{ "cells": [ { "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ "To start AI/ML journey in any field not only pharmaceutical sciences we need DATA. Yes, it's sad to say but to make any inference with fancy like AI/ML tools we need some knowledge, database preparation. Propper data acquisition and collection are quite challenging... We will not spend much time in our class in practical data collection but we have to exclaim, that data is crucial for further exploration models development and actually everything hidden under fancy Artificial Intelligence term. Just to show how this step is important is worth to remember sentence: \"rubbish in, rubbish out\"\n", "\n", "![Image](img/img.png)\n", "\n", "Source:https://www.cleanpng.com/png-garbage-in-garbage-out-management-computer-data-co-1816657/" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "So assuming we have some data lets try to load it, explore and prepare for further use. Please take some advice and use documentation. We will use 2 commands and try modify different arguments to properly load our data. Lets start from simpler command read.csv() and take a look into documentation:\n", "\n", "read.csv(file, header = TRUE, sep = \",\", quote = \"\\\"\",\n", " dec = \".\", fill = TRUE, comment.char = \"\", ...)\n", "\n", "And take a look into a more flexible and complicated function: read.table():\n", "\n", "read.table(file, header = FALSE, sep = \"\", quote = \"\\\"'\",\n", " dec = \".\", numerals = c(\"allow.loss\", \"warn.loss\", \"no.loss\"),\n", " row.names, col.names, as.is = !stringsAsFactors,\n", " na.strings = \"NA\", colClasses = NA, nrows = -1,\n", " skip = 0, check.names = TRUE, fill = !blank.lines.skip,\n", " strip.white = FALSE, blank.lines.skip = TRUE,\n", " comment.char = \"#\",\n", " allowEscapes = FALSE, flush = FALSE,\n", " stringsAsFactors = default.stringsAsFactors(),\n", " fileEncoding = \"\", encoding = \"unknown\", text, skipNul = FALSE\n", "\n", "It looks complicated but let's explain what is most important. \n" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Read data, navigate and clean from missing values" ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "##Let's read data from CSV file and assign it to variable\n", "raw_data<-read.csv(\"BBB_raw_data.csv\")" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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tpsanbasicnegativevsa_hyda_aroweightpeoe_vsa.0peoe_vsa.1peoe_vsa.2peoe_vsa.3...ctdhctaamchgachgrdtan_sp2n_sp3o_sp2o_sp3logBBB
12.03 1 0 167.06700 0 156.293 76.947490 43.44619 0.000000 0.000000 ... 1 1 0.9241 0.9241 1.0000 0.0000 6.0255 0.0000 0.0000 1.08
49.33 0 0 92.64243 6 151.165 38.243390 25.52006 0.000000 8.619013 ... 2 2 1.2685 1.0420 1.0000 0.0000 6.5681 32.0102 33.6135 -0.40
50.53 1 0 295.16700 15 366.485 58.054730124.74020 21.650840 8.619013 ... 1 4 1.2562 1.2562 0.2500 26.9733 10.8567 0.0000 27.5451 0.22
37.39 0 0 319.11220 15 382.552 62.239330124.74020 13.192320 21.785640 ... 1 3 1.1962 1.1962 0.3333 21.7065 11.0017 0.0000 15.1316 0.14
37.39 1 0 299.65800 12 326.464 74.800640118.04060 33.001900 0.000000 ... 1 3 1.2934 1.2934 0.3333 24.2061 10.8109 0.0000 15.1333 0.69
37.39 1 0 289.77770 11 332.492 74.800640109.50990 13.192320 21.785640 ... 1 3 1.2021 1.2021 0.3333 25.5529 11.1218 0.0000 15.1333 0.44
52.57 1 0 218.98350 6 277.388 68.416720 97.55945 0.000000 8.619013 ... 2 3 1.2173 1.0155 0.6667 0.0000 11.1189 54.3645 29.7291 -0.43
40.54 1 0 321.82410 12 421.330 73.389090 99.29238 9.020845 8.458519 ... 1 3 0.8619 0.8619 0.3333 0.0000 4.4417 30.6103 18.8192 1.38
15.27 1 0 304.65160 12 357.566 98.598770 72.39125 0.000000 0.000000 ... 1 1 0.9339 0.9339 1.0000 0.0000 6.7721 0.0000 0.0000 0.75
32.78 1 0 252.95690 6 251.350 85.558800 97.58976 7.411346 0.000000 ... 0 3 0.0000 0.0000 0.0000 0.0000 4.3804 23.1112 3.9461 0.88
64.16 0 0 280.43800 9 412.509 149.284300 95.57485 17.479360 6.699551 ... 0 5 0.0000 0.0000 0.0000 36.5567 5.5680 24.2643 27.6182 0.98
26.79 1 0 373.52830 12 411.614 88.091940135.13780 52.769300 8.458519 ... 0 3 0.0000 0.0000 0.0000 0.0000 13.6002 17.6591 0.0000 0.83
41.46 0 0 185.28620 12 270.719 8.936826 56.05296 13.192320 8.619013 ... 1 2 1.2421 1.2421 0.5000 11.9628 5.7656 49.6203 0.0000 0.61
83.72 0 0 121.92400 11 204.237 44.546770 12.79616 11.190560 37.047600 ... 3 3 1.4549 1.2958 1.0000 68.9601 39.2666 0.0000 0.0000 -1.17
83.85 0 0 209.53080 11 357.232 129.131900 28.02648 8.619013 19.809580 ... 2 4 1.3271 1.1014 0.5000 25.6341 15.4070 89.5176 0.0000 -0.67
83.85 0 0 179.46220 11 278.336 126.879700 32.29187 8.619013 19.809580 ... 2 4 1.3275 1.1016 0.5000 25.6357 15.4070 89.5176 0.0000 -0.66
83.85 0 0 262.92180 17 368.461 131.856900 51.56195 8.619013 19.809580 ... 2 4 1.3370 1.0947 0.5000 18.8411 14.6764 78.7703 0.0000 -0.12
87.34 1 0 314.91220 16 415.538 115.110900125.39060 30.269860 19.809580 ... 2 5 1.3375 1.0949 0.4000 0.0000 23.3469 78.7737 7.4357 -0.73
87.34 1 0 221.26590 16 327.364 58.902470123.18210 21.650840 28.428590 ... 2 5 1.0930 0.9701 0.4000 7.1296 20.6095 93.0297 4.9073 -0.27
87.09 1 0 243.77400 17 338.391 77.856930125.68850 13.192320 28.428590 ... 2 5 1.1464 1.0117 0.4000 21.4881 20.4656 89.6514 0.0000 -0.28
41.57 1 0 313.18400 12 353.486 60.263260122.30600 13.192320 8.619013 ... 1 3 1.4080 1.4080 0.3333 0.0000 9.4907 32.5912 15.1333 -0.24
6.48 0 0 286.70850 12 281.423 69.415820127.91590 0.000000 0.000000 ... 0 1 0.0000 0.0000 0.0000 0.0000 9.6105 0.0000 0.0000 1.17
9.72 0 0 357.27420 12 409.520 47.324380137.34640 52.769300 0.000000 ... 0 2 0.0000 0.0000 0.0000 0.0000 13.6000 0.0000 0.0000 1.38
38.77 0 0 317.15150 12 380.508 114.468900107.42700 30.109360 8.458519 ... 0 4 0.0000 0.0000 0.0000 0.0000 2.9591 27.6067 38.2986 0.89
77.05 0 0 223.75060 16 357.801 65.892550 54.64664 32.201860 12.949530 ... 0 5 0.0000 0.0000 0.0000 59.4528 1.8808 21.9324 13.1949 -0.30
32.78 1 0 252.95690 6 251.350 85.558800 97.58976 7.411346 0.000000 ... 0 3 0.0000 0.0000 0.0000 0.0000 4.3804 23.1112 3.9461 0.88
166.75 1 0 450.76860 16 671.863 117.544500108.51610 32.208150 46.241020 ... 6 7 1.5931 1.3557 0.8571 8.2330 26.0738 62.2338 14.6267 0.08
97.28 0 0 221.54210 16 373.800 61.627160 54.64664 32.201860 0.000000 ... 1 6 0.8415 0.8415 0.1667 52.4538 1.8808 21.9324 40.5716 -1.34
21.26 1 0 194.19430 12 272.755 13.050520 90.22093 0.000000 0.000000 ... 1 2 0.9466 0.9466 0.5000 0.0000 19.2509 0.0000 11.8204 0.39
41.49 1 0 205.30960 12 282.363 36.502170 90.22093 0.000000 0.000000 ... 2 3 0.9466 0.9014 0.6667 0.0000 15.1032 0.0000 26.5173 0.52
.............................. ..............................
36.42 1 0 186.29640 6 310.002 28.636860 25.59232 9.03949317.238030 ... 2 1 1.4039 1.3534 2.0000 11.3976 8.5492 0.0000 0.0000 0.41
57.53 0 0 65.44252 6 136.106 0.000000 31.77004 0.000000 0.000000 ... 2 3 0.9224 0.8645 0.6667 0.0000 0.0000 35.8361 50.1493 -1.10
135.00 1 0 171.86440 5 314.442 78.004730 21.64231 8.53077294.244530 ... 6 4 1.5791 1.3176 1.5000 52.3030 53.6823 0.0000 0.0000 -0.82
93.03 0 0 124.66460 5 236.231 17.061540 58.15469 50.35420015.318560 ... 2 5 1.0009 0.9323 0.4000 57.1157 7.4561 51.0053 42.9693 -1.30
92.79 1 0 277.14990 12 380.472 142.532700 55.75508 4.26538633.983940 ... 2 5 1.2536 1.2298 0.4000 53.4199 17.3810 32.0536 9.3733 -2.00
100.81 0 0 102.98770 11 234.307 23.139060 28.02648 17.23803039.023660 ... 6 2 1.5820 1.4121 3.0000 30.8766 61.9793 0.0000 0.0000 -1.15
135.00 1 0 161.67770 11 316.393 76.984160 28.02648 0.00000081.052210 ... 6 4 1.5799 1.3119 1.5000 50.4879 50.7555 0.0000 0.0000 -1.54
103.89 1 0 132.39610 11 276.344 54.682890 28.02648 0.00000047.642680 ... 5 3 1.5804 1.3458 1.6667 31.4675 42.9190 30.2214 0.0000 -1.57
87.34 1 0 231.45270 10 325.413 110.133800106.12050 30.26986019.809580 ... 2 5 1.3281 1.1018 0.4000 6.7970 25.3091 89.5176 14.4805 -1.12
90.37 0 0 111.19150 0 211.221 33.807460 45.44854 20.58650017.238030 ... 3 4 1.3981 1.2166 0.7500 21.9193 26.3906 24.3632 41.6460 -0.72
41.93 0 0 214.95060 6 300.378 63.727210100.41180 29.872860 0.000000 ... 1 4 0.8429 0.8429 0.2500 0.0000 7.7974 0.0000 41.5589 0.54
75.27 0 0 153.66790 0 238.287 55.450020 12.79616 0.00000017.238030 ... 2 3 1.3622 1.3576 0.6667 0.0000 7.6330 107.6448 0.0000 0.20
58.20 0 0 137.85940 0 242.343 68.246180 13.16662 31.38451017.238030 ... 2 2 1.1802 1.1790 1.0000 0.0000 5.3774 61.1740 0.0000 -0.18
12.03 1 0 187.21860 12 222.311 36.653860 34.12309 7.411346 0.000000 ... 1 1 0.8369 0.8369 1.0000 0.0000 13.3151 0.0000 0.0000 1.11
41.57 1 0 261.34140 6 291.415 89.598560100.97910 13.192320 8.619013 ... 1 3 1.4219 1.4219 0.3333 0.0000 9.4089 40.0660 15.1333 -0.46
64.43 0 0 201.01990 11 303.293 48.831010 73.60896 34.523160 6.699551 ... 0 4 0.0000 0.0000 0.0000 26.6710 1.4254 51.6790 7.2770 -0.29
12.03 0 0 259.91300 12 307.244 32.236780 74.93204 7.411346 0.000000 ... 1 1 0.9167 0.9167 1.0000 0.0000 5.6529 0.0000 0.0000 1.60
72.68 0 0 92.58944 5 180.167 72.069690 21.23693 4.26538626.509130 ... 1 3 1.3242 1.3242 0.3333 22.9136 13.9752 78.1149 0.0000 -0.30
53.01 0 0 333.10930 12 389.903 8.936826142.71500 73.372970 0.000000 ... 1 5 0.9272 0.9272 0.2000 0.0000 2.4561 45.5920 38.3047 -2.15
87.05 1 0 317.19470 11 415.562 113.613100112.59450 25.91623033.983940 ... 2 5 1.2593 1.2315 0.4000 35.3163 27.2831 32.0536 14.4806 -1.06
64.43 0 0 267.14300 11 418.291 79.425320 35.81515 25.502310 6.699551 ... 0 4 0.0000 0.0000 0.0000 29.3531 1.5226 42.3641 4.9821 -0.09
19.37 0 0 239.08210 12 266.368 42.508770129.94240 11.190560 0.000000 ... 0 2 0.0000 0.0000 0.0000 6.5060 10.1542 0.0000 0.0000 0.53
12.47 1 0 228.09380 12 286.782 13.050520126.25580 0.000000 0.000000 ... 0 2 0.0000 0.0000 0.0000 0.0000 11.1883 0.0000 11.7987 1.03
83.56 1 0 303.17710 12 443.369 139.283000 23.53547 4.26538633.983940 ... 2 4 1.2573 1.2312 0.5000 53.4258 17.3810 32.0536 0.0000 -2.00
81.65 0 0 231.25410 16 306.276 14.463440 56.24235 120.050900 0.000000 ... 1 5 0.8783 0.8783 0.2000 105.2087 3.2233 0.0000 11.1725 -0.22
32.70 1 0 233.69200 6 250.362 51.282920109.50990 13.192320 0.000000 ... 1 3 0.8717 0.8717 0.3333 0.0000 3.1150 0.0000 49.6928 -0.02
3.24 0 0 343.24290 10 292.446 40.597020104.67720 13.192320 0.000000 ... 0 1 0.0000 0.0000 0.0000 0.0000 4.6658 0.0000 0.0000 0.08
32.34 1 0 234.79200 6 261.389 75.116270 86.66676 0.000000 8.619013 ... 1 2 1.2276 1.2276 0.5000 0.0000 16.1765 54.3586 0.0000 0.25
37.30 0 0 124.25940 0 143.206 63.980790 14.70850 0.000000 0.000000 ... 1 2 0.9082 0.9082 0.5000 0.0000 0.0000 30.1014 15.9446 -0.84
64.43 0 0 224.75310 10 319.385 74.423320 43.65297 29.686910 6.699551 ... 0 4 0.0000 0.0000 0.0000 26.6654 2.0261 40.4559 4.4697 -0.25
\n" ], "text/latex": [ "\\begin{tabular}{r|lllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllll}\n", " tpsa & nbasic & negative & vsa\\_hyd & a\\_aro & weight & peoe\\_vsa.0 & peoe\\_vsa.1 & peoe\\_vsa.2 & peoe\\_vsa.3 & ... & ctdh & ctaa & mchg & achg & rdta & n\\_sp2 & n\\_sp3 & o\\_sp2 & o\\_sp3 & logBBB\\\\\n", "\\hline\n", "\t 12.03 & 1 & 0 & 167.06700 & 0 & 156.293 & 76.947490 & 43.44619 & 0.000000 & 0.000000 & ... & 1 & 1 & 0.9241 & 0.9241 & 1.0000 & 0.0000 & 6.0255 & 0.0000 & 0.0000 & 1.08 \\\\\n", "\t 49.33 & 0 & 0 & 92.64243 & 6 & 151.165 & 38.243390 & 25.52006 & 0.000000 & 8.619013 & ... & 2 & 2 & 1.2685 & 1.0420 & 1.0000 & 0.0000 & 6.5681 & 32.0102 & 33.6135 & -0.40 \\\\\n", "\t 50.53 & 1 & 0 & 295.16700 & 15 & 366.485 & 58.054730 & 124.74020 & 21.650840 & 8.619013 & ... & 1 & 4 & 1.2562 & 1.2562 & 0.2500 & 26.9733 & 10.8567 & 0.0000 & 27.5451 & 0.22 \\\\\n", "\t 37.39 & 0 & 0 & 319.11220 & 15 & 382.552 & 62.239330 & 124.74020 & 13.192320 & 21.785640 & ... & 1 & 3 & 1.1962 & 1.1962 & 0.3333 & 21.7065 & 11.0017 & 0.0000 & 15.1316 & 0.14 \\\\\n", "\t 37.39 & 1 & 0 & 299.65800 & 12 & 326.464 & 74.800640 & 118.04060 & 33.001900 & 0.000000 & ... & 1 & 3 & 1.2934 & 1.2934 & 0.3333 & 24.2061 & 10.8109 & 0.0000 & 15.1333 & 0.69 \\\\\n", "\t 37.39 & 1 & 0 & 289.77770 & 11 & 332.492 & 74.800640 & 109.50990 & 13.192320 & 21.785640 & ... & 1 & 3 & 1.2021 & 1.2021 & 0.3333 & 25.5529 & 11.1218 & 0.0000 & 15.1333 & 0.44 \\\\\n", "\t 52.57 & 1 & 0 & 218.98350 & 6 & 277.388 & 68.416720 & 97.55945 & 0.000000 & 8.619013 & ... & 2 & 3 & 1.2173 & 1.0155 & 0.6667 & 0.0000 & 11.1189 & 54.3645 & 29.7291 & -0.43 \\\\\n", "\t 40.54 & 1 & 0 & 321.82410 & 12 & 421.330 & 73.389090 & 99.29238 & 9.020845 & 8.458519 & ... & 1 & 3 & 0.8619 & 0.8619 & 0.3333 & 0.0000 & 4.4417 & 30.6103 & 18.8192 & 1.38 \\\\\n", "\t 15.27 & 1 & 0 & 304.65160 & 12 & 357.566 & 98.598770 & 72.39125 & 0.000000 & 0.000000 & ... & 1 & 1 & 0.9339 & 0.9339 & 1.0000 & 0.0000 & 6.7721 & 0.0000 & 0.0000 & 0.75 \\\\\n", "\t 32.78 & 1 & 0 & 252.95690 & 6 & 251.350 & 85.558800 & 97.58976 & 7.411346 & 0.000000 & ... & 0 & 3 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 4.3804 & 23.1112 & 3.9461 & 0.88 \\\\\n", "\t 64.16 & 0 & 0 & 280.43800 & 9 & 412.509 & 149.284300 & 95.57485 & 17.479360 & 6.699551 & ... & 0 & 5 & 0.0000 & 0.0000 & 0.0000 & 36.5567 & 5.5680 & 24.2643 & 27.6182 & 0.98 \\\\\n", "\t 26.79 & 1 & 0 & 373.52830 & 12 & 411.614 & 88.091940 & 135.13780 & 52.769300 & 8.458519 & ... & 0 & 3 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 13.6002 & 17.6591 & 0.0000 & 0.83 \\\\\n", "\t 41.46 & 0 & 0 & 185.28620 & 12 & 270.719 & 8.936826 & 56.05296 & 13.192320 & 8.619013 & ... & 1 & 2 & 1.2421 & 1.2421 & 0.5000 & 11.9628 & 5.7656 & 49.6203 & 0.0000 & 0.61 \\\\\n", "\t 83.72 & 0 & 0 & 121.92400 & 11 & 204.237 & 44.546770 & 12.79616 & 11.190560 & 37.047600 & ... & 3 & 3 & 1.4549 & 1.2958 & 1.0000 & 68.9601 & 39.2666 & 0.0000 & 0.0000 & -1.17 \\\\\n", "\t 83.85 & 0 & 0 & 209.53080 & 11 & 357.232 & 129.131900 & 28.02648 & 8.619013 & 19.809580 & ... & 2 & 4 & 1.3271 & 1.1014 & 0.5000 & 25.6341 & 15.4070 & 89.5176 & 0.0000 & -0.67 \\\\\n", "\t 83.85 & 0 & 0 & 179.46220 & 11 & 278.336 & 126.879700 & 32.29187 & 8.619013 & 19.809580 & ... & 2 & 4 & 1.3275 & 1.1016 & 0.5000 & 25.6357 & 15.4070 & 89.5176 & 0.0000 & -0.66 \\\\\n", "\t 83.85 & 0 & 0 & 262.92180 & 17 & 368.461 & 131.856900 & 51.56195 & 8.619013 & 19.809580 & ... & 2 & 4 & 1.3370 & 1.0947 & 0.5000 & 18.8411 & 14.6764 & 78.7703 & 0.0000 & -0.12 \\\\\n", "\t 87.34 & 1 & 0 & 314.91220 & 16 & 415.538 & 115.110900 & 125.39060 & 30.269860 & 19.809580 & ... & 2 & 5 & 1.3375 & 1.0949 & 0.4000 & 0.0000 & 23.3469 & 78.7737 & 7.4357 & -0.73 \\\\\n", "\t 87.34 & 1 & 0 & 221.26590 & 16 & 327.364 & 58.902470 & 123.18210 & 21.650840 & 28.428590 & ... & 2 & 5 & 1.0930 & 0.9701 & 0.4000 & 7.1296 & 20.6095 & 93.0297 & 4.9073 & -0.27 \\\\\n", "\t 87.09 & 1 & 0 & 243.77400 & 17 & 338.391 & 77.856930 & 125.68850 & 13.192320 & 28.428590 & ... & 2 & 5 & 1.1464 & 1.0117 & 0.4000 & 21.4881 & 20.4656 & 89.6514 & 0.0000 & -0.28 \\\\\n", "\t 41.57 & 1 & 0 & 313.18400 & 12 & 353.486 & 60.263260 & 122.30600 & 13.192320 & 8.619013 & ... & 1 & 3 & 1.4080 & 1.4080 & 0.3333 & 0.0000 & 9.4907 & 32.5912 & 15.1333 & -0.24 \\\\\n", "\t 6.48 & 0 & 0 & 286.70850 & 12 & 281.423 & 69.415820 & 127.91590 & 0.000000 & 0.000000 & ... & 0 & 1 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 9.6105 & 0.0000 & 0.0000 & 1.17 \\\\\n", "\t 9.72 & 0 & 0 & 357.27420 & 12 & 409.520 & 47.324380 & 137.34640 & 52.769300 & 0.000000 & ... & 0 & 2 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 13.6000 & 0.0000 & 0.0000 & 1.38 \\\\\n", "\t 38.77 & 0 & 0 & 317.15150 & 12 & 380.508 & 114.468900 & 107.42700 & 30.109360 & 8.458519 & ... & 0 & 4 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 2.9591 & 27.6067 & 38.2986 & 0.89 \\\\\n", "\t 77.05 & 0 & 0 & 223.75060 & 16 & 357.801 & 65.892550 & 54.64664 & 32.201860 & 12.949530 & ... & 0 & 5 & 0.0000 & 0.0000 & 0.0000 & 59.4528 & 1.8808 & 21.9324 & 13.1949 & -0.30 \\\\\n", "\t 32.78 & 1 & 0 & 252.95690 & 6 & 251.350 & 85.558800 & 97.58976 & 7.411346 & 0.000000 & ... & 0 & 3 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 4.3804 & 23.1112 & 3.9461 & 0.88 \\\\\n", "\t 166.75 & 1 & 0 & 450.76860 & 16 & 671.863 & 117.544500 & 108.51610 & 32.208150 & 46.241020 & ... & 6 & 7 & 1.5931 & 1.3557 & 0.8571 & 8.2330 & 26.0738 & 62.2338 & 14.6267 & 0.08 \\\\\n", "\t 97.28 & 0 & 0 & 221.54210 & 16 & 373.800 & 61.627160 & 54.64664 & 32.201860 & 0.000000 & ... & 1 & 6 & 0.8415 & 0.8415 & 0.1667 & 52.4538 & 1.8808 & 21.9324 & 40.5716 & -1.34 \\\\\n", "\t 21.26 & 1 & 0 & 194.19430 & 12 & 272.755 & 13.050520 & 90.22093 & 0.000000 & 0.000000 & ... & 1 & 2 & 0.9466 & 0.9466 & 0.5000 & 0.0000 & 19.2509 & 0.0000 & 11.8204 & 0.39 \\\\\n", "\t 41.49 & 1 & 0 & 205.30960 & 12 & 282.363 & 36.502170 & 90.22093 & 0.000000 & 0.000000 & ... & 2 & 3 & 0.9466 & 0.9014 & 0.6667 & 0.0000 & 15.1032 & 0.0000 & 26.5173 & 0.52 \\\\\n", "\t ... & ... & ... & ... & ... & ... & ... & ... & ... & ... & & ... & ... & ... & ... & ... & ... & ... & ... & ... & ...\\\\\n", "\t 36.42 & 1 & 0 & 186.29640 & 6 & 310.002 & 28.636860 & 25.59232 & 9.039493 & 17.238030 & ... & 2 & 1 & 1.4039 & 1.3534 & 2.0000 & 11.3976 & 8.5492 & 0.0000 & 0.0000 & 0.41 \\\\\n", "\t 57.53 & 0 & 0 & 65.44252 & 6 & 136.106 & 0.000000 & 31.77004 & 0.000000 & 0.000000 & ... & 2 & 3 & 0.9224 & 0.8645 & 0.6667 & 0.0000 & 0.0000 & 35.8361 & 50.1493 & -1.10 \\\\\n", "\t 135.00 & 1 & 0 & 171.86440 & 5 & 314.442 & 78.004730 & 21.64231 & 8.530772 & 94.244530 & ... & 6 & 4 & 1.5791 & 1.3176 & 1.5000 & 52.3030 & 53.6823 & 0.0000 & 0.0000 & -0.82 \\\\\n", "\t 93.03 & 0 & 0 & 124.66460 & 5 & 236.231 & 17.061540 & 58.15469 & 50.354200 & 15.318560 & ... & 2 & 5 & 1.0009 & 0.9323 & 0.4000 & 57.1157 & 7.4561 & 51.0053 & 42.9693 & -1.30 \\\\\n", "\t 92.79 & 1 & 0 & 277.14990 & 12 & 380.472 & 142.532700 & 55.75508 & 4.265386 & 33.983940 & ... & 2 & 5 & 1.2536 & 1.2298 & 0.4000 & 53.4199 & 17.3810 & 32.0536 & 9.3733 & -2.00 \\\\\n", "\t 100.81 & 0 & 0 & 102.98770 & 11 & 234.307 & 23.139060 & 28.02648 & 17.238030 & 39.023660 & ... & 6 & 2 & 1.5820 & 1.4121 & 3.0000 & 30.8766 & 61.9793 & 0.0000 & 0.0000 & -1.15 \\\\\n", "\t 135.00 & 1 & 0 & 161.67770 & 11 & 316.393 & 76.984160 & 28.02648 & 0.000000 & 81.052210 & ... & 6 & 4 & 1.5799 & 1.3119 & 1.5000 & 50.4879 & 50.7555 & 0.0000 & 0.0000 & -1.54 \\\\\n", "\t 103.89 & 1 & 0 & 132.39610 & 11 & 276.344 & 54.682890 & 28.02648 & 0.000000 & 47.642680 & ... & 5 & 3 & 1.5804 & 1.3458 & 1.6667 & 31.4675 & 42.9190 & 30.2214 & 0.0000 & -1.57 \\\\\n", "\t 87.34 & 1 & 0 & 231.45270 & 10 & 325.413 & 110.133800 & 106.12050 & 30.269860 & 19.809580 & ... & 2 & 5 & 1.3281 & 1.1018 & 0.4000 & 6.7970 & 25.3091 & 89.5176 & 14.4805 & -1.12 \\\\\n", "\t 90.37 & 0 & 0 & 111.19150 & 0 & 211.221 & 33.807460 & 45.44854 & 20.586500 & 17.238030 & ... & 3 & 4 & 1.3981 & 1.2166 & 0.7500 & 21.9193 & 26.3906 & 24.3632 & 41.6460 & -0.72 \\\\\n", "\t 41.93 & 0 & 0 & 214.95060 & 6 & 300.378 & 63.727210 & 100.41180 & 29.872860 & 0.000000 & ... & 1 & 4 & 0.8429 & 0.8429 & 0.2500 & 0.0000 & 7.7974 & 0.0000 & 41.5589 & 0.54 \\\\\n", "\t 75.27 & 0 & 0 & 153.66790 & 0 & 238.287 & 55.450020 & 12.79616 & 0.000000 & 17.238030 & ... & 2 & 3 & 1.3622 & 1.3576 & 0.6667 & 0.0000 & 7.6330 & 107.6448 & 0.0000 & 0.20 \\\\\n", "\t 58.20 & 0 & 0 & 137.85940 & 0 & 242.343 & 68.246180 & 13.16662 & 31.384510 & 17.238030 & ... & 2 & 2 & 1.1802 & 1.1790 & 1.0000 & 0.0000 & 5.3774 & 61.1740 & 0.0000 & -0.18 \\\\\n", "\t 12.03 & 1 & 0 & 187.21860 & 12 & 222.311 & 36.653860 & 34.12309 & 7.411346 & 0.000000 & ... & 1 & 1 & 0.8369 & 0.8369 & 1.0000 & 0.0000 & 13.3151 & 0.0000 & 0.0000 & 1.11 \\\\\n", "\t 41.57 & 1 & 0 & 261.34140 & 6 & 291.415 & 89.598560 & 100.97910 & 13.192320 & 8.619013 & ... & 1 & 3 & 1.4219 & 1.4219 & 0.3333 & 0.0000 & 9.4089 & 40.0660 & 15.1333 & -0.46 \\\\\n", "\t 64.43 & 0 & 0 & 201.01990 & 11 & 303.293 & 48.831010 & 73.60896 & 34.523160 & 6.699551 & ... & 0 & 4 & 0.0000 & 0.0000 & 0.0000 & 26.6710 & 1.4254 & 51.6790 & 7.2770 & -0.29 \\\\\n", "\t 12.03 & 0 & 0 & 259.91300 & 12 & 307.244 & 32.236780 & 74.93204 & 7.411346 & 0.000000 & ... & 1 & 1 & 0.9167 & 0.9167 & 1.0000 & 0.0000 & 5.6529 & 0.0000 & 0.0000 & 1.60 \\\\\n", "\t 72.68 & 0 & 0 & 92.58944 & 5 & 180.167 & 72.069690 & 21.23693 & 4.265386 & 26.509130 & ... & 1 & 3 & 1.3242 & 1.3242 & 0.3333 & 22.9136 & 13.9752 & 78.1149 & 0.0000 & -0.30 \\\\\n", "\t 53.01 & 0 & 0 & 333.10930 & 12 & 389.903 & 8.936826 & 142.71500 & 73.372970 & 0.000000 & ... & 1 & 5 & 0.9272 & 0.9272 & 0.2000 & 0.0000 & 2.4561 & 45.5920 & 38.3047 & -2.15 \\\\\n", "\t 87.05 & 1 & 0 & 317.19470 & 11 & 415.562 & 113.613100 & 112.59450 & 25.916230 & 33.983940 & ... & 2 & 5 & 1.2593 & 1.2315 & 0.4000 & 35.3163 & 27.2831 & 32.0536 & 14.4806 & -1.06 \\\\\n", "\t 64.43 & 0 & 0 & 267.14300 & 11 & 418.291 & 79.425320 & 35.81515 & 25.502310 & 6.699551 & ... & 0 & 4 & 0.0000 & 0.0000 & 0.0000 & 29.3531 & 1.5226 & 42.3641 & 4.9821 & -0.09 \\\\\n", "\t 19.37 & 0 & 0 & 239.08210 & 12 & 266.368 & 42.508770 & 129.94240 & 11.190560 & 0.000000 & ... & 0 & 2 & 0.0000 & 0.0000 & 0.0000 & 6.5060 & 10.1542 & 0.0000 & 0.0000 & 0.53 \\\\\n", "\t 12.47 & 1 & 0 & 228.09380 & 12 & 286.782 & 13.050520 & 126.25580 & 0.000000 & 0.000000 & ... & 0 & 2 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 11.1883 & 0.0000 & 11.7987 & 1.03 \\\\\n", "\t 83.56 & 1 & 0 & 303.17710 & 12 & 443.369 & 139.283000 & 23.53547 & 4.265386 & 33.983940 & ... & 2 & 4 & 1.2573 & 1.2312 & 0.5000 & 53.4258 & 17.3810 & 32.0536 & 0.0000 & -2.00 \\\\\n", "\t 81.65 & 0 & 0 & 231.25410 & 16 & 306.276 & 14.463440 & 56.24235 & 120.050900 & 0.000000 & ... & 1 & 5 & 0.8783 & 0.8783 & 0.2000 & 105.2087 & 3.2233 & 0.0000 & 11.1725 & -0.22 \\\\\n", "\t 32.70 & 1 & 0 & 233.69200 & 6 & 250.362 & 51.282920 & 109.50990 & 13.192320 & 0.000000 & ... & 1 & 3 & 0.8717 & 0.8717 & 0.3333 & 0.0000 & 3.1150 & 0.0000 & 49.6928 & -0.02 \\\\\n", "\t 3.24 & 0 & 0 & 343.24290 & 10 & 292.446 & 40.597020 & 104.67720 & 13.192320 & 0.000000 & ... & 0 & 1 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 4.6658 & 0.0000 & 0.0000 & 0.08 \\\\\n", "\t 32.34 & 1 & 0 & 234.79200 & 6 & 261.389 & 75.116270 & 86.66676 & 0.000000 & 8.619013 & ... & 1 & 2 & 1.2276 & 1.2276 & 0.5000 & 0.0000 & 16.1765 & 54.3586 & 0.0000 & 0.25 \\\\\n", "\t 37.30 & 0 & 0 & 124.25940 & 0 & 143.206 & 63.980790 & 14.70850 & 0.000000 & 0.000000 & ... & 1 & 2 & 0.9082 & 0.9082 & 0.5000 & 0.0000 & 0.0000 & 30.1014 & 15.9446 & -0.84 \\\\\n", "\t 64.43 & 0 & 0 & 224.75310 & 10 & 319.385 & 74.423320 & 43.65297 & 29.686910 & 6.699551 & ... & 0 & 4 & 0.0000 & 0.0000 & 0.0000 & 26.6654 & 2.0261 & 40.4559 & 4.4697 & -0.25 \\\\\n", "\\end{tabular}\n" ], "text/markdown": [ "\n", "| tpsa | nbasic | negative | vsa_hyd | a_aro | weight | peoe_vsa.0 | peoe_vsa.1 | peoe_vsa.2 | peoe_vsa.3 | ... | ctdh | ctaa | mchg | achg | rdta | n_sp2 | n_sp3 | o_sp2 | o_sp3 | logBBB |\n", "|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|\n", "| 12.03 | 1 | 0 | 167.06700 | 0 | 156.293 | 76.947490 | 43.44619 | 0.000000 | 0.000000 | ... | 1 | 1 | 0.9241 | 0.9241 | 1.0000 | 0.0000 | 6.0255 | 0.0000 | 0.0000 | 1.08 |\n", "| 49.33 | 0 | 0 | 92.64243 | 6 | 151.165 | 38.243390 | 25.52006 | 0.000000 | 8.619013 | ... | 2 | 2 | 1.2685 | 1.0420 | 1.0000 | 0.0000 | 6.5681 | 32.0102 | 33.6135 | -0.40 |\n", "| 50.53 | 1 | 0 | 295.16700 | 15 | 366.485 | 58.054730 | 124.74020 | 21.650840 | 8.619013 | ... | 1 | 4 | 1.2562 | 1.2562 | 0.2500 | 26.9733 | 10.8567 | 0.0000 | 27.5451 | 0.22 |\n", "| 37.39 | 0 | 0 | 319.11220 | 15 | 382.552 | 62.239330 | 124.74020 | 13.192320 | 21.785640 | ... | 1 | 3 | 1.1962 | 1.1962 | 0.3333 | 21.7065 | 11.0017 | 0.0000 | 15.1316 | 0.14 |\n", "| 37.39 | 1 | 0 | 299.65800 | 12 | 326.464 | 74.800640 | 118.04060 | 33.001900 | 0.000000 | ... | 1 | 3 | 1.2934 | 1.2934 | 0.3333 | 24.2061 | 10.8109 | 0.0000 | 15.1333 | 0.69 |\n", "| 37.39 | 1 | 0 | 289.77770 | 11 | 332.492 | 74.800640 | 109.50990 | 13.192320 | 21.785640 | ... | 1 | 3 | 1.2021 | 1.2021 | 0.3333 | 25.5529 | 11.1218 | 0.0000 | 15.1333 | 0.44 |\n", "| 52.57 | 1 | 0 | 218.98350 | 6 | 277.388 | 68.416720 | 97.55945 | 0.000000 | 8.619013 | ... | 2 | 3 | 1.2173 | 1.0155 | 0.6667 | 0.0000 | 11.1189 | 54.3645 | 29.7291 | -0.43 |\n", "| 40.54 | 1 | 0 | 321.82410 | 12 | 421.330 | 73.389090 | 99.29238 | 9.020845 | 8.458519 | ... | 1 | 3 | 0.8619 | 0.8619 | 0.3333 | 0.0000 | 4.4417 | 30.6103 | 18.8192 | 1.38 |\n", "| 15.27 | 1 | 0 | 304.65160 | 12 | 357.566 | 98.598770 | 72.39125 | 0.000000 | 0.000000 | ... | 1 | 1 | 0.9339 | 0.9339 | 1.0000 | 0.0000 | 6.7721 | 0.0000 | 0.0000 | 0.75 |\n", "| 32.78 | 1 | 0 | 252.95690 | 6 | 251.350 | 85.558800 | 97.58976 | 7.411346 | 0.000000 | ... | 0 | 3 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 4.3804 | 23.1112 | 3.9461 | 0.88 |\n", "| 64.16 | 0 | 0 | 280.43800 | 9 | 412.509 | 149.284300 | 95.57485 | 17.479360 | 6.699551 | ... | 0 | 5 | 0.0000 | 0.0000 | 0.0000 | 36.5567 | 5.5680 | 24.2643 | 27.6182 | 0.98 |\n", "| 26.79 | 1 | 0 | 373.52830 | 12 | 411.614 | 88.091940 | 135.13780 | 52.769300 | 8.458519 | ... | 0 | 3 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 13.6002 | 17.6591 | 0.0000 | 0.83 |\n", "| 41.46 | 0 | 0 | 185.28620 | 12 | 270.719 | 8.936826 | 56.05296 | 13.192320 | 8.619013 | ... | 1 | 2 | 1.2421 | 1.2421 | 0.5000 | 11.9628 | 5.7656 | 49.6203 | 0.0000 | 0.61 |\n", "| 83.72 | 0 | 0 | 121.92400 | 11 | 204.237 | 44.546770 | 12.79616 | 11.190560 | 37.047600 | ... | 3 | 3 | 1.4549 | 1.2958 | 1.0000 | 68.9601 | 39.2666 | 0.0000 | 0.0000 | -1.17 |\n", "| 83.85 | 0 | 0 | 209.53080 | 11 | 357.232 | 129.131900 | 28.02648 | 8.619013 | 19.809580 | ... | 2 | 4 | 1.3271 | 1.1014 | 0.5000 | 25.6341 | 15.4070 | 89.5176 | 0.0000 | -0.67 |\n", "| 83.85 | 0 | 0 | 179.46220 | 11 | 278.336 | 126.879700 | 32.29187 | 8.619013 | 19.809580 | ... | 2 | 4 | 1.3275 | 1.1016 | 0.5000 | 25.6357 | 15.4070 | 89.5176 | 0.0000 | -0.66 |\n", "| 83.85 | 0 | 0 | 262.92180 | 17 | 368.461 | 131.856900 | 51.56195 | 8.619013 | 19.809580 | ... | 2 | 4 | 1.3370 | 1.0947 | 0.5000 | 18.8411 | 14.6764 | 78.7703 | 0.0000 | -0.12 |\n", "| 87.34 | 1 | 0 | 314.91220 | 16 | 415.538 | 115.110900 | 125.39060 | 30.269860 | 19.809580 | ... | 2 | 5 | 1.3375 | 1.0949 | 0.4000 | 0.0000 | 23.3469 | 78.7737 | 7.4357 | -0.73 |\n", "| 87.34 | 1 | 0 | 221.26590 | 16 | 327.364 | 58.902470 | 123.18210 | 21.650840 | 28.428590 | ... | 2 | 5 | 1.0930 | 0.9701 | 0.4000 | 7.1296 | 20.6095 | 93.0297 | 4.9073 | -0.27 |\n", "| 87.09 | 1 | 0 | 243.77400 | 17 | 338.391 | 77.856930 | 125.68850 | 13.192320 | 28.428590 | ... | 2 | 5 | 1.1464 | 1.0117 | 0.4000 | 21.4881 | 20.4656 | 89.6514 | 0.0000 | -0.28 |\n", "| 41.57 | 1 | 0 | 313.18400 | 12 | 353.486 | 60.263260 | 122.30600 | 13.192320 | 8.619013 | ... | 1 | 3 | 1.4080 | 1.4080 | 0.3333 | 0.0000 | 9.4907 | 32.5912 | 15.1333 | -0.24 |\n", "| 6.48 | 0 | 0 | 286.70850 | 12 | 281.423 | 69.415820 | 127.91590 | 0.000000 | 0.000000 | ... | 0 | 1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 9.6105 | 0.0000 | 0.0000 | 1.17 |\n", "| 9.72 | 0 | 0 | 357.27420 | 12 | 409.520 | 47.324380 | 137.34640 | 52.769300 | 0.000000 | ... | 0 | 2 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 13.6000 | 0.0000 | 0.0000 | 1.38 |\n", "| 38.77 | 0 | 0 | 317.15150 | 12 | 380.508 | 114.468900 | 107.42700 | 30.109360 | 8.458519 | ... | 0 | 4 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 2.9591 | 27.6067 | 38.2986 | 0.89 |\n", "| 77.05 | 0 | 0 | 223.75060 | 16 | 357.801 | 65.892550 | 54.64664 | 32.201860 | 12.949530 | ... | 0 | 5 | 0.0000 | 0.0000 | 0.0000 | 59.4528 | 1.8808 | 21.9324 | 13.1949 | -0.30 |\n", "| 32.78 | 1 | 0 | 252.95690 | 6 | 251.350 | 85.558800 | 97.58976 | 7.411346 | 0.000000 | ... | 0 | 3 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 4.3804 | 23.1112 | 3.9461 | 0.88 |\n", "| 166.75 | 1 | 0 | 450.76860 | 16 | 671.863 | 117.544500 | 108.51610 | 32.208150 | 46.241020 | ... | 6 | 7 | 1.5931 | 1.3557 | 0.8571 | 8.2330 | 26.0738 | 62.2338 | 14.6267 | 0.08 |\n", "| 97.28 | 0 | 0 | 221.54210 | 16 | 373.800 | 61.627160 | 54.64664 | 32.201860 | 0.000000 | ... | 1 | 6 | 0.8415 | 0.8415 | 0.1667 | 52.4538 | 1.8808 | 21.9324 | 40.5716 | -1.34 |\n", "| 21.26 | 1 | 0 | 194.19430 | 12 | 272.755 | 13.050520 | 90.22093 | 0.000000 | 0.000000 | ... | 1 | 2 | 0.9466 | 0.9466 | 0.5000 | 0.0000 | 19.2509 | 0.0000 | 11.8204 | 0.39 |\n", "| 41.49 | 1 | 0 | 205.30960 | 12 | 282.363 | 36.502170 | 90.22093 | 0.000000 | 0.000000 | ... | 2 | 3 | 0.9466 | 0.9014 | 0.6667 | 0.0000 | 15.1032 | 0.0000 | 26.5173 | 0.52 |\n", "| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |\n", "| 36.42 | 1 | 0 | 186.29640 | 6 | 310.002 | 28.636860 | 25.59232 | 9.039493 | 17.238030 | ... | 2 | 1 | 1.4039 | 1.3534 | 2.0000 | 11.3976 | 8.5492 | 0.0000 | 0.0000 | 0.41 |\n", "| 57.53 | 0 | 0 | 65.44252 | 6 | 136.106 | 0.000000 | 31.77004 | 0.000000 | 0.000000 | ... | 2 | 3 | 0.9224 | 0.8645 | 0.6667 | 0.0000 | 0.0000 | 35.8361 | 50.1493 | -1.10 |\n", "| 135.00 | 1 | 0 | 171.86440 | 5 | 314.442 | 78.004730 | 21.64231 | 8.530772 | 94.244530 | ... | 6 | 4 | 1.5791 | 1.3176 | 1.5000 | 52.3030 | 53.6823 | 0.0000 | 0.0000 | -0.82 |\n", "| 93.03 | 0 | 0 | 124.66460 | 5 | 236.231 | 17.061540 | 58.15469 | 50.354200 | 15.318560 | ... | 2 | 5 | 1.0009 | 0.9323 | 0.4000 | 57.1157 | 7.4561 | 51.0053 | 42.9693 | -1.30 |\n", "| 92.79 | 1 | 0 | 277.14990 | 12 | 380.472 | 142.532700 | 55.75508 | 4.265386 | 33.983940 | ... | 2 | 5 | 1.2536 | 1.2298 | 0.4000 | 53.4199 | 17.3810 | 32.0536 | 9.3733 | -2.00 |\n", "| 100.81 | 0 | 0 | 102.98770 | 11 | 234.307 | 23.139060 | 28.02648 | 17.238030 | 39.023660 | ... | 6 | 2 | 1.5820 | 1.4121 | 3.0000 | 30.8766 | 61.9793 | 0.0000 | 0.0000 | -1.15 |\n", "| 135.00 | 1 | 0 | 161.67770 | 11 | 316.393 | 76.984160 | 28.02648 | 0.000000 | 81.052210 | ... | 6 | 4 | 1.5799 | 1.3119 | 1.5000 | 50.4879 | 50.7555 | 0.0000 | 0.0000 | -1.54 |\n", "| 103.89 | 1 | 0 | 132.39610 | 11 | 276.344 | 54.682890 | 28.02648 | 0.000000 | 47.642680 | ... | 5 | 3 | 1.5804 | 1.3458 | 1.6667 | 31.4675 | 42.9190 | 30.2214 | 0.0000 | -1.57 |\n", "| 87.34 | 1 | 0 | 231.45270 | 10 | 325.413 | 110.133800 | 106.12050 | 30.269860 | 19.809580 | ... | 2 | 5 | 1.3281 | 1.1018 | 0.4000 | 6.7970 | 25.3091 | 89.5176 | 14.4805 | -1.12 |\n", "| 90.37 | 0 | 0 | 111.19150 | 0 | 211.221 | 33.807460 | 45.44854 | 20.586500 | 17.238030 | ... | 3 | 4 | 1.3981 | 1.2166 | 0.7500 | 21.9193 | 26.3906 | 24.3632 | 41.6460 | -0.72 |\n", "| 41.93 | 0 | 0 | 214.95060 | 6 | 300.378 | 63.727210 | 100.41180 | 29.872860 | 0.000000 | ... | 1 | 4 | 0.8429 | 0.8429 | 0.2500 | 0.0000 | 7.7974 | 0.0000 | 41.5589 | 0.54 |\n", "| 75.27 | 0 | 0 | 153.66790 | 0 | 238.287 | 55.450020 | 12.79616 | 0.000000 | 17.238030 | ... | 2 | 3 | 1.3622 | 1.3576 | 0.6667 | 0.0000 | 7.6330 | 107.6448 | 0.0000 | 0.20 |\n", "| 58.20 | 0 | 0 | 137.85940 | 0 | 242.343 | 68.246180 | 13.16662 | 31.384510 | 17.238030 | ... | 2 | 2 | 1.1802 | 1.1790 | 1.0000 | 0.0000 | 5.3774 | 61.1740 | 0.0000 | -0.18 |\n", "| 12.03 | 1 | 0 | 187.21860 | 12 | 222.311 | 36.653860 | 34.12309 | 7.411346 | 0.000000 | ... | 1 | 1 | 0.8369 | 0.8369 | 1.0000 | 0.0000 | 13.3151 | 0.0000 | 0.0000 | 1.11 |\n", "| 41.57 | 1 | 0 | 261.34140 | 6 | 291.415 | 89.598560 | 100.97910 | 13.192320 | 8.619013 | ... | 1 | 3 | 1.4219 | 1.4219 | 0.3333 | 0.0000 | 9.4089 | 40.0660 | 15.1333 | -0.46 |\n", "| 64.43 | 0 | 0 | 201.01990 | 11 | 303.293 | 48.831010 | 73.60896 | 34.523160 | 6.699551 | ... | 0 | 4 | 0.0000 | 0.0000 | 0.0000 | 26.6710 | 1.4254 | 51.6790 | 7.2770 | -0.29 |\n", "| 12.03 | 0 | 0 | 259.91300 | 12 | 307.244 | 32.236780 | 74.93204 | 7.411346 | 0.000000 | ... | 1 | 1 | 0.9167 | 0.9167 | 1.0000 | 0.0000 | 5.6529 | 0.0000 | 0.0000 | 1.60 |\n", "| 72.68 | 0 | 0 | 92.58944 | 5 | 180.167 | 72.069690 | 21.23693 | 4.265386 | 26.509130 | ... | 1 | 3 | 1.3242 | 1.3242 | 0.3333 | 22.9136 | 13.9752 | 78.1149 | 0.0000 | -0.30 |\n", "| 53.01 | 0 | 0 | 333.10930 | 12 | 389.903 | 8.936826 | 142.71500 | 73.372970 | 0.000000 | ... | 1 | 5 | 0.9272 | 0.9272 | 0.2000 | 0.0000 | 2.4561 | 45.5920 | 38.3047 | -2.15 |\n", "| 87.05 | 1 | 0 | 317.19470 | 11 | 415.562 | 113.613100 | 112.59450 | 25.916230 | 33.983940 | ... | 2 | 5 | 1.2593 | 1.2315 | 0.4000 | 35.3163 | 27.2831 | 32.0536 | 14.4806 | -1.06 |\n", "| 64.43 | 0 | 0 | 267.14300 | 11 | 418.291 | 79.425320 | 35.81515 | 25.502310 | 6.699551 | ... | 0 | 4 | 0.0000 | 0.0000 | 0.0000 | 29.3531 | 1.5226 | 42.3641 | 4.9821 | -0.09 |\n", "| 19.37 | 0 | 0 | 239.08210 | 12 | 266.368 | 42.508770 | 129.94240 | 11.190560 | 0.000000 | ... | 0 | 2 | 0.0000 | 0.0000 | 0.0000 | 6.5060 | 10.1542 | 0.0000 | 0.0000 | 0.53 |\n", "| 12.47 | 1 | 0 | 228.09380 | 12 | 286.782 | 13.050520 | 126.25580 | 0.000000 | 0.000000 | ... | 0 | 2 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 11.1883 | 0.0000 | 11.7987 | 1.03 |\n", "| 83.56 | 1 | 0 | 303.17710 | 12 | 443.369 | 139.283000 | 23.53547 | 4.265386 | 33.983940 | ... | 2 | 4 | 1.2573 | 1.2312 | 0.5000 | 53.4258 | 17.3810 | 32.0536 | 0.0000 | -2.00 |\n", "| 81.65 | 0 | 0 | 231.25410 | 16 | 306.276 | 14.463440 | 56.24235 | 120.050900 | 0.000000 | ... | 1 | 5 | 0.8783 | 0.8783 | 0.2000 | 105.2087 | 3.2233 | 0.0000 | 11.1725 | -0.22 |\n", "| 32.70 | 1 | 0 | 233.69200 | 6 | 250.362 | 51.282920 | 109.50990 | 13.192320 | 0.000000 | ... | 1 | 3 | 0.8717 | 0.8717 | 0.3333 | 0.0000 | 3.1150 | 0.0000 | 49.6928 | -0.02 |\n", "| 3.24 | 0 | 0 | 343.24290 | 10 | 292.446 | 40.597020 | 104.67720 | 13.192320 | 0.000000 | ... | 0 | 1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 4.6658 | 0.0000 | 0.0000 | 0.08 |\n", "| 32.34 | 1 | 0 | 234.79200 | 6 | 261.389 | 75.116270 | 86.66676 | 0.000000 | 8.619013 | ... | 1 | 2 | 1.2276 | 1.2276 | 0.5000 | 0.0000 | 16.1765 | 54.3586 | 0.0000 | 0.25 |\n", "| 37.30 | 0 | 0 | 124.25940 | 0 | 143.206 | 63.980790 | 14.70850 | 0.000000 | 0.000000 | ... | 1 | 2 | 0.9082 | 0.9082 | 0.5000 | 0.0000 | 0.0000 | 30.1014 | 15.9446 | -0.84 |\n", "| 64.43 | 0 | 0 | 224.75310 | 10 | 319.385 | 74.423320 | 43.65297 | 29.686910 | 6.699551 | ... | 0 | 4 | 0.0000 | 0.0000 | 0.0000 | 26.6654 | 2.0261 | 40.4559 | 4.4697 | -0.25 |\n", "\n" ], "text/plain": [ " tpsa nbasic negative vsa_hyd a_aro weight peoe_vsa.0 peoe_vsa.1\n", "1 12.03 1 0 167.06700 0 156.293 76.947490 43.44619 \n", "2 49.33 0 0 92.64243 6 151.165 38.243390 25.52006 \n", "3 50.53 1 0 295.16700 15 366.485 58.054730 124.74020 \n", "4 37.39 0 0 319.11220 15 382.552 62.239330 124.74020 \n", "5 37.39 1 0 299.65800 12 326.464 74.800640 118.04060 \n", "6 37.39 1 0 289.77770 11 332.492 74.800640 109.50990 \n", "7 52.57 1 0 218.98350 6 277.388 68.416720 97.55945 \n", "8 40.54 1 0 321.82410 12 421.330 73.389090 99.29238 \n", "9 15.27 1 0 304.65160 12 357.566 98.598770 72.39125 \n", "10 32.78 1 0 252.95690 6 251.350 85.558800 97.58976 \n", "11 64.16 0 0 280.43800 9 412.509 149.284300 95.57485 \n", "12 26.79 1 0 373.52830 12 411.614 88.091940 135.13780 \n", "13 41.46 0 0 185.28620 12 270.719 8.936826 56.05296 \n", "14 83.72 0 0 121.92400 11 204.237 44.546770 12.79616 \n", "15 83.85 0 0 209.53080 11 357.232 129.131900 28.02648 \n", "16 83.85 0 0 179.46220 11 278.336 126.879700 32.29187 \n", "17 83.85 0 0 262.92180 17 368.461 131.856900 51.56195 \n", "18 87.34 1 0 314.91220 16 415.538 115.110900 125.39060 \n", "19 87.34 1 0 221.26590 16 327.364 58.902470 123.18210 \n", "20 87.09 1 0 243.77400 17 338.391 77.856930 125.68850 \n", "21 41.57 1 0 313.18400 12 353.486 60.263260 122.30600 \n", "22 6.48 0 0 286.70850 12 281.423 69.415820 127.91590 \n", "23 9.72 0 0 357.27420 12 409.520 47.324380 137.34640 \n", "24 38.77 0 0 317.15150 12 380.508 114.468900 107.42700 \n", "25 77.05 0 0 223.75060 16 357.801 65.892550 54.64664 \n", "26 32.78 1 0 252.95690 6 251.350 85.558800 97.58976 \n", "27 166.75 1 0 450.76860 16 671.863 117.544500 108.51610 \n", "28 97.28 0 0 221.54210 16 373.800 61.627160 54.64664 \n", "29 21.26 1 0 194.19430 12 272.755 13.050520 90.22093 \n", "30 41.49 1 0 205.30960 12 282.363 36.502170 90.22093 \n", "... ... ... ... ... ... ... ... ... \n", "180 36.42 1 0 186.29640 6 310.002 28.636860 25.59232 \n", "181 57.53 0 0 65.44252 6 136.106 0.000000 31.77004 \n", "182 135.00 1 0 171.86440 5 314.442 78.004730 21.64231 \n", "183 93.03 0 0 124.66460 5 236.231 17.061540 58.15469 \n", "184 92.79 1 0 277.14990 12 380.472 142.532700 55.75508 \n", "185 100.81 0 0 102.98770 11 234.307 23.139060 28.02648 \n", "186 135.00 1 0 161.67770 11 316.393 76.984160 28.02648 \n", "187 103.89 1 0 132.39610 11 276.344 54.682890 28.02648 \n", "188 87.34 1 0 231.45270 10 325.413 110.133800 106.12050 \n", "189 90.37 0 0 111.19150 0 211.221 33.807460 45.44854 \n", "190 41.93 0 0 214.95060 6 300.378 63.727210 100.41180 \n", "191 75.27 0 0 153.66790 0 238.287 55.450020 12.79616 \n", "192 58.20 0 0 137.85940 0 242.343 68.246180 13.16662 \n", "193 12.03 1 0 187.21860 12 222.311 36.653860 34.12309 \n", "194 41.57 1 0 261.34140 6 291.415 89.598560 100.97910 \n", "195 64.43 0 0 201.01990 11 303.293 48.831010 73.60896 \n", "196 12.03 0 0 259.91300 12 307.244 32.236780 74.93204 \n", "197 72.68 0 0 92.58944 5 180.167 72.069690 21.23693 \n", "198 53.01 0 0 333.10930 12 389.903 8.936826 142.71500 \n", "199 87.05 1 0 317.19470 11 415.562 113.613100 112.59450 \n", "200 64.43 0 0 267.14300 11 418.291 79.425320 35.81515 \n", "201 19.37 0 0 239.08210 12 266.368 42.508770 129.94240 \n", "202 12.47 1 0 228.09380 12 286.782 13.050520 126.25580 \n", "203 83.56 1 0 303.17710 12 443.369 139.283000 23.53547 \n", "204 81.65 0 0 231.25410 16 306.276 14.463440 56.24235 \n", "205 32.70 1 0 233.69200 6 250.362 51.282920 109.50990 \n", "206 3.24 0 0 343.24290 10 292.446 40.597020 104.67720 \n", "207 32.34 1 0 234.79200 6 261.389 75.116270 86.66676 \n", "208 37.30 0 0 124.25940 0 143.206 63.980790 14.70850 \n", "209 64.43 0 0 224.75310 10 319.385 74.423320 43.65297 \n", " peoe_vsa.2 peoe_vsa.3 ... ctdh ctaa mchg achg rdta n_sp2 n_sp3 \n", "1 0.000000 0.000000 ... 1 1 0.9241 0.9241 1.0000 0.0000 6.0255\n", "2 0.000000 8.619013 ... 2 2 1.2685 1.0420 1.0000 0.0000 6.5681\n", "3 21.650840 8.619013 ... 1 4 1.2562 1.2562 0.2500 26.9733 10.8567\n", "4 13.192320 21.785640 ... 1 3 1.1962 1.1962 0.3333 21.7065 11.0017\n", "5 33.001900 0.000000 ... 1 3 1.2934 1.2934 0.3333 24.2061 10.8109\n", "6 13.192320 21.785640 ... 1 3 1.2021 1.2021 0.3333 25.5529 11.1218\n", "7 0.000000 8.619013 ... 2 3 1.2173 1.0155 0.6667 0.0000 11.1189\n", "8 9.020845 8.458519 ... 1 3 0.8619 0.8619 0.3333 0.0000 4.4417\n", "9 0.000000 0.000000 ... 1 1 0.9339 0.9339 1.0000 0.0000 6.7721\n", "10 7.411346 0.000000 ... 0 3 0.0000 0.0000 0.0000 0.0000 4.3804\n", "11 17.479360 6.699551 ... 0 5 0.0000 0.0000 0.0000 36.5567 5.5680\n", "12 52.769300 8.458519 ... 0 3 0.0000 0.0000 0.0000 0.0000 13.6002\n", "13 13.192320 8.619013 ... 1 2 1.2421 1.2421 0.5000 11.9628 5.7656\n", "14 11.190560 37.047600 ... 3 3 1.4549 1.2958 1.0000 68.9601 39.2666\n", "15 8.619013 19.809580 ... 2 4 1.3271 1.1014 0.5000 25.6341 15.4070\n", "16 8.619013 19.809580 ... 2 4 1.3275 1.1016 0.5000 25.6357 15.4070\n", "17 8.619013 19.809580 ... 2 4 1.3370 1.0947 0.5000 18.8411 14.6764\n", "18 30.269860 19.809580 ... 2 5 1.3375 1.0949 0.4000 0.0000 23.3469\n", "19 21.650840 28.428590 ... 2 5 1.0930 0.9701 0.4000 7.1296 20.6095\n", "20 13.192320 28.428590 ... 2 5 1.1464 1.0117 0.4000 21.4881 20.4656\n", "21 13.192320 8.619013 ... 1 3 1.4080 1.4080 0.3333 0.0000 9.4907\n", "22 0.000000 0.000000 ... 0 1 0.0000 0.0000 0.0000 0.0000 9.6105\n", "23 52.769300 0.000000 ... 0 2 0.0000 0.0000 0.0000 0.0000 13.6000\n", "24 30.109360 8.458519 ... 0 4 0.0000 0.0000 0.0000 0.0000 2.9591\n", "25 32.201860 12.949530 ... 0 5 0.0000 0.0000 0.0000 59.4528 1.8808\n", "26 7.411346 0.000000 ... 0 3 0.0000 0.0000 0.0000 0.0000 4.3804\n", "27 32.208150 46.241020 ... 6 7 1.5931 1.3557 0.8571 8.2330 26.0738\n", "28 32.201860 0.000000 ... 1 6 0.8415 0.8415 0.1667 52.4538 1.8808\n", "29 0.000000 0.000000 ... 1 2 0.9466 0.9466 0.5000 0.0000 19.2509\n", "30 0.000000 0.000000 ... 2 3 0.9466 0.9014 0.6667 0.0000 15.1032\n", "... ... ... ... ... ... ... ... ... ... \n", "180 9.039493 17.238030 ... 2 1 1.4039 1.3534 2.0000 11.3976 8.5492\n", "181 0.000000 0.000000 ... 2 3 0.9224 0.8645 0.6667 0.0000 0.0000\n", "182 8.530772 94.244530 ... 6 4 1.5791 1.3176 1.5000 52.3030 53.6823\n", "183 50.354200 15.318560 ... 2 5 1.0009 0.9323 0.4000 57.1157 7.4561\n", "184 4.265386 33.983940 ... 2 5 1.2536 1.2298 0.4000 53.4199 17.3810\n", "185 17.238030 39.023660 ... 6 2 1.5820 1.4121 3.0000 30.8766 61.9793\n", "186 0.000000 81.052210 ... 6 4 1.5799 1.3119 1.5000 50.4879 50.7555\n", "187 0.000000 47.642680 ... 5 3 1.5804 1.3458 1.6667 31.4675 42.9190\n", "188 30.269860 19.809580 ... 2 5 1.3281 1.1018 0.4000 6.7970 25.3091\n", "189 20.586500 17.238030 ... 3 4 1.3981 1.2166 0.7500 21.9193 26.3906\n", "190 29.872860 0.000000 ... 1 4 0.8429 0.8429 0.2500 0.0000 7.7974\n", "191 0.000000 17.238030 ... 2 3 1.3622 1.3576 0.6667 0.0000 7.6330\n", "192 31.384510 17.238030 ... 2 2 1.1802 1.1790 1.0000 0.0000 5.3774\n", "193 7.411346 0.000000 ... 1 1 0.8369 0.8369 1.0000 0.0000 13.3151\n", "194 13.192320 8.619013 ... 1 3 1.4219 1.4219 0.3333 0.0000 9.4089\n", "195 34.523160 6.699551 ... 0 4 0.0000 0.0000 0.0000 26.6710 1.4254\n", "196 7.411346 0.000000 ... 1 1 0.9167 0.9167 1.0000 0.0000 5.6529\n", "197 4.265386 26.509130 ... 1 3 1.3242 1.3242 0.3333 22.9136 13.9752\n", "198 73.372970 0.000000 ... 1 5 0.9272 0.9272 0.2000 0.0000 2.4561\n", "199 25.916230 33.983940 ... 2 5 1.2593 1.2315 0.4000 35.3163 27.2831\n", "200 25.502310 6.699551 ... 0 4 0.0000 0.0000 0.0000 29.3531 1.5226\n", "201 11.190560 0.000000 ... 0 2 0.0000 0.0000 0.0000 6.5060 10.1542\n", "202 0.000000 0.000000 ... 0 2 0.0000 0.0000 0.0000 0.0000 11.1883\n", "203 4.265386 33.983940 ... 2 4 1.2573 1.2312 0.5000 53.4258 17.3810\n", "204 120.050900 0.000000 ... 1 5 0.8783 0.8783 0.2000 105.2087 3.2233\n", "205 13.192320 0.000000 ... 1 3 0.8717 0.8717 0.3333 0.0000 3.1150\n", "206 13.192320 0.000000 ... 0 1 0.0000 0.0000 0.0000 0.0000 4.6658\n", "207 0.000000 8.619013 ... 1 2 1.2276 1.2276 0.5000 0.0000 16.1765\n", "208 0.000000 0.000000 ... 1 2 0.9082 0.9082 0.5000 0.0000 0.0000\n", "209 29.686910 6.699551 ... 0 4 0.0000 0.0000 0.0000 26.6654 2.0261\n", " o_sp2 o_sp3 logBBB\n", "1 0.0000 0.0000 1.08 \n", "2 32.0102 33.6135 -0.40 \n", "3 0.0000 27.5451 0.22 \n", "4 0.0000 15.1316 0.14 \n", "5 0.0000 15.1333 0.69 \n", "6 0.0000 15.1333 0.44 \n", "7 54.3645 29.7291 -0.43 \n", "8 30.6103 18.8192 1.38 \n", "9 0.0000 0.0000 0.75 \n", "10 23.1112 3.9461 0.88 \n", "11 24.2643 27.6182 0.98 \n", "12 17.6591 0.0000 0.83 \n", "13 49.6203 0.0000 0.61 \n", "14 0.0000 0.0000 -1.17 \n", "15 89.5176 0.0000 -0.67 \n", "16 89.5176 0.0000 -0.66 \n", "17 78.7703 0.0000 -0.12 \n", "18 78.7737 7.4357 -0.73 \n", "19 93.0297 4.9073 -0.27 \n", "20 89.6514 0.0000 -0.28 \n", "21 32.5912 15.1333 -0.24 \n", "22 0.0000 0.0000 1.17 \n", "23 0.0000 0.0000 1.38 \n", "24 27.6067 38.2986 0.89 \n", "25 21.9324 13.1949 -0.30 \n", "26 23.1112 3.9461 0.88 \n", "27 62.2338 14.6267 0.08 \n", "28 21.9324 40.5716 -1.34 \n", "29 0.0000 11.8204 0.39 \n", "30 0.0000 26.5173 0.52 \n", "... ... ... ... \n", "180 0.0000 0.0000 0.41 \n", "181 35.8361 50.1493 -1.10 \n", "182 0.0000 0.0000 -0.82 \n", "183 51.0053 42.9693 -1.30 \n", "184 32.0536 9.3733 -2.00 \n", "185 0.0000 0.0000 -1.15 \n", "186 0.0000 0.0000 -1.54 \n", "187 30.2214 0.0000 -1.57 \n", "188 89.5176 14.4805 -1.12 \n", "189 24.3632 41.6460 -0.72 \n", "190 0.0000 41.5589 0.54 \n", "191 107.6448 0.0000 0.20 \n", "192 61.1740 0.0000 -0.18 \n", "193 0.0000 0.0000 1.11 \n", "194 40.0660 15.1333 -0.46 \n", "195 51.6790 7.2770 -0.29 \n", "196 0.0000 0.0000 1.60 \n", "197 78.1149 0.0000 -0.30 \n", "198 45.5920 38.3047 -2.15 \n", "199 32.0536 14.4806 -1.06 \n", "200 42.3641 4.9821 -0.09 \n", "201 0.0000 0.0000 0.53 \n", "202 0.0000 11.7987 1.03 \n", "203 32.0536 0.0000 -2.00 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tpsanbasicnegativevsa_hyda_aroweightpeoe_vsa.0peoe_vsa.1peoe_vsa.2peoe_vsa.3...ctdhctaamchgachgrdtan_sp2n_sp3o_sp2o_sp3logBBB
12.03 1 0 167.067 0 156.293 76.9474943.446190 0 ... 1 1 0.9241 0.9241 1 0 6.0255 0 0 1.08
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33.290001\n", "\\item 67.43\n", "\\item 33.290001\n", "\\item 33.290001\n", "\\item 42.52\n", "\\item 42.52\n", "\\item 42.52\n", "\\item 23.549999\n", "\\item 29.950001\n", "\\item 24.5\n", "\\item 40.619999\n", "\\item 118.029999\n", "\\item 66.480003\n", "\\item 89.75\n", "\\item 55.400002\n", "\\item 98.540001\n", "\\item 37.299999\n", "\\item 101.900002\n", "\\item 61.880001\n", "\\item 70.669998\n", "\\item 44.73\n", "\\item 46.18\n", "\\item 131.190002\n", "\\item 75.809998\n", "\\item 51.110001\n", "\\item 46.18\n", "\\item 46.18\n", "\\item 46.18\n", "\\item 46.18\n", "\\item 46.18\n", "\\item 53.599998\n", "\\item 83.559998\n", "\\item 40.16\n", "\\item 38.91\n", "\\item 38.91\n", "\\item 64.629997\n", "\\item 24.5\n", "\\item 59.32\n", "\\item 35.5\n", "\\item 52.049999\n", "\\item 55.43\n", "\\item 91.480003\n", "\\item 34.029999\n", "\\item 29.26\n", "\\item 15.27\n", "\\item 29.26\n", "\\item 28.16\n", "\\item 69.260002\n", "\\item 72.5\n", "\\item 12.03\n", "\\item 36.419998\n", "\\item 72.419998\n", "\\item 40.619999\n", "\\item 49.41\n", "\\item 37.810001\n", "\\item 36.419998\n", "\\item 6.48\n", "\\item 74.790001\n", "\\item 52.8654324230769\n", "\\item 43.07\n", "\\item 43.07\n", "\\item 84.580002\n", "\\item 46.330002\n", "\\item 133.080002\n", "\\item 84.32\n", "\\item 23.549999\n", "\\item 41.93\n", "\\item 36.419998\n", "\\item 78.010002\n", "\\item 58.860001\n", "\\item 87.660004\n", "\\item 36.419998\n", "\\item 36.419998\n", "\\item 36.419998\n", "\\item 36.419998\n", "\\item 36.419998\n", "\\item 43.32\n", "\\item 32.669998\n", "\\item 36.419998\n", "\\item 34.029999\n", "\\item 33.200001\n", "\\item 24.92\n", "\\item 75.269997\n", "\\item 40.619999\n", "\\item 55.84\n", "\\item 15.27\n", "\\item 3.24\n", "\\item 6.48\n", "\\item 6.48\n", "\\item 63.599998\n", "\\item 43.700001\n", "\\item 62.299999\n", "\\item 88.889999\n", "\\item 66.839996\n", "\\item 52.93\n", "\\item 75.269997\n", "\\item 75.269997\n", "\\item 40.540001\n", "\\item 73.099998\n", "\\item 41.490002\n", "\\item 55.84\n", "\\item 6.48\n", "\\item 68.529999\n", "\\item 43.779999\n", "\\item 16.129999\n", "\\item 24.92\n", "\\item 66.480003\n", "\\item 45.59\n", "\\item 37.299999\n", "\\item 24.92\n", "\\item 58.200001\n", "\\item 75.269997\n", "\\item 75.269997\n", "\\item 78.82\n", "\\item 61.82\n", "\\item 30.17\n", "\\item 72.68\n", "\\item 28.6\n", "\\item 36.419998\n", "\\item 36.419998\n", "\\item 36.419998\n", "\\item 30.18\n", "\\item 50.41\n", "\\item 50.41\n", "\\item 26.93\n", "\\item 61.689999\n", "\\item 72.68\n", "\\item 38.91\n", "\\item 16.129999\n", "\\item 50.720001\n", "\\item 36.419998\n", "\\item 83.580002\n", "\\item 70.589996\n", "\\item 35.939999\n", "\\item 36.419998\n", "\\item 57.529999\n", "\\item 135\n", "\\item 93.029999\n", "\\item 92.790001\n", "\\item 100.809998\n", "\\item 135\n", "\\item 103.889999\n", "\\item 87.339996\n", "\\item 90.370003\n", "\\item 41.93\n", "\\item 75.269997\n", "\\item 58.200001\n", "\\item 12.03\n", "\\item 41.57\n", "\\item 64.43\n", "\\item 12.03\n", "\\item 72.68\n", "\\item 53.009998\n", "\\item 87.050003\n", "\\item 64.43\n", "\\item 19.370001\n", "\\item 12.47\n", "\\item 83.559998\n", "\\item 81.650002\n", "\\item 32.700001\n", "\\item 3.24\n", "\\item 32.34\n", "\\item 37.299999\n", "\\item 64.43\n", "\\end{enumerate*}\n" ], "text/markdown": [ "1. 12.03\n", "2. 49.330002\n", "3. 50.529999\n", "4. 37.389999\n", "5. 37.389999\n", "6. 37.389999\n", "7. 52.57\n", "8. 40.540001\n", "9. 15.27\n", "10. 32.779999\n", "11. 64.160004\n", "12. 26.790001\n", "13. 41.459999\n", "14. 83.720001\n", "15. 83.849998\n", "16. 83.849998\n", "17. 83.849998\n", "18. 87.339996\n", "19. 87.339996\n", "20. 87.089996\n", "21. 41.57\n", "22. 6.48\n", "23. 9.72\n", "24. 38.77\n", "25. 77.050003\n", "26. 32.779999\n", "27. 166.75\n", "28. 97.279999\n", "29. 21.26\n", "30. 41.490002\n", "31. 58.119999\n", "32. 117.510002\n", "33. 110.599998\n", "34. 55.560001\n", "35. 24.5\n", "36. 32.700001\n", "37. 41.490002\n", "38. 36.419998\n", "39. 55.43\n", "40. 39.68\n", "41. 32.34\n", "42. 75.269997\n", "43. 84.389999\n", "44. 33.290001\n", "45. 74.160004\n", "46. 33.290001\n", "47. 67.43\n", "48. 33.290001\n", "49. 33.290001\n", "50. 42.52\n", "51. 42.52\n", "52. 42.52\n", "53. 23.549999\n", "54. 29.950001\n", "55. 24.5\n", "56. 40.619999\n", "57. 118.029999\n", "58. 66.480003\n", "59. 89.75\n", "60. 55.400002\n", "61. 98.540001\n", "62. 37.299999\n", "63. 101.900002\n", "64. 61.880001\n", "65. 70.669998\n", "66. 44.73\n", "67. 46.18\n", "68. 131.190002\n", "69. 75.809998\n", "70. 51.110001\n", "71. 46.18\n", "72. 46.18\n", "73. 46.18\n", "74. 46.18\n", "75. 46.18\n", "76. 53.599998\n", "77. 83.559998\n", "78. 40.16\n", "79. 38.91\n", "80. 38.91\n", "81. 64.629997\n", "82. 24.5\n", "83. 59.32\n", "84. 35.5\n", "85. 52.049999\n", "86. 55.43\n", "87. 91.480003\n", "88. 34.029999\n", "89. 29.26\n", "90. 15.27\n", "91. 29.26\n", "92. 28.16\n", "93. 69.260002\n", "94. 72.5\n", "95. 12.03\n", "96. 36.419998\n", "97. 72.419998\n", "98. 40.619999\n", "99. 49.41\n", "100. 37.810001\n", "101. 36.419998\n", "102. 6.48\n", "103. 74.790001\n", "104. 52.8654324230769\n", "105. 43.07\n", "106. 43.07\n", "107. 84.580002\n", "108. 46.330002\n", "109. 133.080002\n", "110. 84.32\n", "111. 23.549999\n", "112. 41.93\n", "113. 36.419998\n", "114. 78.010002\n", "115. 58.860001\n", "116. 87.660004\n", "117. 36.419998\n", "118. 36.419998\n", "119. 36.419998\n", "120. 36.419998\n", "121. 36.419998\n", "122. 43.32\n", "123. 32.669998\n", "124. 36.419998\n", "125. 34.029999\n", "126. 33.200001\n", "127. 24.92\n", "128. 75.269997\n", "129. 40.619999\n", "130. 55.84\n", "131. 15.27\n", "132. 3.24\n", "133. 6.48\n", "134. 6.48\n", "135. 63.599998\n", "136. 43.700001\n", "137. 62.299999\n", "138. 88.889999\n", "139. 66.839996\n", "140. 52.93\n", "141. 75.269997\n", "142. 75.269997\n", "143. 40.540001\n", "144. 73.099998\n", "145. 41.490002\n", "146. 55.84\n", "147. 6.48\n", "148. 68.529999\n", "149. 43.779999\n", "150. 16.129999\n", "151. 24.92\n", "152. 66.480003\n", "153. 45.59\n", "154. 37.299999\n", "155. 24.92\n", "156. 58.200001\n", "157. 75.269997\n", "158. 75.269997\n", "159. 78.82\n", "160. 61.82\n", "161. 30.17\n", "162. 72.68\n", "163. 28.6\n", "164. 36.419998\n", "165. 36.419998\n", "166. 36.419998\n", "167. 30.18\n", "168. 50.41\n", "169. 50.41\n", "170. 26.93\n", "171. 61.689999\n", "172. 72.68\n", "173. 38.91\n", "174. 16.129999\n", "175. 50.720001\n", "176. 36.419998\n", "177. 83.580002\n", "178. 70.589996\n", "179. 35.939999\n", "180. 36.419998\n", "181. 57.529999\n", "182. 135\n", "183. 93.029999\n", "184. 92.790001\n", "185. 100.809998\n", "186. 135\n", "187. 103.889999\n", "188. 87.339996\n", "189. 90.370003\n", "190. 41.93\n", "191. 75.269997\n", "192. 58.200001\n", "193. 12.03\n", "194. 41.57\n", "195. 64.43\n", "196. 12.03\n", "197. 72.68\n", "198. 53.009998\n", "199. 87.050003\n", "200. 64.43\n", "201. 19.370001\n", "202. 12.47\n", "203. 83.559998\n", "204. 81.650002\n", "205. 32.700001\n", "206. 3.24\n", "207. 32.34\n", "208. 37.299999\n", "209. 64.43\n", "\n", "\n" ], "text/plain": [ " [1] 12.03000 49.33000 50.53000 37.39000 37.39000 37.39000 52.57000\n", " [8] 40.54000 15.27000 32.78000 64.16000 26.79000 41.46000 83.72000\n", " [15] 83.85000 83.85000 83.85000 87.34000 87.34000 87.09000 41.57000\n", " [22] 6.48000 9.72000 38.77000 77.05000 32.78000 166.75000 97.28000\n", " [29] 21.26000 41.49000 58.12000 117.51000 110.60000 55.56000 24.50000\n", " [36] 32.70000 41.49000 36.42000 55.43000 39.68000 32.34000 75.27000\n", " [43] 84.39000 33.29000 74.16000 33.29000 67.43000 33.29000 33.29000\n", " [50] 42.52000 42.52000 42.52000 23.55000 29.95000 24.50000 40.62000\n", " [57] 118.03000 66.48000 89.75000 55.40000 98.54000 37.30000 101.90000\n", " [64] 61.88000 70.67000 44.73000 46.18000 131.19000 75.81000 51.11000\n", " [71] 46.18000 46.18000 46.18000 46.18000 46.18000 53.60000 83.56000\n", " [78] 40.16000 38.91000 38.91000 64.63000 24.50000 59.32000 35.50000\n", " [85] 52.05000 55.43000 91.48000 34.03000 29.26000 15.27000 29.26000\n", " [92] 28.16000 69.26000 72.50000 12.03000 36.42000 72.42000 40.62000\n", " [99] 49.41000 37.81000 36.42000 6.48000 74.79000 52.86543 43.07000\n", "[106] 43.07000 84.58000 46.33000 133.08000 84.32000 23.55000 41.93000\n", "[113] 36.42000 78.01000 58.86000 87.66000 36.42000 36.42000 36.42000\n", "[120] 36.42000 36.42000 43.32000 32.67000 36.42000 34.03000 33.20000\n", "[127] 24.92000 75.27000 40.62000 55.84000 15.27000 3.24000 6.48000\n", "[134] 6.48000 63.60000 43.70000 62.30000 88.89000 66.84000 52.93000\n", "[141] 75.27000 75.27000 40.54000 73.10000 41.49000 55.84000 6.48000\n", "[148] 68.53000 43.78000 16.13000 24.92000 66.48000 45.59000 37.30000\n", "[155] 24.92000 58.20000 75.27000 75.27000 78.82000 61.82000 30.17000\n", "[162] 72.68000 28.60000 36.42000 36.42000 36.42000 30.18000 50.41000\n", "[169] 50.41000 26.93000 61.69000 72.68000 38.91000 16.13000 50.72000\n", "[176] 36.42000 83.58000 70.59000 35.94000 36.42000 57.53000 135.00000\n", "[183] 93.03000 92.79000 100.81000 135.00000 103.89000 87.34000 90.37000\n", "[190] 41.93000 75.27000 58.20000 12.03000 41.57000 64.43000 12.03000\n", "[197] 72.68000 53.01000 87.05000 64.43000 19.37000 12.47000 83.56000\n", "[204] 81.65000 32.70000 3.24000 32.34000 37.30000 64.43000" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Options to print/show just values from specific column - in our case its column nr 1\n", "raw_data[,1]\n", "raw_data$tpsa\n", "raw_data[,\"tpsa\"]" ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "\n", "\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", 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tpsa
12.03
49.33
50.53
37.39
37.39
37.39
52.57
40.54
15.27
32.78
64.16
26.79
41.46
83.72
83.85
83.85
83.85
87.34
87.34
87.09
41.57
6.48
9.72
38.77
77.05
32.78
166.75
97.28
21.26
41.49
...
36.42
57.53
135.00
93.03
92.79
100.81
135.00
103.89
87.34
90.37
41.93
75.27
58.20
12.03
41.57
64.43
12.03
72.68
53.01
87.05
64.43
19.37
12.47
83.56
81.65
32.70
3.24
32.34
37.30
64.43
\n" ], "text/latex": [ "\\begin{tabular}{r|l}\n", " tpsa\\\\\n", "\\hline\n", "\t 12.03\\\\\n", "\t 49.33\\\\\n", "\t 50.53\\\\\n", "\t 37.39\\\\\n", "\t 37.39\\\\\n", "\t 37.39\\\\\n", "\t 52.57\\\\\n", "\t 40.54\\\\\n", "\t 15.27\\\\\n", "\t 32.78\\\\\n", "\t 64.16\\\\\n", "\t 26.79\\\\\n", "\t 41.46\\\\\n", "\t 83.72\\\\\n", "\t 83.85\\\\\n", "\t 83.85\\\\\n", "\t 83.85\\\\\n", "\t 87.34\\\\\n", "\t 87.34\\\\\n", "\t 87.09\\\\\n", "\t 41.57\\\\\n", "\t 6.48\\\\\n", "\t 9.72\\\\\n", "\t 38.77\\\\\n", "\t 77.05\\\\\n", "\t 32.78\\\\\n", "\t 166.75\\\\\n", "\t 97.28\\\\\n", "\t 21.26\\\\\n", "\t 41.49\\\\\n", "\t ...\\\\\n", "\t 36.42\\\\\n", "\t 57.53\\\\\n", "\t 135.00\\\\\n", "\t 93.03\\\\\n", "\t 92.79\\\\\n", "\t 100.81\\\\\n", "\t 135.00\\\\\n", "\t 103.89\\\\\n", "\t 87.34\\\\\n", "\t 90.37\\\\\n", "\t 41.93\\\\\n", "\t 75.27\\\\\n", "\t 58.20\\\\\n", "\t 12.03\\\\\n", "\t 41.57\\\\\n", "\t 64.43\\\\\n", "\t 12.03\\\\\n", "\t 72.68\\\\\n", "\t 53.01\\\\\n", "\t 87.05\\\\\n", "\t 64.43\\\\\n", "\t 19.37\\\\\n", "\t 12.47\\\\\n", "\t 83.56\\\\\n", "\t 81.65\\\\\n", "\t 32.70\\\\\n", "\t 3.24\\\\\n", "\t 32.34\\\\\n", "\t 37.30\\\\\n", "\t 64.43\\\\\n", "\\end{tabular}\n" ], "text/markdown": [ "\n", "| tpsa |\n", "|---|\n", "| 12.03 |\n", "| 49.33 |\n", "| 50.53 |\n", "| 37.39 |\n", "| 37.39 |\n", "| 37.39 |\n", "| 52.57 |\n", "| 40.54 |\n", "| 15.27 |\n", "| 32.78 |\n", "| 64.16 |\n", "| 26.79 |\n", "| 41.46 |\n", "| 83.72 |\n", "| 83.85 |\n", "| 83.85 |\n", "| 83.85 |\n", "| 87.34 |\n", "| 87.34 |\n", "| 87.09 |\n", "| 41.57 |\n", "| 6.48 |\n", "| 9.72 |\n", "| 38.77 |\n", "| 77.05 |\n", "| 32.78 |\n", "| 166.75 |\n", "| 97.28 |\n", "| 21.26 |\n", "| 41.49 |\n", "| ... |\n", "| 36.42 |\n", "| 57.53 |\n", "| 135.00 |\n", "| 93.03 |\n", "| 92.79 |\n", "| 100.81 |\n", "| 135.00 |\n", "| 103.89 |\n", "| 87.34 |\n", "| 90.37 |\n", "| 41.93 |\n", "| 75.27 |\n", "| 58.20 |\n", "| 12.03 |\n", "| 41.57 |\n", "| 64.43 |\n", "| 12.03 |\n", "| 72.68 |\n", "| 53.01 |\n", "| 87.05 |\n", "| 64.43 |\n", "| 19.37 |\n", "| 12.47 |\n", "| 83.56 |\n", "| 81.65 |\n", "| 32.70 |\n", "| 3.24 |\n", "| 32.34 |\n", "| 37.30 |\n", "| 64.43 |\n", "\n" ], "text/plain": [ " tpsa \n", "1 12.03\n", "2 49.33\n", "3 50.53\n", "4 37.39\n", "5 37.39\n", "6 37.39\n", "7 52.57\n", "8 40.54\n", "9 15.27\n", "10 32.78\n", "11 64.16\n", "12 26.79\n", "13 41.46\n", "14 83.72\n", "15 83.85\n", "16 83.85\n", "17 83.85\n", "18 87.34\n", "19 87.34\n", "20 87.09\n", "21 41.57\n", "22 6.48\n", "23 9.72\n", "24 38.77\n", "25 77.05\n", "26 32.78\n", "27 166.75\n", "28 97.28\n", "29 21.26\n", "30 41.49\n", "... ... \n", "180 36.42\n", "181 57.53\n", "182 135.00\n", "183 93.03\n", "184 92.79\n", "185 100.81\n", "186 135.00\n", "187 103.89\n", "188 87.34\n", "189 90.37\n", "190 41.93\n", "191 75.27\n", "192 58.20\n", "193 12.03\n", "194 41.57\n", "195 64.43\n", "196 12.03\n", "197 72.68\n", "198 53.01\n", "199 87.05\n", "200 64.43\n", "201 19.37\n", "202 12.47\n", "203 83.56\n", "204 81.65\n", "205 32.70\n", "206 3.24\n", "207 32.34\n", "208 37.30\n", "209 64.43" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "raw_data[1]" ] }, { "cell_type": "code", "execution_count": 8, "metadata": { "scrolled": true }, "outputs": [ { "data": { "text/html": [ "\n", "\n", "\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\n", "
tpsanbasicnegativevsa_hyda_aroweightpeoe_vsa.0peoe_vsa.1peoe_vsa.2peoe_vsa.3...ctdhctaamchgachgrdtan_sp2n_sp3o_sp2o_sp3logBBB
32117.51 0 0 214.1921 16 389.799 48.831010 78.12871 32.201860 0.00000 ... 2 7 0.8613 0.8424 0.2857 52.4516 1.8808 21.9324 62.8072 -1.82
38 36.42 1 0 119.6415 6 162.216 50.894460 38.38847 0.000000 17.23803 ... 2 1 1.4176 1.3658 2.0000 18.9187 14.8208 0.0000 0.0000 -1.89
NA NA NA NA NA NA NA NA NA NA NA ... NA NA NA NA NA NA NA NA NA NA
144 73.10 1 0 247.9213 6 343.273 81.256290 30.17308 8.530772 55.22087 ... 2 3 1.4174 1.2166 0.6667 36.0816 14.6783 0.0000 0.0000 -2.15
184 92.79 1 0 277.1499 12 380.472 142.532700 55.75508 4.265386 33.98394 ... 2 5 1.2536 1.2298 0.4000 53.4199 17.3810 32.0536 9.3733 -2.00
186135.00 1 0 161.6777 11 316.393 76.984160 28.02648 0.000000 81.05221 ... 6 4 1.5799 1.3119 1.5000 50.4879 50.7555 0.0000 0.0000 -1.54
187103.89 1 0 132.3961 11 276.344 54.682890 28.02648 0.000000 47.64268 ... 5 3 1.5804 1.3458 1.6667 31.4675 42.9190 30.2214 0.0000 -1.57
198 53.01 0 0 333.1093 12 389.903 8.936826142.71500 73.372970 0.00000 ... 1 5 0.9272 0.9272 0.2000 0.0000 2.4561 45.5920 38.3047 -2.15
203 83.56 1 0 303.1771 12 443.369 139.283000 23.53547 4.265386 33.98394 ... 2 4 1.2573 1.2312 0.5000 53.4258 17.3810 32.0536 0.0000 -2.00
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NA NA NA NA NA NA NA\n", "144 8.530772 55.22087 ... 2 3 1.4174 1.2166 0.6667 36.0816 14.6783\n", "184 4.265386 33.98394 ... 2 5 1.2536 1.2298 0.4000 53.4199 17.3810\n", "186 0.000000 81.05221 ... 6 4 1.5799 1.3119 1.5000 50.4879 50.7555\n", "187 0.000000 47.64268 ... 5 3 1.5804 1.3458 1.6667 31.4675 42.9190\n", "198 73.372970 0.00000 ... 1 5 0.9272 0.9272 0.2000 0.0000 2.4561\n", "203 4.265386 33.98394 ... 2 4 1.2573 1.2312 0.5000 53.4258 17.3810\n", " o_sp2 o_sp3 logBBB\n", "32 21.9324 62.8072 -1.82 \n", "38 0.0000 0.0000 -1.89 \n", "NA NA NA NA \n", "144 0.0000 0.0000 -2.15 \n", "184 32.0536 9.3733 -2.00 \n", "186 0.0000 0.0000 -1.54 \n", "187 30.2214 0.0000 -1.57 \n", "198 45.5920 38.3047 -2.15 \n", "203 32.0536 0.0000 -2.00 " ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "text/html": [ "\n", "\n", "\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\n", "
tpsanbasicnegativevsa_hyda_aroweightpeoe_vsa.0peoe_vsa.1peoe_vsa.2peoe_vsa.3...ctdhctaamchgachgrdtan_sp2n_sp3o_sp2o_sp3logBBB
32117.51 0 0 214.1921 16 389.799 48.831010 78.12871 32.201860 0.00000 ... 2 7 0.8613 0.8424 0.2857 52.4516 1.8808 21.9324 62.8072 -1.82
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144 73.10 1 0 247.9213 6 343.273 81.256290 30.17308 8.530772 55.22087 ... 2 3 1.4174 1.2166 0.6667 36.0816 14.6783 0.0000 0.0000 -2.15
184 92.79 1 0 277.1499 12 380.472 142.532700 55.75508 4.265386 33.98394 ... 2 5 1.2536 1.2298 0.4000 53.4199 17.3810 32.0536 9.3733 -2.00
186135.00 1 0 161.6777 11 316.393 76.984160 28.02648 0.000000 81.05221 ... 6 4 1.5799 1.3119 1.5000 50.4879 50.7555 0.0000 0.0000 -1.54
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198 53.01 0 0 333.1093 12 389.903 8.936826142.71500 73.372970 0.00000 ... 1 5 0.9272 0.9272 0.2000 0.0000 2.4561 45.5920 38.3047 -2.15
203 83.56 1 0 303.1771 12 443.369 139.283000 23.53547 4.265386 33.98394 ... 2 4 1.2573 1.2312 0.5000 53.4258 17.3810 32.0536 0.0000 -2.00
\n" ], "text/latex": [ "\\begin{tabular}{r|lllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllll}\n", " & tpsa & nbasic & negative & vsa\\_hyd & a\\_aro & weight & peoe\\_vsa.0 & peoe\\_vsa.1 & peoe\\_vsa.2 & peoe\\_vsa.3 & ... & ctdh & ctaa & mchg & achg & rdta & n\\_sp2 & n\\_sp3 & o\\_sp2 & o\\_sp3 & logBBB\\\\\n", "\\hline\n", "\t32 & 117.51 & 0 & 0 & 214.1921 & 16 & 389.799 & 48.831010 & 78.12871 & 32.201860 & 0.00000 & ... & 2 & 7 & 0.8613 & 0.8424 & 0.2857 & 52.4516 & 1.8808 & 21.9324 & 62.8072 & -1.82 \\\\\n", "\t38 & 36.42 & 1 & 0 & 119.6415 & 6 & 162.216 & 50.894460 & 38.38847 & 0.000000 & 17.23803 & ... & 2 & 1 & 1.4176 & 1.3658 & 2.0000 & 18.9187 & 14.8208 & 0.0000 & 0.0000 & -1.89 \\\\\n", "\tNA & NA & NA & NA & NA & NA & NA & NA & NA & NA & NA & ... & NA & NA & NA & NA & NA & NA & NA & NA & NA & NA \\\\\n", "\t144 & 73.10 & 1 & 0 & 247.9213 & 6 & 343.273 & 81.256290 & 30.17308 & 8.530772 & 55.22087 & ... & 2 & 3 & 1.4174 & 1.2166 & 0.6667 & 36.0816 & 14.6783 & 0.0000 & 0.0000 & -2.15 \\\\\n", "\t184 & 92.79 & 1 & 0 & 277.1499 & 12 & 380.472 & 142.532700 & 55.75508 & 4.265386 & 33.98394 & ... & 2 & 5 & 1.2536 & 1.2298 & 0.4000 & 53.4199 & 17.3810 & 32.0536 & 9.3733 & -2.00 \\\\\n", "\t186 & 135.00 & 1 & 0 & 161.6777 & 11 & 316.393 & 76.984160 & 28.02648 & 0.000000 & 81.05221 & ... & 6 & 4 & 1.5799 & 1.3119 & 1.5000 & 50.4879 & 50.7555 & 0.0000 & 0.0000 & -1.54 \\\\\n", "\t187 & 103.89 & 1 & 0 & 132.3961 & 11 & 276.344 & 54.682890 & 28.02648 & 0.000000 & 47.64268 & ... & 5 & 3 & 1.5804 & 1.3458 & 1.6667 & 31.4675 & 42.9190 & 30.2214 & 0.0000 & -1.57 \\\\\n", "\t198 & 53.01 & 0 & 0 & 333.1093 & 12 & 389.903 & 8.936826 & 142.71500 & 73.372970 & 0.00000 & ... & 1 & 5 & 0.9272 & 0.9272 & 0.2000 & 0.0000 & 2.4561 & 45.5920 & 38.3047 & -2.15 \\\\\n", "\t203 & 83.56 & 1 & 0 & 303.1771 & 12 & 443.369 & 139.283000 & 23.53547 & 4.265386 & 33.98394 & ... & 2 & 4 & 1.2573 & 1.2312 & 0.5000 & 53.4258 & 17.3810 & 32.0536 & 0.0000 & -2.00 \\\\\n", "\\end{tabular}\n" ], "text/markdown": [ "\n", "| | tpsa | nbasic | negative | vsa_hyd | a_aro | weight | peoe_vsa.0 | peoe_vsa.1 | peoe_vsa.2 | peoe_vsa.3 | ... | ctdh | ctaa | mchg | achg | rdta | n_sp2 | n_sp3 | o_sp2 | o_sp3 | logBBB |\n", "|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|\n", "| 32 | 117.51 | 0 | 0 | 214.1921 | 16 | 389.799 | 48.831010 | 78.12871 | 32.201860 | 0.00000 | ... | 2 | 7 | 0.8613 | 0.8424 | 0.2857 | 52.4516 | 1.8808 | 21.9324 | 62.8072 | -1.82 |\n", "| 38 | 36.42 | 1 | 0 | 119.6415 | 6 | 162.216 | 50.894460 | 38.38847 | 0.000000 | 17.23803 | ... | 2 | 1 | 1.4176 | 1.3658 | 2.0000 | 18.9187 | 14.8208 | 0.0000 | 0.0000 | -1.89 |\n", "| NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA | ... | NA | NA | NA | NA | NA | NA | NA | NA | NA | NA |\n", "| 144 | 73.10 | 1 | 0 | 247.9213 | 6 | 343.273 | 81.256290 | 30.17308 | 8.530772 | 55.22087 | ... | 2 | 3 | 1.4174 | 1.2166 | 0.6667 | 36.0816 | 14.6783 | 0.0000 | 0.0000 | -2.15 |\n", "| 184 | 92.79 | 1 | 0 | 277.1499 | 12 | 380.472 | 142.532700 | 55.75508 | 4.265386 | 33.98394 | ... | 2 | 5 | 1.2536 | 1.2298 | 0.4000 | 53.4199 | 17.3810 | 32.0536 | 9.3733 | -2.00 |\n", "| 186 | 135.00 | 1 | 0 | 161.6777 | 11 | 316.393 | 76.984160 | 28.02648 | 0.000000 | 81.05221 | ... | 6 | 4 | 1.5799 | 1.3119 | 1.5000 | 50.4879 | 50.7555 | 0.0000 | 0.0000 | -1.54 |\n", "| 187 | 103.89 | 1 | 0 | 132.3961 | 11 | 276.344 | 54.682890 | 28.02648 | 0.000000 | 47.64268 | ... | 5 | 3 | 1.5804 | 1.3458 | 1.6667 | 31.4675 | 42.9190 | 30.2214 | 0.0000 | -1.57 |\n", "| 198 | 53.01 | 0 | 0 | 333.1093 | 12 | 389.903 | 8.936826 | 142.71500 | 73.372970 | 0.00000 | ... | 1 | 5 | 0.9272 | 0.9272 | 0.2000 | 0.0000 | 2.4561 | 45.5920 | 38.3047 | -2.15 |\n", "| 203 | 83.56 | 1 | 0 | 303.1771 | 12 | 443.369 | 139.283000 | 23.53547 | 4.265386 | 33.98394 | ... | 2 | 4 | 1.2573 | 1.2312 | 0.5000 | 53.4258 | 17.3810 | 32.0536 | 0.0000 | -2.00 |\n", "\n" ], "text/plain": [ " tpsa nbasic negative vsa_hyd a_aro weight peoe_vsa.0 peoe_vsa.1\n", "32 117.51 0 0 214.1921 16 389.799 48.831010 78.12871 \n", "38 36.42 1 0 119.6415 6 162.216 50.894460 38.38847 \n", "NA NA NA NA NA NA NA NA NA \n", "144 73.10 1 0 247.9213 6 343.273 81.256290 30.17308 \n", "184 92.79 1 0 277.1499 12 380.472 142.532700 55.75508 \n", "186 135.00 1 0 161.6777 11 316.393 76.984160 28.02648 \n", "187 103.89 1 0 132.3961 11 276.344 54.682890 28.02648 \n", "198 53.01 0 0 333.1093 12 389.903 8.936826 142.71500 \n", "203 83.56 1 0 303.1771 12 443.369 139.283000 23.53547 \n", " peoe_vsa.2 peoe_vsa.3 ... ctdh ctaa mchg achg rdta n_sp2 n_sp3 \n", "32 32.201860 0.00000 ... 2 7 0.8613 0.8424 0.2857 52.4516 1.8808\n", "38 0.000000 17.23803 ... 2 1 1.4176 1.3658 2.0000 18.9187 14.8208\n", "NA NA NA ... NA NA NA NA NA NA NA\n", "144 8.530772 55.22087 ... 2 3 1.4174 1.2166 0.6667 36.0816 14.6783\n", "184 4.265386 33.98394 ... 2 5 1.2536 1.2298 0.4000 53.4199 17.3810\n", "186 0.000000 81.05221 ... 6 4 1.5799 1.3119 1.5000 50.4879 50.7555\n", "187 0.000000 47.64268 ... 5 3 1.5804 1.3458 1.6667 31.4675 42.9190\n", "198 73.372970 0.00000 ... 1 5 0.9272 0.9272 0.2000 0.0000 2.4561\n", "203 4.265386 33.98394 ... 2 4 1.2573 1.2312 0.5000 53.4258 17.3810\n", " o_sp2 o_sp3 logBBB\n", "32 21.9324 62.8072 -1.82 \n", "38 0.0000 0.0000 -1.89 \n", "NA NA NA NA \n", "144 0.0000 0.0000 -2.15 \n", "184 32.0536 9.3733 -2.00 \n", "186 0.0000 0.0000 -1.54 \n", "187 30.2214 0.0000 -1.57 \n", "198 45.5920 38.3047 -2.15 \n", "203 32.0536 0.0000 -2.00 " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "raw_data[raw_data$logBBB<(-1.5),]\n", "raw_data[raw_data[,135]<(-1.5),]" ] }, { "cell_type": "code", "execution_count": 9, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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\n", "\t\t
'numeric'
\n", "\t
surface_area
\n", "\t\t
'numeric'
\n", "\t
volume
\n", "\t\t
'numeric'
\n", "\t
most_negative_charge
\n", "\t\t
'numeric'
\n", "\t
most_positive_charge
\n", "\t\t
'numeric'
\n", "\t
sum_absolute_charge
\n", "\t\t
'numeric'
\n", "\t
dipole_moment
\n", "\t\t
'numeric'
\n", "\t
homo
\n", "\t\t
'numeric'
\n", "\t
lumo
\n", "\t\t
'numeric'
\n", "\t
hardness
\n", "\t\t
'numeric'
\n", "\t
ppsa1
\n", "\t\t
'numeric'
\n", "\t
ppsa2
\n", "\t\t
'numeric'
\n", "\t
ppsa3
\n", "\t\t
'numeric'
\n", "\t
pnsa1
\n", "\t\t
'numeric'
\n", "\t
pnsa2
\n", "\t\t
'numeric'
\n", "\t
pnsa3
\n", "\t\t
'numeric'
\n", "\t
fpsa1
\n", "\t\t
'numeric'
\n", "\t
fpsa2
\n", "\t\t
'numeric'
\n", "\t
fpsa3
\n", "\t\t
'numeric'
\n", "\t
fnsa1
\n", "\t\t
'numeric'
\n", "\t
fnsa2
\n", "\t\t
'numeric'
\n", "\t
fnsa3
\n", "\t\t
'numeric'
\n", "\t
wpsa1
\n", "\t\t
'numeric'
\n", "\t
wpsa2
\n", "\t\t
'numeric'
\n", "\t
wpsa3
\n", "\t\t
'numeric'
\n", "\t
wnsa1
\n", "\t\t
'numeric'
\n", "\t
wnsa2
\n", "\t\t
'numeric'
\n", "\t
wnsa3
\n", "\t\t
'numeric'
\n", "\t
dpsa1
\n", "\t\t
'numeric'
\n", "\t
dpsa2
\n", "\t\t
'numeric'
\n", "\t
dpsa3
\n", "\t\t
'numeric'
\n", "\t
rpcg
\n", "\t\t
'numeric'
\n", "\t
rncg
\n", "\t\t
'numeric'
\n", "\t
wpcs
\n", "\t\t
'numeric'
\n", "\t
wncs
\n", "\t\t
'numeric'
\n", "\t
sadh1
\n", "\t\t
'numeric'
\n", "\t
sadh2
\n", "\t\t
'numeric'
\n", "\t
sadh3
\n", "\t\t
'numeric'
\n", "\t
chdh1
\n", "\t\t
'numeric'
\n", "\t
chdh2
\n", "\t\t
'numeric'
\n", "\t
chdh3
\n", "\t\t
'numeric'
\n", "\t
scdh1
\n", "\t\t
'numeric'
\n", "\t
scdh2
\n", "\t\t
'numeric'
\n", "\t
scdh3
\n", "\t\t
'numeric'
\n", "\t
saaa1
\n", "\t\t
'numeric'
\n", "\t
saaa2
\n", "\t\t
'numeric'
\n", "\t
saaa3
\n", "\t\t
'numeric'
\n", "\t
chaa1
\n", "\t\t
'numeric'
\n", "\t
chaa2
\n", "\t\t
'numeric'
\n", "\t
chaa3
\n", "\t\t
'numeric'
\n", "\t
scaa1
\n", "\t\t
'numeric'
\n", "\t
scaa2
\n", "\t\t
'numeric'
\n", "\t
scaa3
\n", "\t\t
'numeric'
\n", "\t
ctdh
\n", "\t\t
'numeric'
\n", "\t
ctaa
\n", "\t\t
'numeric'
\n", "\t
mchg
\n", "\t\t
'numeric'
\n", "\t
achg
\n", "\t\t
'numeric'
\n", "\t
rdta
\n", "\t\t
'numeric'
\n", "\t
n_sp2
\n", "\t\t
'numeric'
\n", "\t
n_sp3
\n", "\t\t
'numeric'
\n", "\t
o_sp2
\n", "\t\t
'numeric'
\n", "\t
o_sp3
\n", "\t\t
'numeric'
\n", "\t
logBBB
\n", "\t\t
'numeric'
\n", "
\n" ], "text/latex": [ "\\begin{description*}\n", "\\item[tpsa] 'numeric'\n", "\\item[nbasic] 'numeric'\n", "\\item[negative] 'numeric'\n", "\\item[vsa\\textbackslash{}\\_hyd] 'numeric'\n", "\\item[a\\textbackslash{}\\_aro] 'numeric'\n", "\\item[weight] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.0] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.1] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.2] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.3] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.4] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.5] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.6] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.0.1] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.1.1] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.2.1] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.3.1] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.4.1] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.5.1] 'numeric'\n", "\\item[peoe\\textbackslash{}\\_vsa.6.1] 'numeric'\n", "\\item[a\\textbackslash{}\\_acc] 'numeric'\n", "\\item[a\\textbackslash{}\\_acid] 'numeric'\n", "\\item[a\\textbackslash{}\\_base] 'numeric'\n", "\\item[vsa\\textbackslash{}\\_acc] 'numeric'\n", "\\item[vsa\\textbackslash{}\\_acid] 'numeric'\n", "\\item[vsa\\textbackslash{}\\_base] 'numeric'\n", "\\item[vsa\\textbackslash{}\\_don] 'numeric'\n", "\\item[vsa\\textbackslash{}\\_other] 'numeric'\n", "\\item[vsa\\textbackslash{}\\_pol] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa0] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa1] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa2] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa3] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa4] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa5] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa6] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa7] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa8] 'numeric'\n", "\\item[slogp\\textbackslash{}\\_vsa9] 'numeric'\n", "\\item[smr\\textbackslash{}\\_vsa0] 'numeric'\n", "\\item[smr\\textbackslash{}\\_vsa1] 'numeric'\n", "\\item[smr\\textbackslash{}\\_vsa2] 'numeric'\n", "\\item[smr\\textbackslash{}\\_vsa3] 'numeric'\n", "\\item[smr\\textbackslash{}\\_vsa4] 'numeric'\n", "\\item[smr\\textbackslash{}\\_vsa5] 'numeric'\n", "\\item[smr\\textbackslash{}\\_vsa6] 'numeric'\n", "\\item[smr\\textbackslash{}\\_vsa7] 'numeric'\n", "\\item[tpsa.1] 'numeric'\n", "\\item[logp.o.w.] 'numeric'\n", "\\item[frac.anion7.] 'numeric'\n", "\\item[frac.cation7.] 'numeric'\n", "\\item[andrewbind] 'numeric'\n", "\\item[rotatablebonds] 'numeric'\n", "\\item[mlogp] 'numeric'\n", "\\item[clogp] 'numeric'\n", "\\item[mw] 'numeric'\n", "\\item[nocount] 'numeric'\n", "\\item[hbdnr] 'numeric'\n", "\\item[rule.of.5violations] 'numeric'\n", "\\item[alert] 'numeric'\n", "\\item[prx] 'integer'\n", "\\item[ub] 'numeric'\n", "\\item[pol] 'numeric'\n", "\\item[inthb] 'numeric'\n", "\\item[adistm] 'numeric'\n", "\\item[adistd] 'numeric'\n", "\\item[polar\\textbackslash{}\\_area] 'numeric'\n", "\\item[nonpolar\\textbackslash{}\\_area] 'numeric'\n", "\\item[psa\\textbackslash{}\\_npsa] 'numeric'\n", "\\item[tcsa] 'numeric'\n", "\\item[tcpa] 'numeric'\n", "\\item[tcnp] 'numeric'\n", "\\item[ovality] 'numeric'\n", "\\item[surface\\textbackslash{}\\_area] 'numeric'\n", "\\item[volume] 'numeric'\n", "\\item[most\\textbackslash{}\\_negative\\textbackslash{}\\_charge] 'numeric'\n", "\\item[most\\textbackslash{}\\_positive\\textbackslash{}\\_charge] 'numeric'\n", "\\item[sum\\textbackslash{}\\_absolute\\textbackslash{}\\_charge] 'numeric'\n", "\\item[dipole\\textbackslash{}\\_moment] 'numeric'\n", "\\item[homo] 'numeric'\n", "\\item[lumo] 'numeric'\n", "\\item[hardness] 'numeric'\n", "\\item[ppsa1] 'numeric'\n", "\\item[ppsa2] 'numeric'\n", "\\item[ppsa3] 'numeric'\n", "\\item[pnsa1] 'numeric'\n", "\\item[pnsa2] 'numeric'\n", "\\item[pnsa3] 'numeric'\n", "\\item[fpsa1] 'numeric'\n", "\\item[fpsa2] 'numeric'\n", "\\item[fpsa3] 'numeric'\n", "\\item[fnsa1] 'numeric'\n", "\\item[fnsa2] 'numeric'\n", "\\item[fnsa3] 'numeric'\n", "\\item[wpsa1] 'numeric'\n", "\\item[wpsa2] 'numeric'\n", "\\item[wpsa3] 'numeric'\n", "\\item[wnsa1] 'numeric'\n", "\\item[wnsa2] 'numeric'\n", "\\item[wnsa3] 'numeric'\n", "\\item[dpsa1] 'numeric'\n", "\\item[dpsa2] 'numeric'\n", "\\item[dpsa3] 'numeric'\n", "\\item[rpcg] 'numeric'\n", "\\item[rncg] 'numeric'\n", "\\item[wpcs] 'numeric'\n", "\\item[wncs] 'numeric'\n", "\\item[sadh1] 'numeric'\n", "\\item[sadh2] 'numeric'\n", "\\item[sadh3] 'numeric'\n", "\\item[chdh1] 'numeric'\n", "\\item[chdh2] 'numeric'\n", "\\item[chdh3] 'numeric'\n", "\\item[scdh1] 'numeric'\n", "\\item[scdh2] 'numeric'\n", "\\item[scdh3] 'numeric'\n", "\\item[saaa1] 'numeric'\n", "\\item[saaa2] 'numeric'\n", "\\item[saaa3] 'numeric'\n", "\\item[chaa1] 'numeric'\n", "\\item[chaa2] 'numeric'\n", "\\item[chaa3] 'numeric'\n", "\\item[scaa1] 'numeric'\n", "\\item[scaa2] 'numeric'\n", "\\item[scaa3] 'numeric'\n", "\\item[ctdh] 'numeric'\n", "\\item[ctaa] 'numeric'\n", "\\item[mchg] 'numeric'\n", "\\item[achg] 'numeric'\n", "\\item[rdta] 'numeric'\n", "\\item[n\\textbackslash{}\\_sp2] 'numeric'\n", "\\item[n\\textbackslash{}\\_sp3] 'numeric'\n", "\\item[o\\textbackslash{}\\_sp2] 'numeric'\n", "\\item[o\\textbackslash{}\\_sp3] 'numeric'\n", "\\item[logBBB] 'numeric'\n", "\\end{description*}\n" ], "text/markdown": [ "tpsa\n", ": 'numeric'nbasic\n", ": 'numeric'negative\n", ": 'numeric'vsa_hyd\n", ": 'numeric'a_aro\n", ": 'numeric'weight\n", ": 'numeric'peoe_vsa.0\n", ": 'numeric'peoe_vsa.1\n", ": 'numeric'peoe_vsa.2\n", ": 'numeric'peoe_vsa.3\n", ": 'numeric'peoe_vsa.4\n", ": 'numeric'peoe_vsa.5\n", ": 'numeric'peoe_vsa.6\n", ": 'numeric'peoe_vsa.0.1\n", ": 'numeric'peoe_vsa.1.1\n", ": 'numeric'peoe_vsa.2.1\n", ": 'numeric'peoe_vsa.3.1\n", ": 'numeric'peoe_vsa.4.1\n", ": 'numeric'peoe_vsa.5.1\n", ": 'numeric'peoe_vsa.6.1\n", ": 'numeric'a_acc\n", ": 'numeric'a_acid\n", ": 'numeric'a_base\n", ": 'numeric'vsa_acc\n", ": 'numeric'vsa_acid\n", ": 'numeric'vsa_base\n", ": 'numeric'vsa_don\n", ": 'numeric'vsa_other\n", ": 'numeric'vsa_pol\n", ": 'numeric'slogp_vsa0\n", ": 'numeric'slogp_vsa1\n", ": 'numeric'slogp_vsa2\n", ": 'numeric'slogp_vsa3\n", ": 'numeric'slogp_vsa4\n", ": 'numeric'slogp_vsa5\n", ": 'numeric'slogp_vsa6\n", ": 'numeric'slogp_vsa7\n", ": 'numeric'slogp_vsa8\n", ": 'numeric'slogp_vsa9\n", ": 'numeric'smr_vsa0\n", ": 'numeric'smr_vsa1\n", ": 'numeric'smr_vsa2\n", ": 'numeric'smr_vsa3\n", ": 'numeric'smr_vsa4\n", ": 'numeric'smr_vsa5\n", ": 'numeric'smr_vsa6\n", ": 'numeric'smr_vsa7\n", ": 'numeric'tpsa.1\n", ": 'numeric'logp.o.w.\n", ": 'numeric'frac.anion7.\n", ": 'numeric'frac.cation7.\n", ": 'numeric'andrewbind\n", ": 'numeric'rotatablebonds\n", ": 'numeric'mlogp\n", ": 'numeric'clogp\n", ": 'numeric'mw\n", ": 'numeric'nocount\n", ": 'numeric'hbdnr\n", ": 'numeric'rule.of.5violations\n", ": 'numeric'alert\n", ": 'numeric'prx\n", ": 'integer'ub\n", ": 'numeric'pol\n", ": 'numeric'inthb\n", ": 'numeric'adistm\n", ": 'numeric'adistd\n", ": 'numeric'polar_area\n", ": 'numeric'nonpolar_area\n", ": 'numeric'psa_npsa\n", ": 'numeric'tcsa\n", ": 'numeric'tcpa\n", ": 'numeric'tcnp\n", ": 'numeric'ovality\n", ": 'numeric'surface_area\n", ": 'numeric'volume\n", ": 'numeric'most_negative_charge\n", ": 'numeric'most_positive_charge\n", ": 'numeric'sum_absolute_charge\n", ": 'numeric'dipole_moment\n", ": 'numeric'homo\n", ": 'numeric'lumo\n", ": 'numeric'hardness\n", ": 'numeric'ppsa1\n", ": 'numeric'ppsa2\n", ": 'numeric'ppsa3\n", ": 'numeric'pnsa1\n", ": 'numeric'pnsa2\n", ": 'numeric'pnsa3\n", ": 'numeric'fpsa1\n", ": 'numeric'fpsa2\n", ": 'numeric'fpsa3\n", ": 'numeric'fnsa1\n", ": 'numeric'fnsa2\n", ": 'numeric'fnsa3\n", ": 'numeric'wpsa1\n", ": 'numeric'wpsa2\n", ": 'numeric'wpsa3\n", ": 'numeric'wnsa1\n", ": 'numeric'wnsa2\n", ": 'numeric'wnsa3\n", ": 'numeric'dpsa1\n", ": 'numeric'dpsa2\n", ": 'numeric'dpsa3\n", ": 'numeric'rpcg\n", ": 'numeric'rncg\n", ": 'numeric'wpcs\n", ": 'numeric'wncs\n", ": 'numeric'sadh1\n", ": 'numeric'sadh2\n", ": 'numeric'sadh3\n", ": 'numeric'chdh1\n", ": 'numeric'chdh2\n", ": 'numeric'chdh3\n", ": 'numeric'scdh1\n", ": 'numeric'scdh2\n", ": 'numeric'scdh3\n", ": 'numeric'saaa1\n", ": 'numeric'saaa2\n", ": 'numeric'saaa3\n", ": 'numeric'chaa1\n", ": 'numeric'chaa2\n", ": 'numeric'chaa3\n", ": 'numeric'scaa1\n", ": 'numeric'scaa2\n", ": 'numeric'scaa3\n", ": 'numeric'ctdh\n", ": 'numeric'ctaa\n", ": 'numeric'mchg\n", ": 'numeric'achg\n", ": 'numeric'rdta\n", ": 'numeric'n_sp2\n", ": 'numeric'n_sp3\n", ": 'numeric'o_sp2\n", ": 'numeric'o_sp3\n", ": 'numeric'logBBB\n", ": 'numeric'\n", "\n" ], "text/plain": [ " tpsa nbasic negative \n", " \"numeric\" \"numeric\" \"numeric\" \n", " vsa_hyd a_aro weight \n", " \"numeric\" \"numeric\" \"numeric\" \n", " peoe_vsa.0 peoe_vsa.1 peoe_vsa.2 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " peoe_vsa.3 peoe_vsa.4 peoe_vsa.5 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " peoe_vsa.6 peoe_vsa.0.1 peoe_vsa.1.1 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " peoe_vsa.2.1 peoe_vsa.3.1 peoe_vsa.4.1 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " peoe_vsa.5.1 peoe_vsa.6.1 a_acc \n", " \"numeric\" \"numeric\" \"numeric\" \n", " a_acid a_base vsa_acc \n", " \"numeric\" \"numeric\" \"numeric\" \n", " vsa_acid vsa_base vsa_don \n", " \"numeric\" \"numeric\" \"numeric\" \n", " vsa_other vsa_pol slogp_vsa0 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " slogp_vsa1 slogp_vsa2 slogp_vsa3 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " slogp_vsa4 slogp_vsa5 slogp_vsa6 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " slogp_vsa7 slogp_vsa8 slogp_vsa9 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " smr_vsa0 smr_vsa1 smr_vsa2 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " smr_vsa3 smr_vsa4 smr_vsa5 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " smr_vsa6 smr_vsa7 tpsa.1 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " logp.o.w. frac.anion7. frac.cation7. \n", " \"numeric\" \"numeric\" \"numeric\" \n", " andrewbind rotatablebonds mlogp \n", " \"numeric\" \"numeric\" \"numeric\" \n", " clogp mw nocount \n", " \"numeric\" \"numeric\" \"numeric\" \n", " hbdnr rule.of.5violations alert \n", " \"numeric\" \"numeric\" \"numeric\" \n", " prx ub pol \n", " \"integer\" \"numeric\" \"numeric\" \n", " inthb adistm adistd \n", " \"numeric\" \"numeric\" \"numeric\" \n", " polar_area nonpolar_area psa_npsa \n", " \"numeric\" \"numeric\" \"numeric\" \n", " tcsa tcpa tcnp \n", " \"numeric\" \"numeric\" \"numeric\" \n", " ovality surface_area volume \n", " \"numeric\" \"numeric\" \"numeric\" \n", "most_negative_charge most_positive_charge sum_absolute_charge \n", " \"numeric\" \"numeric\" \"numeric\" \n", " dipole_moment homo lumo \n", " \"numeric\" \"numeric\" \"numeric\" \n", " hardness ppsa1 ppsa2 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " ppsa3 pnsa1 pnsa2 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " pnsa3 fpsa1 fpsa2 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " fpsa3 fnsa1 fnsa2 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " fnsa3 wpsa1 wpsa2 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " wpsa3 wnsa1 wnsa2 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " wnsa3 dpsa1 dpsa2 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " dpsa3 rpcg rncg \n", " \"numeric\" \"numeric\" \"numeric\" \n", " wpcs wncs sadh1 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " sadh2 sadh3 chdh1 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " chdh2 chdh3 scdh1 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " scdh2 scdh3 saaa1 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " saaa2 saaa3 chaa1 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " chaa2 chaa3 scaa1 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " scaa2 scaa3 ctdh \n", " \"numeric\" \"numeric\" \"numeric\" \n", " ctaa mchg achg \n", " \"numeric\" \"numeric\" \"numeric\" \n", " rdta n_sp2 n_sp3 \n", " \"numeric\" \"numeric\" \"numeric\" \n", " o_sp2 o_sp3 logBBB \n", " \"numeric\" \"numeric\" \"numeric\" " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "sapply(raw_data, class)" ] }, { "cell_type": "code", "execution_count": 10, "metadata": {}, "outputs": [ { "data": { "text/plain": [ " tpsa nbasic negative vsa_hyd \n", " Min. : 3.24 Min. :0.0000 Min. :0.000000 Min. : 65.44 \n", " 1st Qu.: 35.94 1st Qu.:0.0000 1st Qu.:0.000000 1st Qu.:164.33 \n", " Median : 46.18 Median :0.0000 Median :0.000000 Median :231.45 \n", " Mean : 52.87 Mean :0.3654 Mean :0.004808 Mean :234.94 \n", " 3rd Qu.: 72.68 3rd Qu.:1.0000 3rd Qu.:0.000000 3rd Qu.:299.66 \n", " Max. :166.75 Max. :1.0000 Max. :1.000000 Max. :493.00 \n", " \n", " a_aro weight peoe_vsa.0 peoe_vsa.1 \n", " Min. : 0.000 Min. :129.2 Min. : 0.00 Min. : 0.00 \n", " 1st Qu.: 6.000 1st Qu.:250.4 1st Qu.: 38.73 1st Qu.: 41.22 \n", " Median :11.000 Median :304.3 Median : 63.84 Median : 75.77 \n", " Mean : 9.707 Mean :310.6 Mean : 63.18 Mean : 75.77 \n", " 3rd Qu.:12.000 3rd Qu.:376.9 3rd Qu.: 84.87 3rd Qu.:107.08 \n", " Max. :21.000 Max. :671.9 Max. :149.28 Max. :162.36 \n", " \n", " peoe_vsa.2 peoe_vsa.3 peoe_vsa.4 peoe_vsa.5 \n", " Min. : 0.00 Min. : 0.00 Min. : 0.000 Min. : 0.00 \n", " 1st Qu.: 0.00 1st Qu.: 0.00 1st Qu.: 0.000 1st Qu.: 0.00 \n", " Median : 9.81 Median : 6.70 Median : 0.000 Median : 0.00 \n", " Mean : 14.95 Mean :10.98 Mean : 5.786 Mean : 3.96 \n", " 3rd Qu.: 24.87 3rd Qu.:17.24 3rd Qu.:10.324 3rd Qu.: 6.70 \n", " Max. :120.05 Max. :94.24 Max. :44.788 Max. :29.42 \n", " \n", " peoe_vsa.6 peoe_vsa.0.1 peoe_vsa.1.1 peoe_vsa.2.1 \n", " Min. : 0.000 Min. : 0.00 Min. : 0.00 Min. : 0.000 \n", " 1st Qu.: 8.619 1st Qu.: 24.51 1st Qu.: 24.51 1st Qu.: 0.000 \n", " Median :17.238 Median : 39.84 Median : 54.09 Median : 0.000 \n", " Mean :16.365 Mean : 44.49 Mean : 55.57 Mean : 2.992 \n", " 3rd Qu.:24.301 3rd Qu.: 61.27 3rd Qu.: 73.53 3rd Qu.: 0.000 \n", " Max. :68.301 Max. :143.62 Max. :227.81 Max. :44.603 \n", " \n", " peoe_vsa.3.1 peoe_vsa.4.1 peoe_vsa.5.1 peoe_vsa.6.1 \n", " Min. : 0.000 Min. : 0.000 Min. : 0.000 Min. : 0.000 \n", " 1st Qu.: 0.000 1st Qu.: 0.000 1st Qu.: 0.000 1st Qu.: 0.000 \n", " Median : 0.000 Median : 0.000 Median : 2.504 Median : 2.504 \n", " Mean : 3.008 Mean : 4.090 Mean : 8.295 Mean : 6.419 \n", " 3rd Qu.: 0.000 3rd Qu.: 5.683 3rd Qu.:13.567 3rd Qu.:10.015 \n", " Max. :35.863 Max. :35.182 Max. :54.268 Max. :49.076 \n", " \n", " a_acc a_acid a_base vsa_acc \n", " Min. :0.000 Min. :0.00000 Min. :0.000 Min. : 0.000 \n", " 1st Qu.:1.000 1st Qu.:0.00000 1st Qu.:0.000 1st Qu.: 5.008 \n", " Median :2.000 Median :0.00000 Median :1.000 Median :13.567 \n", " Mean :2.082 Mean :0.07212 Mean :1.154 Mean :17.652 \n", " 3rd Qu.:3.000 3rd Qu.:0.00000 3rd Qu.:2.000 3rd Qu.:29.638 \n", " Max. :6.000 Max. :3.00000 Max. :6.000 Max. :63.569 \n", " \n", " vsa_acid vsa_base vsa_don vsa_other \n", " Min. : 0.0000 Min. : 0.000 Min. : 0.000 Min. : 0.00 \n", " 1st Qu.: 0.0000 1st Qu.: 0.000 1st Qu.: 0.000 1st Qu.:15.16 \n", " Median : 0.0000 Median : 0.000 Median : 5.683 Median :24.14 \n", " Mean : 0.9784 Mean : 5.326 Mean : 8.262 Mean :26.85 \n", " 3rd Qu.: 0.0000 3rd Qu.: 5.683 3rd Qu.:11.365 3rd Qu.:36.57 \n", " Max. :40.7008 Max. :58.215 Max. :58.910 Max. :70.45 \n", " \n", " vsa_pol slogp_vsa0 slogp_vsa1 slogp_vsa2 \n", " Min. : 0.000 Min. : 0.000 Min. : 0.000 Min. : 0.00 \n", " 1st Qu.: 0.000 1st Qu.: 9.373 1st Qu.: 5.259 1st Qu.: 0.00 \n", " Median : 0.000 Median : 32.135 Median :16.786 Median :10.45 \n", " Mean : 3.415 Mean : 31.122 Mean :18.399 Mean :16.02 \n", " 3rd Qu.: 0.000 3rd Qu.: 47.021 3rd Qu.:28.528 3rd Qu.:23.86 \n", " Max. :27.134 Max. :117.376 Max. :70.450 Max. :90.00 \n", " \n", " slogp_vsa3 slogp_vsa4 slogp_vsa5 slogp_vsa6 \n", " Min. : 0.00 Min. : 0.000 Min. : 0.00 Min. : 0.000 \n", " 1st Qu.: 17.03 1st Qu.: 3.186 1st Qu.: 0.00 1st Qu.: 0.000 \n", " Median : 35.67 Median : 6.371 Median : 19.85 Median : 0.000 \n", " Mean : 33.40 Mean : 9.723 Mean : 29.03 Mean : 1.396 \n", " 3rd Qu.: 41.85 3rd Qu.:10.898 3rd Qu.: 38.14 3rd Qu.: 3.501 \n", " Max. :154.98 Max. :56.423 Max. :110.53 Max. :12.322 \n", " \n", " slogp_vsa7 slogp_vsa8 slogp_vsa9 smr_vsa0 \n", " Min. : 0.00 Min. : 0.00 Min. : 0.00 Min. : 0.000 \n", " 1st Qu.: 64.08 1st Qu.: 0.00 1st Qu.: 28.93 1st Qu.: 3.124 \n", " Median :109.97 Median : 18.87 Median : 55.46 Median : 19.717 \n", " Mean :103.55 Mean : 29.20 Mean : 60.23 Mean : 25.514 \n", " 3rd Qu.:141.15 3rd Qu.: 41.72 3rd Qu.: 90.34 3rd Qu.: 47.724 \n", " Max. :247.00 Max. :150.95 Max. :179.41 Max. :109.229 \n", " \n", " smr_vsa1 smr_vsa2 smr_vsa3 smr_vsa4 \n", " Min. : 0.00 Min. : 0.000 Min. : 0.000 Min. : 0.000 \n", " 1st Qu.: 0.00 1st Qu.: 0.000 1st Qu.: 3.982 1st Qu.: 0.000 \n", " Median : 25.39 Median : 4.411 Median : 9.872 Median : 2.757 \n", " Mean : 29.35 Mean :13.913 Mean :12.267 Mean : 8.367 \n", " 3rd Qu.: 47.84 3rd Qu.:19.910 3rd Qu.:18.880 3rd Qu.: 7.841 \n", " Max. :132.82 Max. :86.957 Max. :43.161 Max. :78.119 \n", " \n", " smr_vsa5 smr_vsa6 smr_vsa7 tpsa.1 \n", " Min. : 16.79 Min. : 0.00 Min. : 0.00 Min. : 4.44 \n", " 1st Qu.: 88.15 1st Qu.: 15.35 1st Qu.: 33.33 1st Qu.: 38.03 \n", " Median :141.94 Median : 35.67 Median : 66.65 Median : 50.41 \n", " Mean :140.81 Mean : 35.15 Mean : 66.71 Mean : 55.08 \n", " 3rd Qu.:196.53 3rd Qu.: 42.14 3rd Qu.: 99.98 3rd Qu.: 72.68 \n", " Max. :326.15 Max. :154.98 Max. :171.65 Max. :167.95 \n", " \n", " logp.o.w. frac.anion7. frac.cation7. andrewbind \n", " Min. :-2.075 Min. :0.00000 Min. :0.0000 Min. :-3.700 \n", " 1st Qu.: 1.811 1st Qu.:0.00000 1st Qu.:0.0020 1st Qu.: 4.900 \n", " Median : 2.792 Median :0.00000 Median :0.9610 Median : 9.500 \n", " Mean : 2.865 Mean :0.04536 Mean :0.6313 Mean : 9.738 \n", " 3rd Qu.: 3.836 3rd Qu.:0.00000 3rd Qu.:0.9960 3rd Qu.:14.400 \n", " Max. : 7.653 Max. :0.99900 Max. :0.9990 Max. :35.500 \n", " \n", " rotatablebonds mlogp clogp mw \n", " Min. : 0.000 Min. :-0.6995 Min. :-2.715 Min. :128.2 \n", " 1st Qu.: 2.000 1st Qu.: 1.9604 1st Qu.: 1.365 1st Qu.:249.4 \n", " Median : 4.000 Median : 2.8461 Median : 2.573 Median :303.4 \n", " Mean : 4.659 Mean : 2.7255 Mean : 2.685 Mean :309.7 \n", " 3rd Qu.: 7.000 3rd Qu.: 3.4965 3rd Qu.: 4.180 3rd Qu.:374.9 \n", " Max. :14.000 Max. : 5.2125 Max. : 7.397 Max. :670.9 \n", " \n", " nocount hbdnr rule.of.5violations alert \n", " Min. : 1.000 Min. :0.000 Min. :0.0000 Min. :0.000000 \n", " 1st Qu.: 3.000 1st Qu.:1.000 1st Qu.:0.0000 1st Qu.:0.000000 \n", " Median : 4.000 Median :1.000 Median :0.0000 Median :0.000000 \n", " Mean : 4.303 Mean :1.452 Mean :0.2212 Mean :0.009615 \n", " 3rd Qu.: 6.000 3rd Qu.:2.000 3rd Qu.:0.0000 3rd Qu.:0.000000 \n", " Max. :11.000 Max. :6.000 Max. :3.0000 Max. :1.000000 \n", " \n", " prx ub pol inthb adistm \n", " Min. : 0 Min. :0.000 Min. :0.00 Min. :0.00000 Min. : 0.0 \n", " 1st Qu.: 0 1st Qu.:3.000 1st Qu.:1.00 1st Qu.:0.00000 1st Qu.: 147.5 \n", " Median : 2 Median :4.200 Median :2.00 Median :0.00000 Median : 618.1 \n", " Mean : 3 Mean :4.203 Mean :1.75 Mean :0.05288 Mean :1011.6 \n", " 3rd Qu.: 5 3rd Qu.:5.300 3rd Qu.:3.00 3rd Qu.:0.00000 3rd Qu.:1244.9 \n", " Max. :12 Max. :7.300 Max. :4.00 Max. :1.00000 Max. :7231.5 \n", " \n", " adistd polar_area nonpolar_area psa_npsa \n", " Min. : 0.000 Min. : 3.577 Min. :179.7 Min. :0.0056 \n", " 1st Qu.: 7.309 1st Qu.: 52.416 1st Qu.:371.8 1st Qu.:0.1042 \n", " Median : 18.968 Median : 78.129 Median :471.6 Median :0.1665 \n", " Mean : 31.378 Mean : 89.958 Mean :474.5 Mean :0.2312 \n", " 3rd Qu.: 46.307 3rd Qu.:124.295 3rd Qu.:588.5 3rd Qu.:0.2708 \n", " Max. :245.085 Max. :281.792 Max. :870.2 Max. :1.1730 \n", " \n", " tcsa tcpa tcnp ovality \n", " Min. :0.0072 Min. :0.0278 Min. :0.00820 Min. :1.074 \n", " 1st Qu.:0.0109 1st Qu.:0.0604 1st Qu.:0.01210 1st Qu.:1.138 \n", " Median :0.0122 Median :0.0891 Median :0.01420 Median :1.183 \n", " Mean :0.0128 Mean :0.1445 Mean :0.01623 Mean :1.187 \n", " 3rd Qu.:0.0141 3rd Qu.:0.1304 3rd Qu.:0.01820 3rd Qu.:1.230 \n", " Max. :0.0218 Max. :1.8284 Max. :0.04330 Max. :1.360 \n", " \n", " surface_area volume most_negative_charge most_positive_charge\n", " Min. : 321.0 Min. : 481.1 Min. :-1.4191 Min. :0.1391 \n", " 1st Qu.: 465.1 1st Qu.: 769.1 1st Qu.:-0.8820 1st Qu.:0.3547 \n", " Median : 553.0 Median : 950.5 Median :-0.7076 Median :0.4794 \n", " Mean : 564.5 Mean : 974.4 Mean :-0.7291 Mean :0.5312 \n", " 3rd Qu.: 652.3 3rd Qu.:1163.6 3rd Qu.:-0.5934 3rd Qu.:0.7292 \n", " Max. :1041.3 Max. :1992.4 Max. :-0.3203 Max. :1.4963 \n", " \n", " sum_absolute_charge dipole_moment homo lumo \n", " Min. : 3.063 Min. :0.4893 Min. :-11.347 Min. :-1.4550 \n", " 1st Qu.: 5.716 1st Qu.:1.9741 1st Qu.: -9.404 1st Qu.:-0.5042 \n", " Median : 6.960 Median :2.8940 Median : -8.969 Median :-0.1592 \n", " Mean : 7.215 Mean :3.1565 Mean : -9.025 Mean :-0.1690 \n", " 3rd Qu.: 8.002 3rd Qu.:3.9493 3rd Qu.: -8.640 3rd Qu.: 0.1229 \n", " Max. :20.300 Max. :9.9364 Max. : -7.325 Max. : 3.4038 \n", " \n", " hardness ppsa1 ppsa2 ppsa3 \n", " Min. :3.363 Min. :168.5 Min. : 289.0 Min. : 29.13 \n", " 1st Qu.:4.182 1st Qu.:282.6 1st Qu.: 878.7 1st Qu.: 41.63 \n", " Median :4.401 Median :363.0 Median :1219.2 Median : 46.99 \n", " Mean :4.428 Mean :369.3 Mean :1412.4 Mean : 49.80 \n", " 3rd Qu.:4.631 3rd Qu.:432.9 3rd Qu.:1744.1 3rd Qu.: 55.32 \n", " Max. :6.535 Max. :739.5 Max. :7496.0 Max. :106.33 \n", " \n", " pnsa1 pnsa2 pnsa3 fpsa1 \n", " Min. : 51.06 Min. :-3072.94 Min. :-113.80 Min. :0.3946 \n", " 1st Qu.:153.97 1st Qu.: -890.60 1st Qu.: -55.64 1st Qu.:0.5933 \n", " Median :185.88 Median : -669.23 Median : -40.59 Median :0.6651 \n", " Mean :195.20 Mean : -733.18 Mean : -43.89 Mean :0.6511 \n", " 3rd Qu.:234.57 3rd Qu.: -470.11 3rd Qu.: -29.98 3rd Qu.:0.7191 \n", " Max. :326.19 Max. : -99.35 Max. : -10.49 Max. :0.8724 \n", " \n", " fpsa2 fpsa3 fnsa1 fnsa2 \n", " Min. :0.8717 Min. :0.0570 Min. :0.1276 Min. :-2.9512 \n", " 1st Qu.:1.8125 1st Qu.:0.0776 1st Qu.:0.2809 1st Qu.:-1.5386 \n", " Median :2.2576 Median :0.0850 Median :0.3349 Median :-1.1772 \n", " Mean :2.3579 Mean :0.0896 Mean :0.3489 Mean :-1.2496 \n", " 3rd Qu.:2.7364 3rd Qu.:0.0963 3rd Qu.:0.4067 3rd Qu.:-0.9331 \n", " Max. :7.1990 Max. :0.1851 Max. :0.6054 Max. :-0.2482 \n", " \n", " fnsa3 wpsa1 wpsa2 wpsa3 \n", " Min. :-0.21190 Min. : 54.11 Min. : 95.32 Min. : 11.57 \n", " 1st Qu.:-0.09420 1st Qu.:130.53 1st Qu.: 412.64 1st Qu.: 19.21 \n", " Median :-0.07130 Median :199.64 Median : 673.07 Median : 26.12 \n", " Mean :-0.08017 Mean :220.36 Mean : 893.38 Mean : 29.19 \n", " 3rd Qu.:-0.05190 3rd Qu.:281.80 3rd Qu.:1152.77 3rd Qu.: 35.15 \n", " Max. :-0.02620 Max. :768.99 Max. :7805.33 Max. :110.71 \n", " \n", " wnsa1 wnsa2 wnsa3 dpsa1 \n", " Min. : 20.43 Min. :-3199.73 Min. :-92.489 Min. :-100.12 \n", " 1st Qu.: 76.22 1st Qu.: -556.79 1st Qu.:-30.813 1st Qu.: 98.55 \n", " Median :108.18 Median : -356.74 Median :-22.560 Median : 178.79 \n", " Mean :114.48 Mean : -452.91 Mean :-25.329 Mean : 174.08 \n", " 3rd Qu.:147.53 3rd Qu.: -248.51 3rd Qu.:-15.123 3rd Qu.: 248.24 \n", " Max. :315.24 Max. : -39.76 Max. : -4.197 Max. : 485.27 \n", " \n", " dpsa2 dpsa3 rpcg rncg \n", " Min. : 505.2 Min. : 41.46 Min. :0.0405 Min. :0.1005 \n", " 1st Qu.: 1375.2 1st Qu.: 75.27 1st Qu.:0.1106 1st Qu.:0.1604 \n", " Median : 1871.5 Median : 87.73 Median :0.1400 Median :0.2051 \n", " Mean : 2145.6 Mean : 93.69 Mean :0.1499 Mean :0.2137 \n", " 3rd Qu.: 2555.9 3rd Qu.:105.72 3rd Qu.:0.1892 3rd Qu.:0.2428 \n", " Max. :10569.0 Max. :212.13 Max. :0.2839 Max. :0.5338 \n", " \n", " wpcs wncs sadh1 sadh2 \n", " Min. :0.0000 Min. : 0.000 Min. : 0.00 Min. : 0.000 \n", " 1st Qu.:0.3406 1st Qu.: 0.478 1st Qu.: 11.45 1st Qu.: 8.699 \n", " Median :0.8879 Median : 1.272 Median : 20.96 Median :16.096 \n", " Mean :1.2163 Mean : 2.087 Mean : 25.34 Mean :13.888 \n", " 3rd Qu.:1.6324 3rd Qu.: 2.780 3rd Qu.: 36.29 3rd Qu.:21.361 \n", " Max. :5.8819 Max. :14.050 Max. :134.74 Max. :30.809 \n", " \n", " sadh3 chdh1 chdh2 chdh3 \n", " Min. :0.00000 Min. :0.0000 Min. :0.0000 Min. :0.000000 \n", " 1st Qu.:0.01670 1st Qu.:0.3069 1st Qu.:0.3068 1st Qu.:0.000500 \n", " Median :0.03690 Median :0.4550 Median :0.3589 Median :0.000900 \n", " Mean :0.04909 Mean :0.5737 Mean :0.3057 Mean :0.001069 \n", " 3rd Qu.:0.07730 3rd Qu.:0.8536 3rd Qu.:0.4283 3rd Qu.:0.001600 \n", " Max. :0.28920 Max. :2.6433 Max. :0.4822 Max. :0.005600 \n", " \n", " scdh1 scdh2 scdh3 saaa1 \n", " Min. : 0.000 Min. : 0.000 Min. :0.00000 Min. : 2.716 \n", " 1st Qu.: 4.106 1st Qu.: 2.859 1st Qu.:0.00600 1st Qu.: 30.292 \n", " Median : 7.516 Median : 5.793 Median :0.01410 Median : 56.474 \n", " Mean :10.161 Mean : 5.459 Mean :0.01976 Mean : 58.284 \n", " 3rd Qu.:15.920 3rd Qu.: 8.767 3rd Qu.:0.03110 3rd Qu.: 84.202 \n", " Max. :58.806 Max. :12.668 Max. :0.12620 Max. :203.102 \n", " \n", " saaa2 saaa3 chaa1 chaa2 \n", " Min. : 1.52 Min. :0.0043 Min. :-2.9676 Min. :-0.8156 \n", " 1st Qu.:11.40 1st Qu.:0.0502 1st Qu.:-1.5525 1st Qu.:-0.4616 \n", " Median :17.60 Median :0.0961 Median :-1.1561 Median :-0.4111 \n", " Mean :18.61 Mean :0.1077 Mean :-1.2148 Mean :-0.4247 \n", " 3rd Qu.:24.40 3rd Qu.:0.1411 3rd Qu.:-0.7568 3rd Qu.:-0.3623 \n", " Max. :43.43 Max. :0.4133 Max. :-0.3993 Max. :-0.1083 \n", " \n", " chaa3 scaa1 scaa2 scaa3 \n", " Min. :-0.005200 Min. :-77.547 Min. :-21.4632 Min. :-0.1578 \n", " 1st Qu.:-0.002700 1st Qu.:-33.353 1st Qu.:-10.8576 1st Qu.:-0.0566 \n", " Median :-0.002100 Median :-21.840 Median : -7.1882 Median :-0.0405 \n", " Mean :-0.002169 Mean :-23.398 Mean : -7.8518 Mean :-0.0436 \n", " 3rd Qu.:-0.001500 3rd Qu.:-12.277 3rd Qu.: -5.0568 3rd Qu.:-0.0220 \n", " Max. :-0.000600 Max. : -1.189 Max. : -0.4237 Max. :-0.0017 \n", " \n", " ctdh ctaa mchg achg \n", " Min. :0.000 Min. :1.000 Min. :0.0000 Min. :0.0000 \n", " 1st Qu.:1.000 1st Qu.:2.000 1st Qu.:0.8501 1st Qu.:0.8456 \n", " Median :1.000 Median :3.000 Median :0.9250 Median :0.9226 \n", " Mean :1.452 Mean :3.106 Mean :0.8985 Mean :0.8539 \n", " 3rd Qu.:2.000 3rd Qu.:4.000 3rd Qu.:1.3319 3rd Qu.:1.2276 \n", " Max. :6.000 Max. :7.000 Max. :1.6196 Max. :1.6189 \n", " \n", " rdta n_sp2 n_sp3 o_sp2 \n", " Min. :0.0000 Min. : 0.00 Min. : 0.000 Min. : 0.00 \n", " 1st Qu.:0.2000 1st Qu.: 0.00 1st Qu.: 4.423 1st Qu.: 0.00 \n", " Median :0.5000 Median : 0.00 Median : 7.728 Median : 21.93 \n", " Mean :0.5845 Mean : 12.54 Mean :10.660 Mean : 28.78 \n", " 3rd Qu.:0.6667 3rd Qu.: 21.42 3rd Qu.:14.810 3rd Qu.: 49.40 \n", " Max. :3.0000 Max. :105.21 Max. :61.979 Max. :151.82 \n", " \n", " o_sp3 logBBB \n", " Min. : 0.000 Min. :-2.15000 \n", " 1st Qu.: 0.000 1st Qu.:-0.42250 \n", " Median : 3.411 Median : 0.02000 \n", " Mean :11.576 Mean :-0.01889 \n", " 3rd Qu.:18.819 3rd Qu.: 0.53000 \n", " Max. :78.612 Max. : 1.64000 \n", " NA's :1 " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "summary(raw_data)" ] }, { "cell_type": "code", "execution_count": 11, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "\n", 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FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[15,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[16,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[17,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[18,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[19,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[20,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[21,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[22,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[23,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[24,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[25,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[26,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[27,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[28,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[29,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[30,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[31,] ... ... ... ... ... ... ... ... ... ... \n", "[32,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[33,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[34,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[35,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[36,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[37,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[38,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[39,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[40,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[41,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[42,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[43,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[44,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[45,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[46,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[47,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[48,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[49,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[50,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[51,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[52,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[53,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[54,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[55,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[56,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[57,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[58,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[59,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[60,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", "[61,] FALSE FALSE ... FALSE FALSE FALSE FALSE FALSE FALSE FALSE FALSE\n", " o_sp3 logBBB\n", " [1,] FALSE FALSE \n", " [2,] FALSE FALSE \n", " [3,] FALSE FALSE \n", " [4,] FALSE FALSE \n", " [5,] FALSE FALSE \n", " [6,] FALSE FALSE \n", " [7,] FALSE FALSE \n", " [8,] FALSE FALSE \n", " [9,] FALSE FALSE \n", "[10,] FALSE FALSE \n", "[11,] FALSE FALSE \n", "[12,] FALSE FALSE \n", "[13,] FALSE FALSE \n", "[14,] FALSE FALSE \n", "[15,] FALSE FALSE \n", "[16,] FALSE FALSE \n", "[17,] FALSE FALSE \n", "[18,] FALSE FALSE \n", "[19,] FALSE FALSE \n", "[20,] FALSE FALSE \n", "[21,] FALSE FALSE \n", "[22,] FALSE FALSE \n", "[23,] FALSE FALSE \n", "[24,] FALSE FALSE \n", "[25,] FALSE FALSE \n", "[26,] FALSE FALSE \n", "[27,] FALSE FALSE \n", "[28,] FALSE FALSE \n", "[29,] FALSE FALSE \n", "[30,] FALSE FALSE \n", "[31,] ... ... \n", "[32,] FALSE FALSE \n", "[33,] FALSE FALSE \n", "[34,] FALSE FALSE \n", "[35,] FALSE FALSE \n", "[36,] FALSE FALSE \n", "[37,] FALSE FALSE \n", "[38,] FALSE FALSE \n", "[39,] FALSE FALSE \n", "[40,] FALSE FALSE \n", "[41,] FALSE FALSE \n", "[42,] FALSE FALSE \n", "[43,] FALSE FALSE \n", "[44,] FALSE FALSE \n", "[45,] FALSE FALSE \n", "[46,] FALSE FALSE \n", "[47,] FALSE FALSE \n", "[48,] FALSE FALSE \n", "[49,] FALSE FALSE \n", "[50,] FALSE FALSE \n", "[51,] FALSE FALSE \n", "[52,] FALSE FALSE \n", "[53,] FALSE FALSE \n", "[54,] FALSE FALSE \n", "[55,] FALSE FALSE \n", "[56,] FALSE FALSE \n", "[57,] FALSE FALSE \n", "[58,] FALSE FALSE \n", "[59,] FALSE FALSE \n", "[60,] FALSE FALSE \n", "[61,] FALSE FALSE " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Let's search for missing values in our dataset\n", "is.na(raw_data)" ] }, { "cell_type": "code", "execution_count": 12, "metadata": {}, "outputs": [ { "data": { "text/html": [ "1" ], "text/latex": [ "1" ], "text/markdown": [ "1" ], "text/plain": [ "[1] 1" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##As searching visually is not easy and efficient let's try mathematic: FALSE is 0 whereas TRUE is 1 so...\n", "sum(is.na(raw_data))" ] }, { "cell_type": "code", "execution_count": 13, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "\n", "\n", "\t\n", "\n", "
tpsanbasicnegativevsa_hyda_aroweightpeoe_vsa.0peoe_vsa.1peoe_vsa.2peoe_vsa.3...ctdhctaamchgachgrdtan_sp2n_sp3o_sp2o_sp3logBBB
10452.86543 0.3653846 0.004807692234.9443 9.706731 310.5765 63.17546 75.77459 14.95481 10.97748 ... 1.451923 3.105769 0.8984755 0.8538813 0.5845351 12.5415 10.66003 28.77909 11.57613 NA
\n" ], "text/latex": [ "\\begin{tabular}{r|lllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllll}\n", " & tpsa & nbasic & negative & vsa\\_hyd & a\\_aro & weight & peoe\\_vsa.0 & peoe\\_vsa.1 & peoe\\_vsa.2 & peoe\\_vsa.3 & ... & ctdh & ctaa & mchg & achg & rdta & n\\_sp2 & n\\_sp3 & o\\_sp2 & o\\_sp3 & logBBB\\\\\n", "\\hline\n", "\t104 & 52.86543 & 0.3653846 & 0.004807692 & 234.9443 & 9.706731 & 310.5765 & 63.17546 & 75.77459 & 14.95481 & 10.97748 & ... & 1.451923 & 3.105769 & 0.8984755 & 0.8538813 & 0.5845351 & 12.5415 & 10.66003 & 28.77909 & 11.57613 & NA \\\\\n", "\\end{tabular}\n" ], "text/markdown": [ "\n", "| | tpsa | nbasic | negative | vsa_hyd | a_aro | weight | peoe_vsa.0 | peoe_vsa.1 | peoe_vsa.2 | peoe_vsa.3 | ... | ctdh | ctaa | mchg | achg | rdta | n_sp2 | n_sp3 | o_sp2 | o_sp3 | logBBB |\n", "|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|\n", "| 104 | 52.86543 | 0.3653846 | 0.004807692 | 234.9443 | 9.706731 | 310.5765 | 63.17546 | 75.77459 | 14.95481 | 10.97748 | ... | 1.451923 | 3.105769 | 0.8984755 | 0.8538813 | 0.5845351 | 12.5415 | 10.66003 | 28.77909 | 11.57613 | NA |\n", "\n" ], "text/plain": [ " tpsa nbasic negative vsa_hyd a_aro weight peoe_vsa.0\n", "104 52.86543 0.3653846 0.004807692 234.9443 9.706731 310.5765 63.17546 \n", " peoe_vsa.1 peoe_vsa.2 peoe_vsa.3 ... ctdh ctaa mchg achg \n", "104 75.77459 14.95481 10.97748 ... 1.451923 3.105769 0.8984755 0.8538813\n", " rdta n_sp2 n_sp3 o_sp2 o_sp3 logBBB\n", "104 0.5845351 12.5415 10.66003 28.77909 11.57613 NA " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "raw_data[is.na(raw_data[,\"logBBB\"]),]" ] }, { "cell_type": "code", "execution_count": 14, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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\n" ], "text/latex": [ "\\begin{description*}\n", "\\item[tpsa] 0\n", "\\item[nbasic] 0\n", "\\item[negative] 0\n", "\\item[vsa\\textbackslash{}\\_hyd] 0\n", "\\item[a\\textbackslash{}\\_aro] 0\n", "\\item[weight] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.0] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.1] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.2] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.3] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.4] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.5] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.6] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.0.1] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.1.1] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.2.1] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.3.1] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.4.1] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.5.1] 0\n", "\\item[peoe\\textbackslash{}\\_vsa.6.1] 0\n", "\\item[a\\textbackslash{}\\_acc] 0\n", "\\item[a\\textbackslash{}\\_acid] 0\n", "\\item[a\\textbackslash{}\\_base] 0\n", 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0\n", "\\item[smr\\textbackslash{}\\_vsa7] 0\n", "\\item[tpsa.1] 0\n", "\\item[logp.o.w.] 0\n", "\\item[frac.anion7.] 0\n", "\\item[frac.cation7.] 0\n", "\\item[andrewbind] 0\n", "\\item[rotatablebonds] 0\n", "\\item[mlogp] 0\n", "\\item[clogp] 0\n", "\\item[mw] 0\n", "\\item[nocount] 0\n", "\\item[hbdnr] 0\n", "\\item[rule.of.5violations] 0\n", "\\item[alert] 0\n", "\\item[prx] 0\n", "\\item[ub] 0\n", "\\item[pol] 0\n", "\\item[inthb] 0\n", "\\item[adistm] 0\n", "\\item[adistd] 0\n", "\\item[polar\\textbackslash{}\\_area] 0\n", "\\item[nonpolar\\textbackslash{}\\_area] 0\n", "\\item[psa\\textbackslash{}\\_npsa] 0\n", "\\item[tcsa] 0\n", "\\item[tcpa] 0\n", "\\item[tcnp] 0\n", "\\item[ovality] 0\n", "\\item[surface\\textbackslash{}\\_area] 0\n", "\\item[volume] 0\n", "\\item[most\\textbackslash{}\\_negative\\textbackslash{}\\_charge] 0\n", "\\item[most\\textbackslash{}\\_positive\\textbackslash{}\\_charge] 0\n", "\\item[sum\\textbackslash{}\\_absolute\\textbackslash{}\\_charge] 0\n", "\\item[dipole\\textbackslash{}\\_moment] 0\n", "\\item[homo] 0\n", "\\item[lumo] 0\n", "\\item[hardness] 0\n", "\\item[ppsa1] 0\n", "\\item[ppsa2] 0\n", "\\item[ppsa3] 0\n", "\\item[pnsa1] 0\n", "\\item[pnsa2] 0\n", "\\item[pnsa3] 0\n", "\\item[fpsa1] 0\n", "\\item[fpsa2] 0\n", "\\item[fpsa3] 0\n", "\\item[fnsa1] 0\n", "\\item[fnsa2] 0\n", "\\item[fnsa3] 0\n", "\\item[wpsa1] 0\n", "\\item[wpsa2] 0\n", "\\item[wpsa3] 0\n", "\\item[wnsa1] 0\n", "\\item[wnsa2] 0\n", "\\item[wnsa3] 0\n", "\\item[dpsa1] 0\n", "\\item[dpsa2] 0\n", "\\item[dpsa3] 0\n", "\\item[rpcg] 0\n", "\\item[rncg] 0\n", "\\item[wpcs] 0\n", "\\item[wncs] 0\n", "\\item[sadh1] 0\n", "\\item[sadh2] 0\n", "\\item[sadh3] 0\n", "\\item[chdh1] 0\n", "\\item[chdh2] 0\n", "\\item[chdh3] 0\n", "\\item[scdh1] 0\n", "\\item[scdh2] 0\n", "\\item[scdh3] 0\n", "\\item[saaa1] 0\n", "\\item[saaa2] 0\n", "\\item[saaa3] 0\n", "\\item[chaa1] 0\n", "\\item[chaa2] 0\n", "\\item[chaa3] 0\n", "\\item[scaa1] 0\n", "\\item[scaa2] 0\n", "\\item[scaa3] 0\n", "\\item[ctdh] 0\n", "\\item[ctaa] 0\n", "\\item[mchg] 0\n", "\\item[achg] 0\n", "\\item[rdta] 0\n", "\\item[n\\textbackslash{}\\_sp2] 0\n", "\\item[n\\textbackslash{}\\_sp3] 0\n", "\\item[o\\textbackslash{}\\_sp2] 0\n", "\\item[o\\textbackslash{}\\_sp3] 0\n", "\\item[logBBB] 1\n", "\\end{description*}\n" ], "text/markdown": [ "tpsa\n", ": 0nbasic\n", ": 0negative\n", ": 0vsa_hyd\n", ": 0a_aro\n", ": 0weight\n", ": 0peoe_vsa.0\n", ": 0peoe_vsa.1\n", ": 0peoe_vsa.2\n", ": 0peoe_vsa.3\n", ": 0peoe_vsa.4\n", ": 0peoe_vsa.5\n", ": 0peoe_vsa.6\n", ": 0peoe_vsa.0.1\n", ": 0peoe_vsa.1.1\n", ": 0peoe_vsa.2.1\n", ": 0peoe_vsa.3.1\n", ": 0peoe_vsa.4.1\n", ": 0peoe_vsa.5.1\n", ": 0peoe_vsa.6.1\n", ": 0a_acc\n", ": 0a_acid\n", ": 0a_base\n", ": 0vsa_acc\n", ": 0vsa_acid\n", ": 0vsa_base\n", ": 0vsa_don\n", ": 0vsa_other\n", ": 0vsa_pol\n", ": 0slogp_vsa0\n", ": 0slogp_vsa1\n", ": 0slogp_vsa2\n", ": 0slogp_vsa3\n", ": 0slogp_vsa4\n", ": 0slogp_vsa5\n", ": 0slogp_vsa6\n", ": 0slogp_vsa7\n", ": 0slogp_vsa8\n", ": 0slogp_vsa9\n", ": 0smr_vsa0\n", ": 0smr_vsa1\n", ": 0smr_vsa2\n", ": 0smr_vsa3\n", ": 0smr_vsa4\n", ": 0smr_vsa5\n", ": 0smr_vsa6\n", ": 0smr_vsa7\n", ": 0tpsa.1\n", ": 0logp.o.w.\n", ": 0frac.anion7.\n", ": 0frac.cation7.\n", ": 0andrewbind\n", ": 0rotatablebonds\n", ": 0mlogp\n", ": 0clogp\n", ": 0mw\n", ": 0nocount\n", ": 0hbdnr\n", ": 0rule.of.5violations\n", ": 0alert\n", ": 0prx\n", ": 0ub\n", ": 0pol\n", ": 0inthb\n", ": 0adistm\n", ": 0adistd\n", ": 0polar_area\n", ": 0nonpolar_area\n", ": 0psa_npsa\n", ": 0tcsa\n", ": 0tcpa\n", ": 0tcnp\n", ": 0ovality\n", ": 0surface_area\n", ": 0volume\n", ": 0most_negative_charge\n", ": 0most_positive_charge\n", ": 0sum_absolute_charge\n", ": 0dipole_moment\n", ": 0homo\n", ": 0lumo\n", ": 0hardness\n", ": 0ppsa1\n", ": 0ppsa2\n", ": 0ppsa3\n", ": 0pnsa1\n", ": 0pnsa2\n", ": 0pnsa3\n", ": 0fpsa1\n", ": 0fpsa2\n", ": 0fpsa3\n", ": 0fnsa1\n", ": 0fnsa2\n", ": 0fnsa3\n", ": 0wpsa1\n", ": 0wpsa2\n", ": 0wpsa3\n", ": 0wnsa1\n", ": 0wnsa2\n", ": 0wnsa3\n", ": 0dpsa1\n", ": 0dpsa2\n", ": 0dpsa3\n", ": 0rpcg\n", ": 0rncg\n", ": 0wpcs\n", ": 0wncs\n", ": 0sadh1\n", ": 0sadh2\n", ": 0sadh3\n", ": 0chdh1\n", ": 0chdh2\n", ": 0chdh3\n", ": 0scdh1\n", ": 0scdh2\n", ": 0scdh3\n", ": 0saaa1\n", ": 0saaa2\n", ": 0saaa3\n", ": 0chaa1\n", ": 0chaa2\n", ": 0chaa3\n", ": 0scaa1\n", ": 0scaa2\n", ": 0scaa3\n", ": 0ctdh\n", ": 0ctaa\n", ": 0mchg\n", ": 0achg\n", ": 0rdta\n", ": 0n_sp2\n", ": 0n_sp3\n", ": 0o_sp2\n", ": 0o_sp3\n", ": 0logBBB\n", ": 1\n", "\n" ], "text/plain": [ " tpsa nbasic negative \n", " 0 0 0 \n", " vsa_hyd a_aro weight \n", " 0 0 0 \n", " peoe_vsa.0 peoe_vsa.1 peoe_vsa.2 \n", " 0 0 0 \n", " peoe_vsa.3 peoe_vsa.4 peoe_vsa.5 \n", " 0 0 0 \n", " peoe_vsa.6 peoe_vsa.0.1 peoe_vsa.1.1 \n", " 0 0 0 \n", " peoe_vsa.2.1 peoe_vsa.3.1 peoe_vsa.4.1 \n", " 0 0 0 \n", " peoe_vsa.5.1 peoe_vsa.6.1 a_acc \n", " 0 0 0 \n", " a_acid a_base vsa_acc \n", " 0 0 0 \n", " vsa_acid vsa_base vsa_don \n", " 0 0 0 \n", " vsa_other vsa_pol slogp_vsa0 \n", " 0 0 0 \n", " slogp_vsa1 slogp_vsa2 slogp_vsa3 \n", " 0 0 0 \n", " slogp_vsa4 slogp_vsa5 slogp_vsa6 \n", " 0 0 0 \n", " slogp_vsa7 slogp_vsa8 slogp_vsa9 \n", " 0 0 0 \n", " smr_vsa0 smr_vsa1 smr_vsa2 \n", " 0 0 0 \n", " smr_vsa3 smr_vsa4 smr_vsa5 \n", " 0 0 0 \n", " smr_vsa6 smr_vsa7 tpsa.1 \n", " 0 0 0 \n", " logp.o.w. frac.anion7. frac.cation7. \n", " 0 0 0 \n", " andrewbind rotatablebonds mlogp \n", " 0 0 0 \n", " clogp mw nocount \n", " 0 0 0 \n", " hbdnr rule.of.5violations alert \n", " 0 0 0 \n", " prx ub pol \n", " 0 0 0 \n", " inthb adistm adistd \n", " 0 0 0 \n", " polar_area nonpolar_area psa_npsa \n", " 0 0 0 \n", " tcsa tcpa tcnp \n", " 0 0 0 \n", " ovality surface_area volume \n", " 0 0 0 \n", "most_negative_charge most_positive_charge sum_absolute_charge \n", " 0 0 0 \n", " dipole_moment homo lumo \n", " 0 0 0 \n", " hardness ppsa1 ppsa2 \n", " 0 0 0 \n", " ppsa3 pnsa1 pnsa2 \n", " 0 0 0 \n", " pnsa3 fpsa1 fpsa2 \n", " 0 0 0 \n", " fpsa3 fnsa1 fnsa2 \n", " 0 0 0 \n", " fnsa3 wpsa1 wpsa2 \n", " 0 0 0 \n", " wpsa3 wnsa1 wnsa2 \n", " 0 0 0 \n", " wnsa3 dpsa1 dpsa2 \n", " 0 0 0 \n", " dpsa3 rpcg rncg \n", " 0 0 0 \n", " wpcs wncs sadh1 \n", " 0 0 0 \n", " sadh2 sadh3 chdh1 \n", " 0 0 0 \n", " chdh2 chdh3 scdh1 \n", " 0 0 0 \n", " scdh2 scdh3 saaa1 \n", " 0 0 0 \n", " saaa2 saaa3 chaa1 \n", " 0 0 0 \n", " chaa2 chaa3 scaa1 \n", " 0 0 0 \n", " scaa2 scaa3 ctdh \n", " 0 0 0 \n", " ctaa mchg achg \n", " 0 0 0 \n", " rdta n_sp2 n_sp3 \n", " 0 0 0 \n", " o_sp2 o_sp3 logBBB \n", " 0 0 1 " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "colSums(is.na(raw_data))" ] }, { "cell_type": "code", "execution_count": 15, "metadata": {}, "outputs": [], "source": [ "colsNA<-colnames(raw_data)[colSums(is.na(raw_data)) > 0]" ] }, { "cell_type": "code", "execution_count": 16, "metadata": {}, "outputs": [ { "data": { "text/html": [ "'logBBB'" ], "text/latex": [ "'logBBB'" ], "text/markdown": [ "'logBBB'" ], "text/plain": [ "[1] \"logBBB\"" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "colsNA" ] }, { "cell_type": "code", "execution_count": 17, "metadata": {}, "outputs": [], "source": [ "rowsNA<-rownames(raw_data)[rowSums(is.na(raw_data)) > 0]" ] }, { "cell_type": "code", "execution_count": 18, "metadata": {}, "outputs": [ { "data": { "text/html": [ "'104'" ], "text/latex": [ "'104'" ], "text/markdown": [ "'104'" ], "text/plain": [ "[1] \"104\"" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##It's not numeric value so it must be converted - as.numeric() is an option here\n", "rowsNA" ] }, { "cell_type": "code", "execution_count": 19, "metadata": {}, "outputs": [], "source": [ "rowsNA<-which(rowSums(is.na(raw_data)) > 0)" ] }, { "cell_type": "code", "execution_count": 20, "metadata": {}, "outputs": [ { "data": { "text/html": [ "104" ], "text/latex": [ "104" ], "text/markdown": [ "104" ], "text/plain": [ "[1] 104" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "rowsNA" ] }, { "cell_type": "code", "execution_count": 21, "metadata": {}, "outputs": [], "source": [ "data<-raw_data[-rowsNA,]" ] }, { "cell_type": "code", "execution_count": 22, "metadata": {}, "outputs": [ { "data": { "text/html": [], "text/latex": [], "text/markdown": [], "text/plain": [ "character(0)" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Check if any row contains missing value\n", "rownames(data)[rowSums(is.na(data)) > 0]" ] }, { "cell_type": "code", "execution_count": 23, "metadata": {}, "outputs": [ { "data": { "text/html": [], "text/latex": [], "text/markdown": [], "text/plain": [ "character(0)" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Check if any column contains missing value\n", "colnames(data)[colSums(is.na(data)) > 0]" ] }, { "cell_type": "code", "execution_count": 24, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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\n" ], "text/latex": [ "\\begin{tabular}{r|l}\n", " 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" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Let's print our data - something is definitle not right\n", "data_bad" ] }, { "cell_type": "code", "execution_count": 27, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
    \n", "\t
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    3. \n", "
\n" ], "text/latex": [ "\\begin{enumerate*}\n", "\\item 209\n", "\\item 1\n", "\\end{enumerate*}\n" ], "text/markdown": [ "1. 209\n", "2. 1\n", "\n", "\n" ], "text/plain": [ "[1] 209 1" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##What are dimensions of our variable\n", "dim(data_bad)" ] }, { "cell_type": "code", "execution_count": 28, "metadata": {}, "outputs": [], "source": [ "##What?? How to correct the error\n", "data_correct<-read.csv(\"BBB_raw_data_tabSep.txt\", sep=\"\")" ] }, { "cell_type": "code", "execution_count": 29, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "\n", "\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\n", "
tpsanbasicnegativevsa_hyda_aroweightpeoe_vsa.0peoe_vsa.1peoe_vsa.2peoe_vsa.3...ctdhctaamchgachgrdtan_sp2n_sp3o_sp2o_sp3logBBB
12.03 1 0 167.06700 0 156.293 76.947490 43.44619 0.000000 0.000000 ... 1 1 0.9241 0.9241 1.0000 0.0000 6.0255 0.0000 0.0000 1.08
49.33 0 0 92.64243 6 151.165 38.243390 25.52006 0.000000 8.619013 ... 2 2 1.2685 1.0420 1.0000 0.0000 6.5681 32.0102 33.6135 -0.40
50.53 1 0 295.16700 15 366.485 58.054730124.74020 21.650840 8.619013 ... 1 4 1.2562 1.2562 0.2500 26.9733 10.8567 0.0000 27.5451 0.22
37.39 0 0 319.11220 15 382.552 62.239330124.74020 13.192320 21.785640 ... 1 3 1.1962 1.1962 0.3333 21.7065 11.0017 0.0000 15.1316 0.14
37.39 1 0 299.65800 12 326.464 74.800640118.04060 33.001900 0.000000 ... 1 3 1.2934 1.2934 0.3333 24.2061 10.8109 0.0000 15.1333 0.69
37.39 1 0 289.77770 11 332.492 74.800640109.50990 13.192320 21.785640 ... 1 3 1.2021 1.2021 0.3333 25.5529 11.1218 0.0000 15.1333 0.44
52.57 1 0 218.98350 6 277.388 68.416720 97.55945 0.000000 8.619013 ... 2 3 1.2173 1.0155 0.6667 0.0000 11.1189 54.3645 29.7291 -0.43
40.54 1 0 321.82410 12 421.330 73.389090 99.29238 9.020845 8.458519 ... 1 3 0.8619 0.8619 0.3333 0.0000 4.4417 30.6103 18.8192 1.38
15.27 1 0 304.65160 12 357.566 98.598770 72.39125 0.000000 0.000000 ... 1 1 0.9339 0.9339 1.0000 0.0000 6.7721 0.0000 0.0000 0.75
32.78 1 0 252.95690 6 251.350 85.558800 97.58976 7.411346 0.000000 ... 0 3 0.0000 0.0000 0.0000 0.0000 4.3804 23.1112 3.9461 0.88
64.16 0 0 280.43800 9 412.509 149.284300 95.57485 17.479360 6.699551 ... 0 5 0.0000 0.0000 0.0000 36.5567 5.5680 24.2643 27.6182 0.98
26.79 1 0 373.52830 12 411.614 88.091940135.13780 52.769300 8.458519 ... 0 3 0.0000 0.0000 0.0000 0.0000 13.6002 17.6591 0.0000 0.83
41.46 0 0 185.28620 12 270.719 8.936826 56.05296 13.192320 8.619013 ... 1 2 1.2421 1.2421 0.5000 11.9628 5.7656 49.6203 0.0000 0.61
83.72 0 0 121.92400 11 204.237 44.546770 12.79616 11.190560 37.047600 ... 3 3 1.4549 1.2958 1.0000 68.9601 39.2666 0.0000 0.0000 -1.17
83.85 0 0 209.53080 11 357.232 129.131900 28.02648 8.619013 19.809580 ... 2 4 1.3271 1.1014 0.5000 25.6341 15.4070 89.5176 0.0000 -0.67
83.85 0 0 179.46220 11 278.336 126.879700 32.29187 8.619013 19.809580 ... 2 4 1.3275 1.1016 0.5000 25.6357 15.4070 89.5176 0.0000 -0.66
83.85 0 0 262.92180 17 368.461 131.856900 51.56195 8.619013 19.809580 ... 2 4 1.3370 1.0947 0.5000 18.8411 14.6764 78.7703 0.0000 -0.12
87.34 1 0 314.91220 16 415.538 115.110900125.39060 30.269860 19.809580 ... 2 5 1.3375 1.0949 0.4000 0.0000 23.3469 78.7737 7.4357 -0.73
87.34 1 0 221.26590 16 327.364 58.902470123.18210 21.650840 28.428590 ... 2 5 1.0930 0.9701 0.4000 7.1296 20.6095 93.0297 4.9073 -0.27
87.09 1 0 243.77400 17 338.391 77.856930125.68850 13.192320 28.428590 ... 2 5 1.1464 1.0117 0.4000 21.4881 20.4656 89.6514 0.0000 -0.28
41.57 1 0 313.18400 12 353.486 60.263260122.30600 13.192320 8.619013 ... 1 3 1.4080 1.4080 0.3333 0.0000 9.4907 32.5912 15.1333 -0.24
6.48 0 0 286.70850 12 281.423 69.415820127.91590 0.000000 0.000000 ... 0 1 0.0000 0.0000 0.0000 0.0000 9.6105 0.0000 0.0000 1.17
9.72 0 0 357.27420 12 409.520 47.324380137.34640 52.769300 0.000000 ... 0 2 0.0000 0.0000 0.0000 0.0000 13.6000 0.0000 0.0000 1.38
38.77 0 0 317.15150 12 380.508 114.468900107.42700 30.109360 8.458519 ... 0 4 0.0000 0.0000 0.0000 0.0000 2.9591 27.6067 38.2986 0.89
77.05 0 0 223.75060 16 357.801 65.892550 54.64664 32.201860 12.949530 ... 0 5 0.0000 0.0000 0.0000 59.4528 1.8808 21.9324 13.1949 -0.30
32.78 1 0 252.95690 6 251.350 85.558800 97.58976 7.411346 0.000000 ... 0 3 0.0000 0.0000 0.0000 0.0000 4.3804 23.1112 3.9461 0.88
166.75 1 0 450.76860 16 671.863 117.544500108.51610 32.208150 46.241020 ... 6 7 1.5931 1.3557 0.8571 8.2330 26.0738 62.2338 14.6267 0.08
97.28 0 0 221.54210 16 373.800 61.627160 54.64664 32.201860 0.000000 ... 1 6 0.8415 0.8415 0.1667 52.4538 1.8808 21.9324 40.5716 -1.34
21.26 1 0 194.19430 12 272.755 13.050520 90.22093 0.000000 0.000000 ... 1 2 0.9466 0.9466 0.5000 0.0000 19.2509 0.0000 11.8204 0.39
41.49 1 0 205.30960 12 282.363 36.502170 90.22093 0.000000 0.000000 ... 2 3 0.9466 0.9014 0.6667 0.0000 15.1032 0.0000 26.5173 0.52
.............................. ..............................
36.42 1 0 186.29640 6 310.002 28.636860 25.59232 9.03949317.238030 ... 2 1 1.4039 1.3534 2.0000 11.3976 8.5492 0.0000 0.0000 0.41
57.53 0 0 65.44252 6 136.106 0.000000 31.77004 0.000000 0.000000 ... 2 3 0.9224 0.8645 0.6667 0.0000 0.0000 35.8361 50.1493 -1.10
135.00 1 0 171.86440 5 314.442 78.004730 21.64231 8.53077294.244530 ... 6 4 1.5791 1.3176 1.5000 52.3030 53.6823 0.0000 0.0000 -0.82
93.03 0 0 124.66460 5 236.231 17.061540 58.15469 50.35420015.318560 ... 2 5 1.0009 0.9323 0.4000 57.1157 7.4561 51.0053 42.9693 -1.30
92.79 1 0 277.14990 12 380.472 142.532700 55.75508 4.26538633.983940 ... 2 5 1.2536 1.2298 0.4000 53.4199 17.3810 32.0536 9.3733 -2.00
100.81 0 0 102.98770 11 234.307 23.139060 28.02648 17.23803039.023660 ... 6 2 1.5820 1.4121 3.0000 30.8766 61.9793 0.0000 0.0000 -1.15
135.00 1 0 161.67770 11 316.393 76.984160 28.02648 0.00000081.052210 ... 6 4 1.5799 1.3119 1.5000 50.4879 50.7555 0.0000 0.0000 -1.54
103.89 1 0 132.39610 11 276.344 54.682890 28.02648 0.00000047.642680 ... 5 3 1.5804 1.3458 1.6667 31.4675 42.9190 30.2214 0.0000 -1.57
87.34 1 0 231.45270 10 325.413 110.133800106.12050 30.26986019.809580 ... 2 5 1.3281 1.1018 0.4000 6.7970 25.3091 89.5176 14.4805 -1.12
90.37 0 0 111.19150 0 211.221 33.807460 45.44854 20.58650017.238030 ... 3 4 1.3981 1.2166 0.7500 21.9193 26.3906 24.3632 41.6460 -0.72
41.93 0 0 214.95060 6 300.378 63.727210100.41180 29.872860 0.000000 ... 1 4 0.8429 0.8429 0.2500 0.0000 7.7974 0.0000 41.5589 0.54
75.27 0 0 153.66790 0 238.287 55.450020 12.79616 0.00000017.238030 ... 2 3 1.3622 1.3576 0.6667 0.0000 7.6330 107.6448 0.0000 0.20
58.20 0 0 137.85940 0 242.343 68.246180 13.16662 31.38451017.238030 ... 2 2 1.1802 1.1790 1.0000 0.0000 5.3774 61.1740 0.0000 -0.18
12.03 1 0 187.21860 12 222.311 36.653860 34.12309 7.411346 0.000000 ... 1 1 0.8369 0.8369 1.0000 0.0000 13.3151 0.0000 0.0000 1.11
41.57 1 0 261.34140 6 291.415 89.598560100.97910 13.192320 8.619013 ... 1 3 1.4219 1.4219 0.3333 0.0000 9.4089 40.0660 15.1333 -0.46
64.43 0 0 201.01990 11 303.293 48.831010 73.60896 34.523160 6.699551 ... 0 4 0.0000 0.0000 0.0000 26.6710 1.4254 51.6790 7.2770 -0.29
12.03 0 0 259.91300 12 307.244 32.236780 74.93204 7.411346 0.000000 ... 1 1 0.9167 0.9167 1.0000 0.0000 5.6529 0.0000 0.0000 1.60
72.68 0 0 92.58944 5 180.167 72.069690 21.23693 4.26538626.509130 ... 1 3 1.3242 1.3242 0.3333 22.9136 13.9752 78.1149 0.0000 -0.30
53.01 0 0 333.10930 12 389.903 8.936826142.71500 73.372970 0.000000 ... 1 5 0.9272 0.9272 0.2000 0.0000 2.4561 45.5920 38.3047 -2.15
87.05 1 0 317.19470 11 415.562 113.613100112.59450 25.91623033.983940 ... 2 5 1.2593 1.2315 0.4000 35.3163 27.2831 32.0536 14.4806 -1.06
64.43 0 0 267.14300 11 418.291 79.425320 35.81515 25.502310 6.699551 ... 0 4 0.0000 0.0000 0.0000 29.3531 1.5226 42.3641 4.9821 -0.09
19.37 0 0 239.08210 12 266.368 42.508770129.94240 11.190560 0.000000 ... 0 2 0.0000 0.0000 0.0000 6.5060 10.1542 0.0000 0.0000 0.53
12.47 1 0 228.09380 12 286.782 13.050520126.25580 0.000000 0.000000 ... 0 2 0.0000 0.0000 0.0000 0.0000 11.1883 0.0000 11.7987 1.03
83.56 1 0 303.17710 12 443.369 139.283000 23.53547 4.26538633.983940 ... 2 4 1.2573 1.2312 0.5000 53.4258 17.3810 32.0536 0.0000 -2.00
81.65 0 0 231.25410 16 306.276 14.463440 56.24235 120.050900 0.000000 ... 1 5 0.8783 0.8783 0.2000 105.2087 3.2233 0.0000 11.1725 -0.22
32.70 1 0 233.69200 6 250.362 51.282920109.50990 13.192320 0.000000 ... 1 3 0.8717 0.8717 0.3333 0.0000 3.1150 0.0000 49.6928 -0.02
3.24 0 0 343.24290 10 292.446 40.597020104.67720 13.192320 0.000000 ... 0 1 0.0000 0.0000 0.0000 0.0000 4.6658 0.0000 0.0000 0.08
32.34 1 0 234.79200 6 261.389 75.116270 86.66676 0.000000 8.619013 ... 1 2 1.2276 1.2276 0.5000 0.0000 16.1765 54.3586 0.0000 0.25
37.30 0 0 124.25940 0 143.206 63.980790 14.70850 0.000000 0.000000 ... 1 2 0.9082 0.9082 0.5000 0.0000 0.0000 30.1014 15.9446 -0.84
64.43 0 0 224.75310 10 319.385 74.423320 43.65297 29.686910 6.699551 ... 0 4 0.0000 0.0000 0.0000 26.6654 2.0261 40.4559 4.4697 -0.25
\n" ], "text/latex": [ "\\begin{tabular}{r|lllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllll}\n", " tpsa & nbasic & negative & vsa\\_hyd & a\\_aro & weight & peoe\\_vsa.0 & peoe\\_vsa.1 & peoe\\_vsa.2 & peoe\\_vsa.3 & ... & ctdh & ctaa & mchg & achg & rdta & n\\_sp2 & n\\_sp3 & o\\_sp2 & o\\_sp3 & logBBB\\\\\n", "\\hline\n", "\t 12.03 & 1 & 0 & 167.06700 & 0 & 156.293 & 76.947490 & 43.44619 & 0.000000 & 0.000000 & ... & 1 & 1 & 0.9241 & 0.9241 & 1.0000 & 0.0000 & 6.0255 & 0.0000 & 0.0000 & 1.08 \\\\\n", "\t 49.33 & 0 & 0 & 92.64243 & 6 & 151.165 & 38.243390 & 25.52006 & 0.000000 & 8.619013 & ... & 2 & 2 & 1.2685 & 1.0420 & 1.0000 & 0.0000 & 6.5681 & 32.0102 & 33.6135 & -0.40 \\\\\n", "\t 50.53 & 1 & 0 & 295.16700 & 15 & 366.485 & 58.054730 & 124.74020 & 21.650840 & 8.619013 & ... & 1 & 4 & 1.2562 & 1.2562 & 0.2500 & 26.9733 & 10.8567 & 0.0000 & 27.5451 & 0.22 \\\\\n", "\t 37.39 & 0 & 0 & 319.11220 & 15 & 382.552 & 62.239330 & 124.74020 & 13.192320 & 21.785640 & ... & 1 & 3 & 1.1962 & 1.1962 & 0.3333 & 21.7065 & 11.0017 & 0.0000 & 15.1316 & 0.14 \\\\\n", "\t 37.39 & 1 & 0 & 299.65800 & 12 & 326.464 & 74.800640 & 118.04060 & 33.001900 & 0.000000 & ... & 1 & 3 & 1.2934 & 1.2934 & 0.3333 & 24.2061 & 10.8109 & 0.0000 & 15.1333 & 0.69 \\\\\n", "\t 37.39 & 1 & 0 & 289.77770 & 11 & 332.492 & 74.800640 & 109.50990 & 13.192320 & 21.785640 & ... & 1 & 3 & 1.2021 & 1.2021 & 0.3333 & 25.5529 & 11.1218 & 0.0000 & 15.1333 & 0.44 \\\\\n", "\t 52.57 & 1 & 0 & 218.98350 & 6 & 277.388 & 68.416720 & 97.55945 & 0.000000 & 8.619013 & ... & 2 & 3 & 1.2173 & 1.0155 & 0.6667 & 0.0000 & 11.1189 & 54.3645 & 29.7291 & -0.43 \\\\\n", "\t 40.54 & 1 & 0 & 321.82410 & 12 & 421.330 & 73.389090 & 99.29238 & 9.020845 & 8.458519 & ... & 1 & 3 & 0.8619 & 0.8619 & 0.3333 & 0.0000 & 4.4417 & 30.6103 & 18.8192 & 1.38 \\\\\n", "\t 15.27 & 1 & 0 & 304.65160 & 12 & 357.566 & 98.598770 & 72.39125 & 0.000000 & 0.000000 & ... & 1 & 1 & 0.9339 & 0.9339 & 1.0000 & 0.0000 & 6.7721 & 0.0000 & 0.0000 & 0.75 \\\\\n", "\t 32.78 & 1 & 0 & 252.95690 & 6 & 251.350 & 85.558800 & 97.58976 & 7.411346 & 0.000000 & ... & 0 & 3 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 4.3804 & 23.1112 & 3.9461 & 0.88 \\\\\n", "\t 64.16 & 0 & 0 & 280.43800 & 9 & 412.509 & 149.284300 & 95.57485 & 17.479360 & 6.699551 & ... & 0 & 5 & 0.0000 & 0.0000 & 0.0000 & 36.5567 & 5.5680 & 24.2643 & 27.6182 & 0.98 \\\\\n", "\t 26.79 & 1 & 0 & 373.52830 & 12 & 411.614 & 88.091940 & 135.13780 & 52.769300 & 8.458519 & ... & 0 & 3 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 13.6002 & 17.6591 & 0.0000 & 0.83 \\\\\n", "\t 41.46 & 0 & 0 & 185.28620 & 12 & 270.719 & 8.936826 & 56.05296 & 13.192320 & 8.619013 & ... & 1 & 2 & 1.2421 & 1.2421 & 0.5000 & 11.9628 & 5.7656 & 49.6203 & 0.0000 & 0.61 \\\\\n", "\t 83.72 & 0 & 0 & 121.92400 & 11 & 204.237 & 44.546770 & 12.79616 & 11.190560 & 37.047600 & ... & 3 & 3 & 1.4549 & 1.2958 & 1.0000 & 68.9601 & 39.2666 & 0.0000 & 0.0000 & -1.17 \\\\\n", "\t 83.85 & 0 & 0 & 209.53080 & 11 & 357.232 & 129.131900 & 28.02648 & 8.619013 & 19.809580 & ... & 2 & 4 & 1.3271 & 1.1014 & 0.5000 & 25.6341 & 15.4070 & 89.5176 & 0.0000 & -0.67 \\\\\n", "\t 83.85 & 0 & 0 & 179.46220 & 11 & 278.336 & 126.879700 & 32.29187 & 8.619013 & 19.809580 & ... & 2 & 4 & 1.3275 & 1.1016 & 0.5000 & 25.6357 & 15.4070 & 89.5176 & 0.0000 & -0.66 \\\\\n", "\t 83.85 & 0 & 0 & 262.92180 & 17 & 368.461 & 131.856900 & 51.56195 & 8.619013 & 19.809580 & ... & 2 & 4 & 1.3370 & 1.0947 & 0.5000 & 18.8411 & 14.6764 & 78.7703 & 0.0000 & -0.12 \\\\\n", "\t 87.34 & 1 & 0 & 314.91220 & 16 & 415.538 & 115.110900 & 125.39060 & 30.269860 & 19.809580 & ... & 2 & 5 & 1.3375 & 1.0949 & 0.4000 & 0.0000 & 23.3469 & 78.7737 & 7.4357 & -0.73 \\\\\n", "\t 87.34 & 1 & 0 & 221.26590 & 16 & 327.364 & 58.902470 & 123.18210 & 21.650840 & 28.428590 & ... & 2 & 5 & 1.0930 & 0.9701 & 0.4000 & 7.1296 & 20.6095 & 93.0297 & 4.9073 & -0.27 \\\\\n", "\t 87.09 & 1 & 0 & 243.77400 & 17 & 338.391 & 77.856930 & 125.68850 & 13.192320 & 28.428590 & ... & 2 & 5 & 1.1464 & 1.0117 & 0.4000 & 21.4881 & 20.4656 & 89.6514 & 0.0000 & -0.28 \\\\\n", "\t 41.57 & 1 & 0 & 313.18400 & 12 & 353.486 & 60.263260 & 122.30600 & 13.192320 & 8.619013 & ... & 1 & 3 & 1.4080 & 1.4080 & 0.3333 & 0.0000 & 9.4907 & 32.5912 & 15.1333 & -0.24 \\\\\n", "\t 6.48 & 0 & 0 & 286.70850 & 12 & 281.423 & 69.415820 & 127.91590 & 0.000000 & 0.000000 & ... & 0 & 1 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 9.6105 & 0.0000 & 0.0000 & 1.17 \\\\\n", "\t 9.72 & 0 & 0 & 357.27420 & 12 & 409.520 & 47.324380 & 137.34640 & 52.769300 & 0.000000 & ... & 0 & 2 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 13.6000 & 0.0000 & 0.0000 & 1.38 \\\\\n", "\t 38.77 & 0 & 0 & 317.15150 & 12 & 380.508 & 114.468900 & 107.42700 & 30.109360 & 8.458519 & ... & 0 & 4 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 2.9591 & 27.6067 & 38.2986 & 0.89 \\\\\n", "\t 77.05 & 0 & 0 & 223.75060 & 16 & 357.801 & 65.892550 & 54.64664 & 32.201860 & 12.949530 & ... & 0 & 5 & 0.0000 & 0.0000 & 0.0000 & 59.4528 & 1.8808 & 21.9324 & 13.1949 & -0.30 \\\\\n", "\t 32.78 & 1 & 0 & 252.95690 & 6 & 251.350 & 85.558800 & 97.58976 & 7.411346 & 0.000000 & ... & 0 & 3 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 4.3804 & 23.1112 & 3.9461 & 0.88 \\\\\n", "\t 166.75 & 1 & 0 & 450.76860 & 16 & 671.863 & 117.544500 & 108.51610 & 32.208150 & 46.241020 & ... & 6 & 7 & 1.5931 & 1.3557 & 0.8571 & 8.2330 & 26.0738 & 62.2338 & 14.6267 & 0.08 \\\\\n", "\t 97.28 & 0 & 0 & 221.54210 & 16 & 373.800 & 61.627160 & 54.64664 & 32.201860 & 0.000000 & ... & 1 & 6 & 0.8415 & 0.8415 & 0.1667 & 52.4538 & 1.8808 & 21.9324 & 40.5716 & -1.34 \\\\\n", "\t 21.26 & 1 & 0 & 194.19430 & 12 & 272.755 & 13.050520 & 90.22093 & 0.000000 & 0.000000 & ... & 1 & 2 & 0.9466 & 0.9466 & 0.5000 & 0.0000 & 19.2509 & 0.0000 & 11.8204 & 0.39 \\\\\n", "\t 41.49 & 1 & 0 & 205.30960 & 12 & 282.363 & 36.502170 & 90.22093 & 0.000000 & 0.000000 & ... & 2 & 3 & 0.9466 & 0.9014 & 0.6667 & 0.0000 & 15.1032 & 0.0000 & 26.5173 & 0.52 \\\\\n", "\t ... & ... & ... & ... & ... & ... & ... & ... & ... & ... & & ... & ... & ... & ... & ... & ... & ... & ... & ... & ...\\\\\n", "\t 36.42 & 1 & 0 & 186.29640 & 6 & 310.002 & 28.636860 & 25.59232 & 9.039493 & 17.238030 & ... & 2 & 1 & 1.4039 & 1.3534 & 2.0000 & 11.3976 & 8.5492 & 0.0000 & 0.0000 & 0.41 \\\\\n", "\t 57.53 & 0 & 0 & 65.44252 & 6 & 136.106 & 0.000000 & 31.77004 & 0.000000 & 0.000000 & ... & 2 & 3 & 0.9224 & 0.8645 & 0.6667 & 0.0000 & 0.0000 & 35.8361 & 50.1493 & -1.10 \\\\\n", "\t 135.00 & 1 & 0 & 171.86440 & 5 & 314.442 & 78.004730 & 21.64231 & 8.530772 & 94.244530 & ... & 6 & 4 & 1.5791 & 1.3176 & 1.5000 & 52.3030 & 53.6823 & 0.0000 & 0.0000 & -0.82 \\\\\n", "\t 93.03 & 0 & 0 & 124.66460 & 5 & 236.231 & 17.061540 & 58.15469 & 50.354200 & 15.318560 & ... & 2 & 5 & 1.0009 & 0.9323 & 0.4000 & 57.1157 & 7.4561 & 51.0053 & 42.9693 & -1.30 \\\\\n", "\t 92.79 & 1 & 0 & 277.14990 & 12 & 380.472 & 142.532700 & 55.75508 & 4.265386 & 33.983940 & ... & 2 & 5 & 1.2536 & 1.2298 & 0.4000 & 53.4199 & 17.3810 & 32.0536 & 9.3733 & -2.00 \\\\\n", "\t 100.81 & 0 & 0 & 102.98770 & 11 & 234.307 & 23.139060 & 28.02648 & 17.238030 & 39.023660 & ... & 6 & 2 & 1.5820 & 1.4121 & 3.0000 & 30.8766 & 61.9793 & 0.0000 & 0.0000 & -1.15 \\\\\n", "\t 135.00 & 1 & 0 & 161.67770 & 11 & 316.393 & 76.984160 & 28.02648 & 0.000000 & 81.052210 & ... & 6 & 4 & 1.5799 & 1.3119 & 1.5000 & 50.4879 & 50.7555 & 0.0000 & 0.0000 & -1.54 \\\\\n", "\t 103.89 & 1 & 0 & 132.39610 & 11 & 276.344 & 54.682890 & 28.02648 & 0.000000 & 47.642680 & ... & 5 & 3 & 1.5804 & 1.3458 & 1.6667 & 31.4675 & 42.9190 & 30.2214 & 0.0000 & -1.57 \\\\\n", "\t 87.34 & 1 & 0 & 231.45270 & 10 & 325.413 & 110.133800 & 106.12050 & 30.269860 & 19.809580 & ... & 2 & 5 & 1.3281 & 1.1018 & 0.4000 & 6.7970 & 25.3091 & 89.5176 & 14.4805 & -1.12 \\\\\n", "\t 90.37 & 0 & 0 & 111.19150 & 0 & 211.221 & 33.807460 & 45.44854 & 20.586500 & 17.238030 & ... & 3 & 4 & 1.3981 & 1.2166 & 0.7500 & 21.9193 & 26.3906 & 24.3632 & 41.6460 & -0.72 \\\\\n", "\t 41.93 & 0 & 0 & 214.95060 & 6 & 300.378 & 63.727210 & 100.41180 & 29.872860 & 0.000000 & ... & 1 & 4 & 0.8429 & 0.8429 & 0.2500 & 0.0000 & 7.7974 & 0.0000 & 41.5589 & 0.54 \\\\\n", "\t 75.27 & 0 & 0 & 153.66790 & 0 & 238.287 & 55.450020 & 12.79616 & 0.000000 & 17.238030 & ... & 2 & 3 & 1.3622 & 1.3576 & 0.6667 & 0.0000 & 7.6330 & 107.6448 & 0.0000 & 0.20 \\\\\n", "\t 58.20 & 0 & 0 & 137.85940 & 0 & 242.343 & 68.246180 & 13.16662 & 31.384510 & 17.238030 & ... & 2 & 2 & 1.1802 & 1.1790 & 1.0000 & 0.0000 & 5.3774 & 61.1740 & 0.0000 & -0.18 \\\\\n", "\t 12.03 & 1 & 0 & 187.21860 & 12 & 222.311 & 36.653860 & 34.12309 & 7.411346 & 0.000000 & ... & 1 & 1 & 0.8369 & 0.8369 & 1.0000 & 0.0000 & 13.3151 & 0.0000 & 0.0000 & 1.11 \\\\\n", "\t 41.57 & 1 & 0 & 261.34140 & 6 & 291.415 & 89.598560 & 100.97910 & 13.192320 & 8.619013 & ... & 1 & 3 & 1.4219 & 1.4219 & 0.3333 & 0.0000 & 9.4089 & 40.0660 & 15.1333 & -0.46 \\\\\n", "\t 64.43 & 0 & 0 & 201.01990 & 11 & 303.293 & 48.831010 & 73.60896 & 34.523160 & 6.699551 & ... & 0 & 4 & 0.0000 & 0.0000 & 0.0000 & 26.6710 & 1.4254 & 51.6790 & 7.2770 & -0.29 \\\\\n", "\t 12.03 & 0 & 0 & 259.91300 & 12 & 307.244 & 32.236780 & 74.93204 & 7.411346 & 0.000000 & ... & 1 & 1 & 0.9167 & 0.9167 & 1.0000 & 0.0000 & 5.6529 & 0.0000 & 0.0000 & 1.60 \\\\\n", "\t 72.68 & 0 & 0 & 92.58944 & 5 & 180.167 & 72.069690 & 21.23693 & 4.265386 & 26.509130 & ... & 1 & 3 & 1.3242 & 1.3242 & 0.3333 & 22.9136 & 13.9752 & 78.1149 & 0.0000 & -0.30 \\\\\n", "\t 53.01 & 0 & 0 & 333.10930 & 12 & 389.903 & 8.936826 & 142.71500 & 73.372970 & 0.000000 & ... & 1 & 5 & 0.9272 & 0.9272 & 0.2000 & 0.0000 & 2.4561 & 45.5920 & 38.3047 & -2.15 \\\\\n", "\t 87.05 & 1 & 0 & 317.19470 & 11 & 415.562 & 113.613100 & 112.59450 & 25.916230 & 33.983940 & ... & 2 & 5 & 1.2593 & 1.2315 & 0.4000 & 35.3163 & 27.2831 & 32.0536 & 14.4806 & -1.06 \\\\\n", "\t 64.43 & 0 & 0 & 267.14300 & 11 & 418.291 & 79.425320 & 35.81515 & 25.502310 & 6.699551 & ... & 0 & 4 & 0.0000 & 0.0000 & 0.0000 & 29.3531 & 1.5226 & 42.3641 & 4.9821 & -0.09 \\\\\n", "\t 19.37 & 0 & 0 & 239.08210 & 12 & 266.368 & 42.508770 & 129.94240 & 11.190560 & 0.000000 & ... & 0 & 2 & 0.0000 & 0.0000 & 0.0000 & 6.5060 & 10.1542 & 0.0000 & 0.0000 & 0.53 \\\\\n", "\t 12.47 & 1 & 0 & 228.09380 & 12 & 286.782 & 13.050520 & 126.25580 & 0.000000 & 0.000000 & ... & 0 & 2 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 11.1883 & 0.0000 & 11.7987 & 1.03 \\\\\n", "\t 83.56 & 1 & 0 & 303.17710 & 12 & 443.369 & 139.283000 & 23.53547 & 4.265386 & 33.983940 & ... & 2 & 4 & 1.2573 & 1.2312 & 0.5000 & 53.4258 & 17.3810 & 32.0536 & 0.0000 & -2.00 \\\\\n", "\t 81.65 & 0 & 0 & 231.25410 & 16 & 306.276 & 14.463440 & 56.24235 & 120.050900 & 0.000000 & ... & 1 & 5 & 0.8783 & 0.8783 & 0.2000 & 105.2087 & 3.2233 & 0.0000 & 11.1725 & -0.22 \\\\\n", "\t 32.70 & 1 & 0 & 233.69200 & 6 & 250.362 & 51.282920 & 109.50990 & 13.192320 & 0.000000 & ... & 1 & 3 & 0.8717 & 0.8717 & 0.3333 & 0.0000 & 3.1150 & 0.0000 & 49.6928 & -0.02 \\\\\n", "\t 3.24 & 0 & 0 & 343.24290 & 10 & 292.446 & 40.597020 & 104.67720 & 13.192320 & 0.000000 & ... & 0 & 1 & 0.0000 & 0.0000 & 0.0000 & 0.0000 & 4.6658 & 0.0000 & 0.0000 & 0.08 \\\\\n", "\t 32.34 & 1 & 0 & 234.79200 & 6 & 261.389 & 75.116270 & 86.66676 & 0.000000 & 8.619013 & ... & 1 & 2 & 1.2276 & 1.2276 & 0.5000 & 0.0000 & 16.1765 & 54.3586 & 0.0000 & 0.25 \\\\\n", "\t 37.30 & 0 & 0 & 124.25940 & 0 & 143.206 & 63.980790 & 14.70850 & 0.000000 & 0.000000 & ... & 1 & 2 & 0.9082 & 0.9082 & 0.5000 & 0.0000 & 0.0000 & 30.1014 & 15.9446 & -0.84 \\\\\n", "\t 64.43 & 0 & 0 & 224.75310 & 10 & 319.385 & 74.423320 & 43.65297 & 29.686910 & 6.699551 & ... & 0 & 4 & 0.0000 & 0.0000 & 0.0000 & 26.6654 & 2.0261 & 40.4559 & 4.4697 & -0.25 \\\\\n", "\\end{tabular}\n" ], "text/markdown": [ "\n", "| tpsa | nbasic | negative | vsa_hyd | a_aro | weight | peoe_vsa.0 | peoe_vsa.1 | peoe_vsa.2 | peoe_vsa.3 | ... | ctdh | ctaa | mchg | achg | rdta | n_sp2 | n_sp3 | o_sp2 | o_sp3 | logBBB |\n", "|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|\n", "| 12.03 | 1 | 0 | 167.06700 | 0 | 156.293 | 76.947490 | 43.44619 | 0.000000 | 0.000000 | ... | 1 | 1 | 0.9241 | 0.9241 | 1.0000 | 0.0000 | 6.0255 | 0.0000 | 0.0000 | 1.08 |\n", "| 49.33 | 0 | 0 | 92.64243 | 6 | 151.165 | 38.243390 | 25.52006 | 0.000000 | 8.619013 | ... | 2 | 2 | 1.2685 | 1.0420 | 1.0000 | 0.0000 | 6.5681 | 32.0102 | 33.6135 | -0.40 |\n", "| 50.53 | 1 | 0 | 295.16700 | 15 | 366.485 | 58.054730 | 124.74020 | 21.650840 | 8.619013 | ... | 1 | 4 | 1.2562 | 1.2562 | 0.2500 | 26.9733 | 10.8567 | 0.0000 | 27.5451 | 0.22 |\n", "| 37.39 | 0 | 0 | 319.11220 | 15 | 382.552 | 62.239330 | 124.74020 | 13.192320 | 21.785640 | ... | 1 | 3 | 1.1962 | 1.1962 | 0.3333 | 21.7065 | 11.0017 | 0.0000 | 15.1316 | 0.14 |\n", "| 37.39 | 1 | 0 | 299.65800 | 12 | 326.464 | 74.800640 | 118.04060 | 33.001900 | 0.000000 | ... | 1 | 3 | 1.2934 | 1.2934 | 0.3333 | 24.2061 | 10.8109 | 0.0000 | 15.1333 | 0.69 |\n", "| 37.39 | 1 | 0 | 289.77770 | 11 | 332.492 | 74.800640 | 109.50990 | 13.192320 | 21.785640 | ... | 1 | 3 | 1.2021 | 1.2021 | 0.3333 | 25.5529 | 11.1218 | 0.0000 | 15.1333 | 0.44 |\n", "| 52.57 | 1 | 0 | 218.98350 | 6 | 277.388 | 68.416720 | 97.55945 | 0.000000 | 8.619013 | ... | 2 | 3 | 1.2173 | 1.0155 | 0.6667 | 0.0000 | 11.1189 | 54.3645 | 29.7291 | -0.43 |\n", "| 40.54 | 1 | 0 | 321.82410 | 12 | 421.330 | 73.389090 | 99.29238 | 9.020845 | 8.458519 | ... | 1 | 3 | 0.8619 | 0.8619 | 0.3333 | 0.0000 | 4.4417 | 30.6103 | 18.8192 | 1.38 |\n", "| 15.27 | 1 | 0 | 304.65160 | 12 | 357.566 | 98.598770 | 72.39125 | 0.000000 | 0.000000 | ... | 1 | 1 | 0.9339 | 0.9339 | 1.0000 | 0.0000 | 6.7721 | 0.0000 | 0.0000 | 0.75 |\n", "| 32.78 | 1 | 0 | 252.95690 | 6 | 251.350 | 85.558800 | 97.58976 | 7.411346 | 0.000000 | ... | 0 | 3 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 4.3804 | 23.1112 | 3.9461 | 0.88 |\n", "| 64.16 | 0 | 0 | 280.43800 | 9 | 412.509 | 149.284300 | 95.57485 | 17.479360 | 6.699551 | ... | 0 | 5 | 0.0000 | 0.0000 | 0.0000 | 36.5567 | 5.5680 | 24.2643 | 27.6182 | 0.98 |\n", "| 26.79 | 1 | 0 | 373.52830 | 12 | 411.614 | 88.091940 | 135.13780 | 52.769300 | 8.458519 | ... | 0 | 3 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 13.6002 | 17.6591 | 0.0000 | 0.83 |\n", "| 41.46 | 0 | 0 | 185.28620 | 12 | 270.719 | 8.936826 | 56.05296 | 13.192320 | 8.619013 | ... | 1 | 2 | 1.2421 | 1.2421 | 0.5000 | 11.9628 | 5.7656 | 49.6203 | 0.0000 | 0.61 |\n", "| 83.72 | 0 | 0 | 121.92400 | 11 | 204.237 | 44.546770 | 12.79616 | 11.190560 | 37.047600 | ... | 3 | 3 | 1.4549 | 1.2958 | 1.0000 | 68.9601 | 39.2666 | 0.0000 | 0.0000 | -1.17 |\n", "| 83.85 | 0 | 0 | 209.53080 | 11 | 357.232 | 129.131900 | 28.02648 | 8.619013 | 19.809580 | ... | 2 | 4 | 1.3271 | 1.1014 | 0.5000 | 25.6341 | 15.4070 | 89.5176 | 0.0000 | -0.67 |\n", "| 83.85 | 0 | 0 | 179.46220 | 11 | 278.336 | 126.879700 | 32.29187 | 8.619013 | 19.809580 | ... | 2 | 4 | 1.3275 | 1.1016 | 0.5000 | 25.6357 | 15.4070 | 89.5176 | 0.0000 | -0.66 |\n", "| 83.85 | 0 | 0 | 262.92180 | 17 | 368.461 | 131.856900 | 51.56195 | 8.619013 | 19.809580 | ... | 2 | 4 | 1.3370 | 1.0947 | 0.5000 | 18.8411 | 14.6764 | 78.7703 | 0.0000 | -0.12 |\n", "| 87.34 | 1 | 0 | 314.91220 | 16 | 415.538 | 115.110900 | 125.39060 | 30.269860 | 19.809580 | ... | 2 | 5 | 1.3375 | 1.0949 | 0.4000 | 0.0000 | 23.3469 | 78.7737 | 7.4357 | -0.73 |\n", "| 87.34 | 1 | 0 | 221.26590 | 16 | 327.364 | 58.902470 | 123.18210 | 21.650840 | 28.428590 | ... | 2 | 5 | 1.0930 | 0.9701 | 0.4000 | 7.1296 | 20.6095 | 93.0297 | 4.9073 | -0.27 |\n", "| 87.09 | 1 | 0 | 243.77400 | 17 | 338.391 | 77.856930 | 125.68850 | 13.192320 | 28.428590 | ... | 2 | 5 | 1.1464 | 1.0117 | 0.4000 | 21.4881 | 20.4656 | 89.6514 | 0.0000 | -0.28 |\n", "| 41.57 | 1 | 0 | 313.18400 | 12 | 353.486 | 60.263260 | 122.30600 | 13.192320 | 8.619013 | ... | 1 | 3 | 1.4080 | 1.4080 | 0.3333 | 0.0000 | 9.4907 | 32.5912 | 15.1333 | -0.24 |\n", "| 6.48 | 0 | 0 | 286.70850 | 12 | 281.423 | 69.415820 | 127.91590 | 0.000000 | 0.000000 | ... | 0 | 1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 9.6105 | 0.0000 | 0.0000 | 1.17 |\n", "| 9.72 | 0 | 0 | 357.27420 | 12 | 409.520 | 47.324380 | 137.34640 | 52.769300 | 0.000000 | ... | 0 | 2 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 13.6000 | 0.0000 | 0.0000 | 1.38 |\n", "| 38.77 | 0 | 0 | 317.15150 | 12 | 380.508 | 114.468900 | 107.42700 | 30.109360 | 8.458519 | ... | 0 | 4 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 2.9591 | 27.6067 | 38.2986 | 0.89 |\n", "| 77.05 | 0 | 0 | 223.75060 | 16 | 357.801 | 65.892550 | 54.64664 | 32.201860 | 12.949530 | ... | 0 | 5 | 0.0000 | 0.0000 | 0.0000 | 59.4528 | 1.8808 | 21.9324 | 13.1949 | -0.30 |\n", "| 32.78 | 1 | 0 | 252.95690 | 6 | 251.350 | 85.558800 | 97.58976 | 7.411346 | 0.000000 | ... | 0 | 3 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 4.3804 | 23.1112 | 3.9461 | 0.88 |\n", "| 166.75 | 1 | 0 | 450.76860 | 16 | 671.863 | 117.544500 | 108.51610 | 32.208150 | 46.241020 | ... | 6 | 7 | 1.5931 | 1.3557 | 0.8571 | 8.2330 | 26.0738 | 62.2338 | 14.6267 | 0.08 |\n", "| 97.28 | 0 | 0 | 221.54210 | 16 | 373.800 | 61.627160 | 54.64664 | 32.201860 | 0.000000 | ... | 1 | 6 | 0.8415 | 0.8415 | 0.1667 | 52.4538 | 1.8808 | 21.9324 | 40.5716 | -1.34 |\n", "| 21.26 | 1 | 0 | 194.19430 | 12 | 272.755 | 13.050520 | 90.22093 | 0.000000 | 0.000000 | ... | 1 | 2 | 0.9466 | 0.9466 | 0.5000 | 0.0000 | 19.2509 | 0.0000 | 11.8204 | 0.39 |\n", "| 41.49 | 1 | 0 | 205.30960 | 12 | 282.363 | 36.502170 | 90.22093 | 0.000000 | 0.000000 | ... | 2 | 3 | 0.9466 | 0.9014 | 0.6667 | 0.0000 | 15.1032 | 0.0000 | 26.5173 | 0.52 |\n", "| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |\n", "| 36.42 | 1 | 0 | 186.29640 | 6 | 310.002 | 28.636860 | 25.59232 | 9.039493 | 17.238030 | ... | 2 | 1 | 1.4039 | 1.3534 | 2.0000 | 11.3976 | 8.5492 | 0.0000 | 0.0000 | 0.41 |\n", "| 57.53 | 0 | 0 | 65.44252 | 6 | 136.106 | 0.000000 | 31.77004 | 0.000000 | 0.000000 | ... | 2 | 3 | 0.9224 | 0.8645 | 0.6667 | 0.0000 | 0.0000 | 35.8361 | 50.1493 | -1.10 |\n", "| 135.00 | 1 | 0 | 171.86440 | 5 | 314.442 | 78.004730 | 21.64231 | 8.530772 | 94.244530 | ... | 6 | 4 | 1.5791 | 1.3176 | 1.5000 | 52.3030 | 53.6823 | 0.0000 | 0.0000 | -0.82 |\n", "| 93.03 | 0 | 0 | 124.66460 | 5 | 236.231 | 17.061540 | 58.15469 | 50.354200 | 15.318560 | ... | 2 | 5 | 1.0009 | 0.9323 | 0.4000 | 57.1157 | 7.4561 | 51.0053 | 42.9693 | -1.30 |\n", "| 92.79 | 1 | 0 | 277.14990 | 12 | 380.472 | 142.532700 | 55.75508 | 4.265386 | 33.983940 | ... | 2 | 5 | 1.2536 | 1.2298 | 0.4000 | 53.4199 | 17.3810 | 32.0536 | 9.3733 | -2.00 |\n", "| 100.81 | 0 | 0 | 102.98770 | 11 | 234.307 | 23.139060 | 28.02648 | 17.238030 | 39.023660 | ... | 6 | 2 | 1.5820 | 1.4121 | 3.0000 | 30.8766 | 61.9793 | 0.0000 | 0.0000 | -1.15 |\n", "| 135.00 | 1 | 0 | 161.67770 | 11 | 316.393 | 76.984160 | 28.02648 | 0.000000 | 81.052210 | ... | 6 | 4 | 1.5799 | 1.3119 | 1.5000 | 50.4879 | 50.7555 | 0.0000 | 0.0000 | -1.54 |\n", "| 103.89 | 1 | 0 | 132.39610 | 11 | 276.344 | 54.682890 | 28.02648 | 0.000000 | 47.642680 | ... | 5 | 3 | 1.5804 | 1.3458 | 1.6667 | 31.4675 | 42.9190 | 30.2214 | 0.0000 | -1.57 |\n", "| 87.34 | 1 | 0 | 231.45270 | 10 | 325.413 | 110.133800 | 106.12050 | 30.269860 | 19.809580 | ... | 2 | 5 | 1.3281 | 1.1018 | 0.4000 | 6.7970 | 25.3091 | 89.5176 | 14.4805 | -1.12 |\n", "| 90.37 | 0 | 0 | 111.19150 | 0 | 211.221 | 33.807460 | 45.44854 | 20.586500 | 17.238030 | ... | 3 | 4 | 1.3981 | 1.2166 | 0.7500 | 21.9193 | 26.3906 | 24.3632 | 41.6460 | -0.72 |\n", "| 41.93 | 0 | 0 | 214.95060 | 6 | 300.378 | 63.727210 | 100.41180 | 29.872860 | 0.000000 | ... | 1 | 4 | 0.8429 | 0.8429 | 0.2500 | 0.0000 | 7.7974 | 0.0000 | 41.5589 | 0.54 |\n", "| 75.27 | 0 | 0 | 153.66790 | 0 | 238.287 | 55.450020 | 12.79616 | 0.000000 | 17.238030 | ... | 2 | 3 | 1.3622 | 1.3576 | 0.6667 | 0.0000 | 7.6330 | 107.6448 | 0.0000 | 0.20 |\n", "| 58.20 | 0 | 0 | 137.85940 | 0 | 242.343 | 68.246180 | 13.16662 | 31.384510 | 17.238030 | ... | 2 | 2 | 1.1802 | 1.1790 | 1.0000 | 0.0000 | 5.3774 | 61.1740 | 0.0000 | -0.18 |\n", "| 12.03 | 1 | 0 | 187.21860 | 12 | 222.311 | 36.653860 | 34.12309 | 7.411346 | 0.000000 | ... | 1 | 1 | 0.8369 | 0.8369 | 1.0000 | 0.0000 | 13.3151 | 0.0000 | 0.0000 | 1.11 |\n", "| 41.57 | 1 | 0 | 261.34140 | 6 | 291.415 | 89.598560 | 100.97910 | 13.192320 | 8.619013 | ... | 1 | 3 | 1.4219 | 1.4219 | 0.3333 | 0.0000 | 9.4089 | 40.0660 | 15.1333 | -0.46 |\n", "| 64.43 | 0 | 0 | 201.01990 | 11 | 303.293 | 48.831010 | 73.60896 | 34.523160 | 6.699551 | ... | 0 | 4 | 0.0000 | 0.0000 | 0.0000 | 26.6710 | 1.4254 | 51.6790 | 7.2770 | -0.29 |\n", "| 12.03 | 0 | 0 | 259.91300 | 12 | 307.244 | 32.236780 | 74.93204 | 7.411346 | 0.000000 | ... | 1 | 1 | 0.9167 | 0.9167 | 1.0000 | 0.0000 | 5.6529 | 0.0000 | 0.0000 | 1.60 |\n", "| 72.68 | 0 | 0 | 92.58944 | 5 | 180.167 | 72.069690 | 21.23693 | 4.265386 | 26.509130 | ... | 1 | 3 | 1.3242 | 1.3242 | 0.3333 | 22.9136 | 13.9752 | 78.1149 | 0.0000 | -0.30 |\n", "| 53.01 | 0 | 0 | 333.10930 | 12 | 389.903 | 8.936826 | 142.71500 | 73.372970 | 0.000000 | ... | 1 | 5 | 0.9272 | 0.9272 | 0.2000 | 0.0000 | 2.4561 | 45.5920 | 38.3047 | -2.15 |\n", "| 87.05 | 1 | 0 | 317.19470 | 11 | 415.562 | 113.613100 | 112.59450 | 25.916230 | 33.983940 | ... | 2 | 5 | 1.2593 | 1.2315 | 0.4000 | 35.3163 | 27.2831 | 32.0536 | 14.4806 | -1.06 |\n", "| 64.43 | 0 | 0 | 267.14300 | 11 | 418.291 | 79.425320 | 35.81515 | 25.502310 | 6.699551 | ... | 0 | 4 | 0.0000 | 0.0000 | 0.0000 | 29.3531 | 1.5226 | 42.3641 | 4.9821 | -0.09 |\n", "| 19.37 | 0 | 0 | 239.08210 | 12 | 266.368 | 42.508770 | 129.94240 | 11.190560 | 0.000000 | ... | 0 | 2 | 0.0000 | 0.0000 | 0.0000 | 6.5060 | 10.1542 | 0.0000 | 0.0000 | 0.53 |\n", "| 12.47 | 1 | 0 | 228.09380 | 12 | 286.782 | 13.050520 | 126.25580 | 0.000000 | 0.000000 | ... | 0 | 2 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 11.1883 | 0.0000 | 11.7987 | 1.03 |\n", "| 83.56 | 1 | 0 | 303.17710 | 12 | 443.369 | 139.283000 | 23.53547 | 4.265386 | 33.983940 | ... | 2 | 4 | 1.2573 | 1.2312 | 0.5000 | 53.4258 | 17.3810 | 32.0536 | 0.0000 | -2.00 |\n", "| 81.65 | 0 | 0 | 231.25410 | 16 | 306.276 | 14.463440 | 56.24235 | 120.050900 | 0.000000 | ... | 1 | 5 | 0.8783 | 0.8783 | 0.2000 | 105.2087 | 3.2233 | 0.0000 | 11.1725 | -0.22 |\n", "| 32.70 | 1 | 0 | 233.69200 | 6 | 250.362 | 51.282920 | 109.50990 | 13.192320 | 0.000000 | ... | 1 | 3 | 0.8717 | 0.8717 | 0.3333 | 0.0000 | 3.1150 | 0.0000 | 49.6928 | -0.02 |\n", "| 3.24 | 0 | 0 | 343.24290 | 10 | 292.446 | 40.597020 | 104.67720 | 13.192320 | 0.000000 | ... | 0 | 1 | 0.0000 | 0.0000 | 0.0000 | 0.0000 | 4.6658 | 0.0000 | 0.0000 | 0.08 |\n", "| 32.34 | 1 | 0 | 234.79200 | 6 | 261.389 | 75.116270 | 86.66676 | 0.000000 | 8.619013 | ... | 1 | 2 | 1.2276 | 1.2276 | 0.5000 | 0.0000 | 16.1765 | 54.3586 | 0.0000 | 0.25 |\n", "| 37.30 | 0 | 0 | 124.25940 | 0 | 143.206 | 63.980790 | 14.70850 | 0.000000 | 0.000000 | ... | 1 | 2 | 0.9082 | 0.9082 | 0.5000 | 0.0000 | 0.0000 | 30.1014 | 15.9446 | -0.84 |\n", "| 64.43 | 0 | 0 | 224.75310 | 10 | 319.385 | 74.423320 | 43.65297 | 29.686910 | 6.699551 | ... | 0 | 4 | 0.0000 | 0.0000 | 0.0000 | 26.6654 | 2.0261 | 40.4559 | 4.4697 | -0.25 |\n", "\n" ], "text/plain": [ " tpsa nbasic negative vsa_hyd a_aro weight peoe_vsa.0 peoe_vsa.1\n", "1 12.03 1 0 167.06700 0 156.293 76.947490 43.44619 \n", "2 49.33 0 0 92.64243 6 151.165 38.243390 25.52006 \n", "3 50.53 1 0 295.16700 15 366.485 58.054730 124.74020 \n", "4 37.39 0 0 319.11220 15 382.552 62.239330 124.74020 \n", "5 37.39 1 0 299.65800 12 326.464 74.800640 118.04060 \n", "6 37.39 1 0 289.77770 11 332.492 74.800640 109.50990 \n", "7 52.57 1 0 218.98350 6 277.388 68.416720 97.55945 \n", "8 40.54 1 0 321.82410 12 421.330 73.389090 99.29238 \n", "9 15.27 1 0 304.65160 12 357.566 98.598770 72.39125 \n", "10 32.78 1 0 252.95690 6 251.350 85.558800 97.58976 \n", "11 64.16 0 0 280.43800 9 412.509 149.284300 95.57485 \n", "12 26.79 1 0 373.52830 12 411.614 88.091940 135.13780 \n", "13 41.46 0 0 185.28620 12 270.719 8.936826 56.05296 \n", "14 83.72 0 0 121.92400 11 204.237 44.546770 12.79616 \n", "15 83.85 0 0 209.53080 11 357.232 129.131900 28.02648 \n", "16 83.85 0 0 179.46220 11 278.336 126.879700 32.29187 \n", "17 83.85 0 0 262.92180 17 368.461 131.856900 51.56195 \n", "18 87.34 1 0 314.91220 16 415.538 115.110900 125.39060 \n", "19 87.34 1 0 221.26590 16 327.364 58.902470 123.18210 \n", "20 87.09 1 0 243.77400 17 338.391 77.856930 125.68850 \n", "21 41.57 1 0 313.18400 12 353.486 60.263260 122.30600 \n", "22 6.48 0 0 286.70850 12 281.423 69.415820 127.91590 \n", "23 9.72 0 0 357.27420 12 409.520 47.324380 137.34640 \n", "24 38.77 0 0 317.15150 12 380.508 114.468900 107.42700 \n", "25 77.05 0 0 223.75060 16 357.801 65.892550 54.64664 \n", "26 32.78 1 0 252.95690 6 251.350 85.558800 97.58976 \n", "27 166.75 1 0 450.76860 16 671.863 117.544500 108.51610 \n", "28 97.28 0 0 221.54210 16 373.800 61.627160 54.64664 \n", "29 21.26 1 0 194.19430 12 272.755 13.050520 90.22093 \n", "30 41.49 1 0 205.30960 12 282.363 36.502170 90.22093 \n", "... ... ... ... ... ... ... ... ... \n", "180 36.42 1 0 186.29640 6 310.002 28.636860 25.59232 \n", "181 57.53 0 0 65.44252 6 136.106 0.000000 31.77004 \n", "182 135.00 1 0 171.86440 5 314.442 78.004730 21.64231 \n", "183 93.03 0 0 124.66460 5 236.231 17.061540 58.15469 \n", "184 92.79 1 0 277.14990 12 380.472 142.532700 55.75508 \n", "185 100.81 0 0 102.98770 11 234.307 23.139060 28.02648 \n", "186 135.00 1 0 161.67770 11 316.393 76.984160 28.02648 \n", "187 103.89 1 0 132.39610 11 276.344 54.682890 28.02648 \n", "188 87.34 1 0 231.45270 10 325.413 110.133800 106.12050 \n", "189 90.37 0 0 111.19150 0 211.221 33.807460 45.44854 \n", "190 41.93 0 0 214.95060 6 300.378 63.727210 100.41180 \n", "191 75.27 0 0 153.66790 0 238.287 55.450020 12.79616 \n", "192 58.20 0 0 137.85940 0 242.343 68.246180 13.16662 \n", "193 12.03 1 0 187.21860 12 222.311 36.653860 34.12309 \n", "194 41.57 1 0 261.34140 6 291.415 89.598560 100.97910 \n", "195 64.43 0 0 201.01990 11 303.293 48.831010 73.60896 \n", "196 12.03 0 0 259.91300 12 307.244 32.236780 74.93204 \n", "197 72.68 0 0 92.58944 5 180.167 72.069690 21.23693 \n", "198 53.01 0 0 333.10930 12 389.903 8.936826 142.71500 \n", "199 87.05 1 0 317.19470 11 415.562 113.613100 112.59450 \n", "200 64.43 0 0 267.14300 11 418.291 79.425320 35.81515 \n", "201 19.37 0 0 239.08210 12 266.368 42.508770 129.94240 \n", "202 12.47 1 0 228.09380 12 286.782 13.050520 126.25580 \n", "203 83.56 1 0 303.17710 12 443.369 139.283000 23.53547 \n", "204 81.65 0 0 231.25410 16 306.276 14.463440 56.24235 \n", "205 32.70 1 0 233.69200 6 250.362 51.282920 109.50990 \n", "206 3.24 0 0 343.24290 10 292.446 40.597020 104.67720 \n", "207 32.34 1 0 234.79200 6 261.389 75.116270 86.66676 \n", "208 37.30 0 0 124.25940 0 143.206 63.980790 14.70850 \n", "209 64.43 0 0 224.75310 10 319.385 74.423320 43.65297 \n", " peoe_vsa.2 peoe_vsa.3 ... ctdh ctaa mchg achg rdta n_sp2 n_sp3 \n", "1 0.000000 0.000000 ... 1 1 0.9241 0.9241 1.0000 0.0000 6.0255\n", "2 0.000000 8.619013 ... 2 2 1.2685 1.0420 1.0000 0.0000 6.5681\n", "3 21.650840 8.619013 ... 1 4 1.2562 1.2562 0.2500 26.9733 10.8567\n", "4 13.192320 21.785640 ... 1 3 1.1962 1.1962 0.3333 21.7065 11.0017\n", "5 33.001900 0.000000 ... 1 3 1.2934 1.2934 0.3333 24.2061 10.8109\n", "6 13.192320 21.785640 ... 1 3 1.2021 1.2021 0.3333 25.5529 11.1218\n", "7 0.000000 8.619013 ... 2 3 1.2173 1.0155 0.6667 0.0000 11.1189\n", "8 9.020845 8.458519 ... 1 3 0.8619 0.8619 0.3333 0.0000 4.4417\n", "9 0.000000 0.000000 ... 1 1 0.9339 0.9339 1.0000 0.0000 6.7721\n", "10 7.411346 0.000000 ... 0 3 0.0000 0.0000 0.0000 0.0000 4.3804\n", "11 17.479360 6.699551 ... 0 5 0.0000 0.0000 0.0000 36.5567 5.5680\n", "12 52.769300 8.458519 ... 0 3 0.0000 0.0000 0.0000 0.0000 13.6002\n", "13 13.192320 8.619013 ... 1 2 1.2421 1.2421 0.5000 11.9628 5.7656\n", "14 11.190560 37.047600 ... 3 3 1.4549 1.2958 1.0000 68.9601 39.2666\n", "15 8.619013 19.809580 ... 2 4 1.3271 1.1014 0.5000 25.6341 15.4070\n", "16 8.619013 19.809580 ... 2 4 1.3275 1.1016 0.5000 25.6357 15.4070\n", "17 8.619013 19.809580 ... 2 4 1.3370 1.0947 0.5000 18.8411 14.6764\n", "18 30.269860 19.809580 ... 2 5 1.3375 1.0949 0.4000 0.0000 23.3469\n", "19 21.650840 28.428590 ... 2 5 1.0930 0.9701 0.4000 7.1296 20.6095\n", "20 13.192320 28.428590 ... 2 5 1.1464 1.0117 0.4000 21.4881 20.4656\n", "21 13.192320 8.619013 ... 1 3 1.4080 1.4080 0.3333 0.0000 9.4907\n", "22 0.000000 0.000000 ... 0 1 0.0000 0.0000 0.0000 0.0000 9.6105\n", "23 52.769300 0.000000 ... 0 2 0.0000 0.0000 0.0000 0.0000 13.6000\n", "24 30.109360 8.458519 ... 0 4 0.0000 0.0000 0.0000 0.0000 2.9591\n", "25 32.201860 12.949530 ... 0 5 0.0000 0.0000 0.0000 59.4528 1.8808\n", "26 7.411346 0.000000 ... 0 3 0.0000 0.0000 0.0000 0.0000 4.3804\n", "27 32.208150 46.241020 ... 6 7 1.5931 1.3557 0.8571 8.2330 26.0738\n", "28 32.201860 0.000000 ... 1 6 0.8415 0.8415 0.1667 52.4538 1.8808\n", "29 0.000000 0.000000 ... 1 2 0.9466 0.9466 0.5000 0.0000 19.2509\n", "30 0.000000 0.000000 ... 2 3 0.9466 0.9014 0.6667 0.0000 15.1032\n", "... ... ... ... ... ... ... ... ... ... \n", "180 9.039493 17.238030 ... 2 1 1.4039 1.3534 2.0000 11.3976 8.5492\n", "181 0.000000 0.000000 ... 2 3 0.9224 0.8645 0.6667 0.0000 0.0000\n", "182 8.530772 94.244530 ... 6 4 1.5791 1.3176 1.5000 52.3030 53.6823\n", "183 50.354200 15.318560 ... 2 5 1.0009 0.9323 0.4000 57.1157 7.4561\n", "184 4.265386 33.983940 ... 2 5 1.2536 1.2298 0.4000 53.4199 17.3810\n", "185 17.238030 39.023660 ... 6 2 1.5820 1.4121 3.0000 30.8766 61.9793\n", "186 0.000000 81.052210 ... 6 4 1.5799 1.3119 1.5000 50.4879 50.7555\n", "187 0.000000 47.642680 ... 5 3 1.5804 1.3458 1.6667 31.4675 42.9190\n", "188 30.269860 19.809580 ... 2 5 1.3281 1.1018 0.4000 6.7970 25.3091\n", "189 20.586500 17.238030 ... 3 4 1.3981 1.2166 0.7500 21.9193 26.3906\n", "190 29.872860 0.000000 ... 1 4 0.8429 0.8429 0.2500 0.0000 7.7974\n", "191 0.000000 17.238030 ... 2 3 1.3622 1.3576 0.6667 0.0000 7.6330\n", "192 31.384510 17.238030 ... 2 2 1.1802 1.1790 1.0000 0.0000 5.3774\n", "193 7.411346 0.000000 ... 1 1 0.8369 0.8369 1.0000 0.0000 13.3151\n", "194 13.192320 8.619013 ... 1 3 1.4219 1.4219 0.3333 0.0000 9.4089\n", "195 34.523160 6.699551 ... 0 4 0.0000 0.0000 0.0000 26.6710 1.4254\n", "196 7.411346 0.000000 ... 1 1 0.9167 0.9167 1.0000 0.0000 5.6529\n", "197 4.265386 26.509130 ... 1 3 1.3242 1.3242 0.3333 22.9136 13.9752\n", "198 73.372970 0.000000 ... 1 5 0.9272 0.9272 0.2000 0.0000 2.4561\n", "199 25.916230 33.983940 ... 2 5 1.2593 1.2315 0.4000 35.3163 27.2831\n", "200 25.502310 6.699551 ... 0 4 0.0000 0.0000 0.0000 29.3531 1.5226\n", "201 11.190560 0.000000 ... 0 2 0.0000 0.0000 0.0000 6.5060 10.1542\n", "202 0.000000 0.000000 ... 0 2 0.0000 0.0000 0.0000 0.0000 11.1883\n", "203 4.265386 33.983940 ... 2 4 1.2573 1.2312 0.5000 53.4258 17.3810\n", "204 120.050900 0.000000 ... 1 5 0.8783 0.8783 0.2000 105.2087 3.2233\n", "205 13.192320 0.000000 ... 1 3 0.8717 0.8717 0.3333 0.0000 3.1150\n", "206 13.192320 0.000000 ... 0 1 0.0000 0.0000 0.0000 0.0000 4.6658\n", "207 0.000000 8.619013 ... 1 2 1.2276 1.2276 0.5000 0.0000 16.1765\n", "208 0.000000 0.000000 ... 1 2 0.9082 0.9082 0.5000 0.0000 0.0000\n", "209 29.686910 6.699551 ... 0 4 0.0000 0.0000 0.0000 26.6654 2.0261\n", " o_sp2 o_sp3 logBBB\n", "1 0.0000 0.0000 1.08 \n", "2 32.0102 33.6135 -0.40 \n", "3 0.0000 27.5451 0.22 \n", "4 0.0000 15.1316 0.14 \n", "5 0.0000 15.1333 0.69 \n", "6 0.0000 15.1333 0.44 \n", "7 54.3645 29.7291 -0.43 \n", "8 30.6103 18.8192 1.38 \n", "9 0.0000 0.0000 0.75 \n", "10 23.1112 3.9461 0.88 \n", "11 24.2643 27.6182 0.98 \n", "12 17.6591 0.0000 0.83 \n", "13 49.6203 0.0000 0.61 \n", "14 0.0000 0.0000 -1.17 \n", "15 89.5176 0.0000 -0.67 \n", "16 89.5176 0.0000 -0.66 \n", "17 78.7703 0.0000 -0.12 \n", "18 78.7737 7.4357 -0.73 \n", "19 93.0297 4.9073 -0.27 \n", "20 89.6514 0.0000 -0.28 \n", "21 32.5912 15.1333 -0.24 \n", "22 0.0000 0.0000 1.17 \n", "23 0.0000 0.0000 1.38 \n", "24 27.6067 38.2986 0.89 \n", "25 21.9324 13.1949 -0.30 \n", "26 23.1112 3.9461 0.88 \n", "27 62.2338 14.6267 0.08 \n", "28 21.9324 40.5716 -1.34 \n", "29 0.0000 11.8204 0.39 \n", "30 0.0000 26.5173 0.52 \n", "... ... ... ... \n", "180 0.0000 0.0000 0.41 \n", "181 35.8361 50.1493 -1.10 \n", "182 0.0000 0.0000 -0.82 \n", "183 51.0053 42.9693 -1.30 \n", "184 32.0536 9.3733 -2.00 \n", "185 0.0000 0.0000 -1.15 \n", "186 0.0000 0.0000 -1.54 \n", "187 30.2214 0.0000 -1.57 \n", "188 89.5176 14.4805 -1.12 \n", "189 24.3632 41.6460 -0.72 \n", "190 0.0000 41.5589 0.54 \n", "191 107.6448 0.0000 0.20 \n", "192 61.1740 0.0000 -0.18 \n", "193 0.0000 0.0000 1.11 \n", "194 40.0660 15.1333 -0.46 \n", "195 51.6790 7.2770 -0.29 \n", "196 0.0000 0.0000 1.60 \n", "197 78.1149 0.0000 -0.30 \n", "198 45.5920 38.3047 -2.15 \n", "199 32.0536 14.4806 -1.06 \n", "200 42.3641 4.9821 -0.09 \n", "201 0.0000 0.0000 0.53 \n", "202 0.0000 11.7987 1.03 \n", "203 32.0536 0.0000 -2.00 \n", "204 0.0000 11.1725 -0.22 \n", "205 0.0000 49.6928 -0.02 \n", "206 0.0000 0.0000 0.08 \n", "207 54.3586 0.0000 0.25 \n", "208 30.1014 15.9446 -0.84 \n", "209 40.4559 4.4697 -0.25 " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "data_correct" ] }, { "cell_type": "code", "execution_count": 30, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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\n" ], "text/latex": [ "\\begin{enumerate*}\n", "\\item 209\n", "\\item 135\n", "\\end{enumerate*}\n" ], "text/markdown": [ "1. 209\n", "2. 135\n", "\n", "\n" ], "text/plain": [ "[1] 209 135" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "dim(data_correct)" ] }, { "cell_type": "code", "execution_count": 31, "metadata": {}, "outputs": [], "source": [ "##What else is important? Check if your dataset has variable/columns name included\n", "data_bad2<-read.csv(\"BBB_raw_data_tabSep.txt\", sep=\"\", header = FALSE)" ] }, { "cell_type": "code", "execution_count": 32, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "\n", "\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\n", "
V1V2V3V4V5V6V7V8V9V10...V126V127V128V129V130V131V132V133V134V135
tpsa nbasic negative vsa_hyd a_aro weight peoe_vsa.0peoe_vsa.1peoe_vsa.2peoe_vsa.3... ctdh ctaa mchg achg rdta n_sp2 n_sp3 o_sp2 o_sp3 logBBB
12.03 1 0 167.067 0 156.293 76.94749 43.44619 0 0 ... 1 1 0.9241 0.9241 1 0 6.0255 0 0 1.08
49.330002 0 0 92.64243 6 151.165 38.24339 25.52006 0 8.619013 ... 2 2 1.2685 1.042 1 0 6.5681 32.010201 33.613499 -0.4
50.529999 1 0 295.167 15 366.485 58.05473 124.7402 21.65084 8.619013 ... 1 4 1.2562 1.2562 0.25 26.973301 10.8567 0 27.545099 0.22
37.389999 0 0 319.1122 15 382.552 62.23933 124.7402 13.19232 21.78564 ... 1 3 1.1962 1.1962 0.3333 21.706499 11.0017 0 15.1316 0.14
37.389999 1 0 299.658 12 326.464 74.80064 118.0406 33.0019 0 ... 1 3 1.2934 1.2934 0.3333 24.2061 10.8109 0 15.1333 0.69
37.389999 1 0 289.7777 11 332.492 74.80064 109.5099 13.19232 21.78564 ... 1 3 1.2021 1.2021 0.3333 25.5529 11.1218 0 15.1333 0.44
52.57 1 0 218.9835 6 277.388 68.41672 97.55945 0 8.619013 ... 2 3 1.2173 1.0155 0.6667 0 11.1189 54.364498 29.729099 -0.43
40.540001 1 0 321.8241 12 421.33 73.38909 99.29238 9.020845 8.458519 ... 1 3 0.8619 0.8619 0.3333 0 4.4417 30.6103 18.819201 1.38
15.27 1 0 304.6516 12 357.566 98.59877 72.39125 0 0 ... 1 1 0.9339 0.9339 1 0 6.7721 0 0 0.75
32.779999 1 0 252.9569 6 251.35 85.5588 97.58976 7.411346 0 ... 0 3 0 0 0 0 4.3804 23.1112 3.9461 0.88
64.160004 0 0 280.438 9 412.509 149.2843 95.57485 17.47936 6.699551 ... 0 5 0 0 0 36.556702 5.568 24.264299 27.6182 0.98
26.790001 1 0 373.5283 12 411.614 88.09194 135.1378 52.7693 8.458519 ... 0 3 0 0 0 0 13.6002 17.6591 0 0.83
41.459999 0 0 185.2862 12 270.719 8.936826 56.05296 13.19232 8.619013 ... 1 2 1.2421 1.2421 0.5 11.9628 5.7656 49.6203 0 0.61
83.720001 0 0 121.924 11 204.237 44.54677 12.79616 11.19056 37.0476 ... 3 3 1.4549 1.2958 1 68.960098 39.266602 0 0 -1.17
83.849998 0 0 209.5308 11 357.232 129.1319 28.02648 8.619013 19.80958 ... 2 4 1.3271 1.1014 0.5 25.6341 15.407 89.517601 0 -0.67
83.849998 0 0 179.4622 11 278.336 126.8797 32.29187 8.619013 19.80958 ... 2 4 1.3275 1.1016 0.5 25.6357 15.407 89.517601 0 -0.66
83.849998 0 0 262.9218 17 368.461 131.8569 51.56195 8.619013 19.80958 ... 2 4 1.337 1.0947 0.5 18.841101 14.6764 78.770302 0 -0.12
87.339996 1 0 314.9122 16 415.538 115.1109 125.3906 30.26986 19.80958 ... 2 5 1.3375 1.0949 0.4 0 23.346901 78.773697 7.4357 -0.73
87.339996 1 0 221.2659 16 327.364 58.90247 123.1821 21.65084 28.42859 ... 2 5 1.093 0.9701 0.4 7.1296 20.609501 93.029701 4.9073 -0.27
87.089996 1 0 243.774 17 338.391 77.85693 125.6885 13.19232 28.42859 ... 2 5 1.1464 1.0117 0.4 21.4881 20.465599 89.651398 0 -0.28
41.57 1 0 313.184 12 353.486 60.26326 122.306 13.19232 8.619013 ... 1 3 1.408 1.408 0.3333 0 9.4907 32.591202 15.1333 -0.24
6.48 0 0 286.7085 12 281.423 69.41582 127.9159 0 0 ... 0 1 0 0 0 0 9.6105 0 0 1.17
9.72 0 0 357.2742 12 409.52 47.32438 137.3464 52.7693 0 ... 0 2 0 0 0 0 13.6 0 0 1.38
38.77 0 0 317.1515 12 380.508 114.4689 107.427 30.10936 8.458519 ... 0 4 0 0 0 0 2.9591 27.606701 38.298599 0.89
77.050003 0 0 223.7506 16 357.801 65.89255 54.64664 32.20186 12.94953 ... 0 5 0 0 0 59.452801 1.8808 21.9324 13.1949 -0.3
32.779999 1 0 252.9569 6 251.35 85.5588 97.58976 7.411346 0 ... 0 3 0 0 0 0 4.3804 23.1112 3.9461 0.88
166.75 1 0 450.7686 16 671.863 117.5445 108.5161 32.20815 46.24102 ... 6 7 1.5931 1.3557 0.8571 8.233 26.073799 62.233799 14.6267 0.08
97.279999 0 0 221.5421 16 373.8 61.62716 54.64664 32.20186 0 ... 1 6 0.8415 0.8415 0.1667 52.4538 1.8808 21.9324 40.571602 -1.34
21.26 1 0 194.1943 12 272.755 13.05052 90.22093 0 0 ... 1 2 0.9466 0.9466 0.5 0 19.2509 0 11.8204 0.39
.............................. ..............................
36.419998 1 0 186.2964 6 310.002 28.63686 25.59232 9.039493 17.23803 ... 2 1 1.4039 1.3534 2 11.3976 8.5492 0 0 0.41
57.529999 0 0 65.44252 6 136.106 0 31.77004 0 0 ... 2 3 0.9224 0.8645 0.6667 0 0 35.836102 50.1493 -1.1
135 1 0 171.8644 5 314.442 78.00473 21.64231 8.530772 94.24453 ... 6 4 1.5791 1.3176 1.5 52.303001 53.682301 0 0 -0.82
93.029999 0 0 124.6646 5 236.231 17.06154 58.15469 50.3542 15.31856 ... 2 5 1.0009 0.9323 0.4 57.1157 7.4561 51.005299 42.969299 -1.3
92.790001 1 0 277.1499 12 380.472 142.5327 55.75508 4.265386 33.98394 ... 2 5 1.2536 1.2298 0.4 53.419899 17.381001 32.0536 9.3733 -2
100.8099980 0 102.9877 11 234.307 23.13906 28.02648 17.23803 39.02366 ... 6 2 1.582 1.4121 3 30.8766 61.979301 0 0 -1.15
135 1 0 161.6777 11 316.393 76.98416 28.02648 0 81.05221 ... 6 4 1.5799 1.3119 1.5 50.4879 50.755501 0 0 -1.54
103.8899991 0 132.3961 11 276.344 54.68289 28.02648 0 47.64268 ... 5 3 1.5804 1.3458 1.6667 31.467501 42.918999 30.221399 0 -1.57
87.339996 1 0 231.4527 10 325.413 110.1338 106.1205 30.26986 19.80958 ... 2 5 1.3281 1.1018 0.4 6.797 25.309099 89.517601 14.4805 -1.12
90.370003 0 0 111.1915 0 211.221 33.80746 45.44854 20.5865 17.23803 ... 3 4 1.3981 1.2166 0.75 21.9193 26.3906 24.363199 41.646 -0.72
41.93 0 0 214.9506 6 300.378 63.72721 100.4118 29.87286 0 ... 1 4 0.8429 0.8429 0.25 0 7.7974 0 41.558899 0.54
75.269997 0 0 153.6679 0 238.287 55.45002 12.79616 0 17.23803 ... 2 3 1.3622 1.3576 0.6667 0 7.633 107.6447980 0.2
58.200001 0 0 137.8594 0 242.343 68.24618 13.16662 31.38451 17.23803 ... 2 2 1.1802 1.179 1 0 5.3774 61.174 0 -0.18
12.03 1 0 187.2186 12 222.311 36.65386 34.12309 7.411346 0 ... 1 1 0.8369 0.8369 1 0 13.3151 0 0 1.11
41.57 1 0 261.3414 6 291.415 89.59856 100.9791 13.19232 8.619013 ... 1 3 1.4219 1.4219 0.3333 0 9.4089 40.066002 15.1333 -0.46
64.43 0 0 201.0199 11 303.293 48.83101 73.60896 34.52316 6.699551 ... 0 4 0 0 0 26.671 1.4254 51.679001 7.277 -0.29
12.03 0 0 259.913 12 307.244 32.23678 74.93204 7.411346 0 ... 1 1 0.9167 0.9167 1 0 5.6529 0 0 1.6
72.68 0 0 92.58944 5 180.167 72.06969 21.23693 4.265386 26.50913 ... 1 3 1.3242 1.3242 0.3333 22.913601 13.9752 78.114899 0 -0.3
53.009998 0 0 333.1093 12 389.903 8.936826 142.715 73.37297 0 ... 1 5 0.9272 0.9272 0.2 0 2.4561 45.591999 38.304699 -2.15
87.050003 1 0 317.1947 11 415.562 113.6131 112.5945 25.91623 33.98394 ... 2 5 1.2593 1.2315 0.4 35.316299 27.2831 32.0536 14.4806 -1.06
64.43 0 0 267.143 11 418.291 79.42532 35.81515 25.50231 6.699551 ... 0 4 0 0 0 29.3531 1.5226 42.364101 4.9821 -0.09
19.370001 0 0 239.0821 12 266.368 42.50877 129.9424 11.19056 0 ... 0 2 0 0 0 6.506 10.1542 0 0 0.53
12.47 1 0 228.0938 12 286.782 13.05052 126.2558 0 0 ... 0 2 0 0 0 0 11.1883 0 11.7987 1.03
83.559998 1 0 303.1771 12 443.369 139.283 23.53547 4.265386 33.98394 ... 2 4 1.2573 1.2312 0.5 53.4258 17.381001 32.0536 0 -2
81.650002 0 0 231.2541 16 306.276 14.46344 56.24235 120.0509 0 ... 1 5 0.8783 0.8783 0.2 105.2087023.2233 0 11.1725 -0.22
32.700001 1 0 233.692 6 250.362 51.28292 109.5099 13.19232 0 ... 1 3 0.8717 0.8717 0.3333 0 3.115 0 49.692799 -0.02
3.24 0 0 343.2429 10 292.446 40.59702 104.6772 13.19232 0 ... 0 1 0 0 0 0 4.6658 0 0 0.08
32.34 1 0 234.792 6 261.389 75.11627 86.66676 0 8.619013 ... 1 2 1.2276 1.2276 0.5 0 16.1765 54.358601 0 0.25
37.299999 0 0 124.2594 0 143.206 63.98079 14.7085 0 0 ... 1 2 0.9082 0.9082 0.5 0 0 30.1014 15.9446 -0.84
64.43 0 0 224.7531 10 319.385 74.42332 43.65297 29.68691 6.699551 ... 0 4 0 0 0 26.6654 2.0261 40.455898 4.4697 -0.25
\n" ], "text/latex": [ "\\begin{tabular}{r|lllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllllll}\n", " V1 & V2 & V3 & V4 & V5 & V6 & V7 & V8 & V9 & V10 & ... & V126 & V127 & V128 & V129 & V130 & V131 & V132 & V133 & V134 & V135\\\\\n", "\\hline\n", "\t tpsa & nbasic & negative & vsa\\_hyd & a\\_aro & weight & peoe\\_vsa.0 & peoe\\_vsa.1 & peoe\\_vsa.2 & peoe\\_vsa.3 & ... & ctdh & ctaa & mchg & achg & rdta & n\\_sp2 & n\\_sp3 & o\\_sp2 & o\\_sp3 & logBBB \\\\\n", "\t 12.03 & 1 & 0 & 167.067 & 0 & 156.293 & 76.94749 & 43.44619 & 0 & 0 & ... & 1 & 1 & 0.9241 & 0.9241 & 1 & 0 & 6.0255 & 0 & 0 & 1.08 \\\\\n", "\t 49.330002 & 0 & 0 & 92.64243 & 6 & 151.165 & 38.24339 & 25.52006 & 0 & 8.619013 & ... & 2 & 2 & 1.2685 & 1.042 & 1 & 0 & 6.5681 & 32.010201 & 33.613499 & -0.4 \\\\\n", "\t 50.529999 & 1 & 0 & 295.167 & 15 & 366.485 & 58.05473 & 124.7402 & 21.65084 & 8.619013 & ... & 1 & 4 & 1.2562 & 1.2562 & 0.25 & 26.973301 & 10.8567 & 0 & 27.545099 & 0.22 \\\\\n", "\t 37.389999 & 0 & 0 & 319.1122 & 15 & 382.552 & 62.23933 & 124.7402 & 13.19232 & 21.78564 & ... & 1 & 3 & 1.1962 & 1.1962 & 0.3333 & 21.706499 & 11.0017 & 0 & 15.1316 & 0.14 \\\\\n", "\t 37.389999 & 1 & 0 & 299.658 & 12 & 326.464 & 74.80064 & 118.0406 & 33.0019 & 0 & ... & 1 & 3 & 1.2934 & 1.2934 & 0.3333 & 24.2061 & 10.8109 & 0 & 15.1333 & 0.69 \\\\\n", "\t 37.389999 & 1 & 0 & 289.7777 & 11 & 332.492 & 74.80064 & 109.5099 & 13.19232 & 21.78564 & ... & 1 & 3 & 1.2021 & 1.2021 & 0.3333 & 25.5529 & 11.1218 & 0 & 15.1333 & 0.44 \\\\\n", "\t 52.57 & 1 & 0 & 218.9835 & 6 & 277.388 & 68.41672 & 97.55945 & 0 & 8.619013 & ... & 2 & 3 & 1.2173 & 1.0155 & 0.6667 & 0 & 11.1189 & 54.364498 & 29.729099 & -0.43 \\\\\n", "\t 40.540001 & 1 & 0 & 321.8241 & 12 & 421.33 & 73.38909 & 99.29238 & 9.020845 & 8.458519 & ... & 1 & 3 & 0.8619 & 0.8619 & 0.3333 & 0 & 4.4417 & 30.6103 & 18.819201 & 1.38 \\\\\n", "\t 15.27 & 1 & 0 & 304.6516 & 12 & 357.566 & 98.59877 & 72.39125 & 0 & 0 & ... & 1 & 1 & 0.9339 & 0.9339 & 1 & 0 & 6.7721 & 0 & 0 & 0.75 \\\\\n", "\t 32.779999 & 1 & 0 & 252.9569 & 6 & 251.35 & 85.5588 & 97.58976 & 7.411346 & 0 & ... & 0 & 3 & 0 & 0 & 0 & 0 & 4.3804 & 23.1112 & 3.9461 & 0.88 \\\\\n", "\t 64.160004 & 0 & 0 & 280.438 & 9 & 412.509 & 149.2843 & 95.57485 & 17.47936 & 6.699551 & ... & 0 & 5 & 0 & 0 & 0 & 36.556702 & 5.568 & 24.264299 & 27.6182 & 0.98 \\\\\n", "\t 26.790001 & 1 & 0 & 373.5283 & 12 & 411.614 & 88.09194 & 135.1378 & 52.7693 & 8.458519 & ... & 0 & 3 & 0 & 0 & 0 & 0 & 13.6002 & 17.6591 & 0 & 0.83 \\\\\n", "\t 41.459999 & 0 & 0 & 185.2862 & 12 & 270.719 & 8.936826 & 56.05296 & 13.19232 & 8.619013 & ... & 1 & 2 & 1.2421 & 1.2421 & 0.5 & 11.9628 & 5.7656 & 49.6203 & 0 & 0.61 \\\\\n", "\t 83.720001 & 0 & 0 & 121.924 & 11 & 204.237 & 44.54677 & 12.79616 & 11.19056 & 37.0476 & ... & 3 & 3 & 1.4549 & 1.2958 & 1 & 68.960098 & 39.266602 & 0 & 0 & -1.17 \\\\\n", "\t 83.849998 & 0 & 0 & 209.5308 & 11 & 357.232 & 129.1319 & 28.02648 & 8.619013 & 19.80958 & ... & 2 & 4 & 1.3271 & 1.1014 & 0.5 & 25.6341 & 15.407 & 89.517601 & 0 & -0.67 \\\\\n", "\t 83.849998 & 0 & 0 & 179.4622 & 11 & 278.336 & 126.8797 & 32.29187 & 8.619013 & 19.80958 & ... & 2 & 4 & 1.3275 & 1.1016 & 0.5 & 25.6357 & 15.407 & 89.517601 & 0 & -0.66 \\\\\n", "\t 83.849998 & 0 & 0 & 262.9218 & 17 & 368.461 & 131.8569 & 51.56195 & 8.619013 & 19.80958 & ... & 2 & 4 & 1.337 & 1.0947 & 0.5 & 18.841101 & 14.6764 & 78.770302 & 0 & -0.12 \\\\\n", "\t 87.339996 & 1 & 0 & 314.9122 & 16 & 415.538 & 115.1109 & 125.3906 & 30.26986 & 19.80958 & ... & 2 & 5 & 1.3375 & 1.0949 & 0.4 & 0 & 23.346901 & 78.773697 & 7.4357 & -0.73 \\\\\n", "\t 87.339996 & 1 & 0 & 221.2659 & 16 & 327.364 & 58.90247 & 123.1821 & 21.65084 & 28.42859 & ... & 2 & 5 & 1.093 & 0.9701 & 0.4 & 7.1296 & 20.609501 & 93.029701 & 4.9073 & -0.27 \\\\\n", "\t 87.089996 & 1 & 0 & 243.774 & 17 & 338.391 & 77.85693 & 125.6885 & 13.19232 & 28.42859 & ... & 2 & 5 & 1.1464 & 1.0117 & 0.4 & 21.4881 & 20.465599 & 89.651398 & 0 & -0.28 \\\\\n", "\t 41.57 & 1 & 0 & 313.184 & 12 & 353.486 & 60.26326 & 122.306 & 13.19232 & 8.619013 & ... & 1 & 3 & 1.408 & 1.408 & 0.3333 & 0 & 9.4907 & 32.591202 & 15.1333 & -0.24 \\\\\n", "\t 6.48 & 0 & 0 & 286.7085 & 12 & 281.423 & 69.41582 & 127.9159 & 0 & 0 & ... & 0 & 1 & 0 & 0 & 0 & 0 & 9.6105 & 0 & 0 & 1.17 \\\\\n", "\t 9.72 & 0 & 0 & 357.2742 & 12 & 409.52 & 47.32438 & 137.3464 & 52.7693 & 0 & ... & 0 & 2 & 0 & 0 & 0 & 0 & 13.6 & 0 & 0 & 1.38 \\\\\n", "\t 38.77 & 0 & 0 & 317.1515 & 12 & 380.508 & 114.4689 & 107.427 & 30.10936 & 8.458519 & ... & 0 & 4 & 0 & 0 & 0 & 0 & 2.9591 & 27.606701 & 38.298599 & 0.89 \\\\\n", "\t 77.050003 & 0 & 0 & 223.7506 & 16 & 357.801 & 65.89255 & 54.64664 & 32.20186 & 12.94953 & ... & 0 & 5 & 0 & 0 & 0 & 59.452801 & 1.8808 & 21.9324 & 13.1949 & -0.3 \\\\\n", "\t 32.779999 & 1 & 0 & 252.9569 & 6 & 251.35 & 85.5588 & 97.58976 & 7.411346 & 0 & ... & 0 & 3 & 0 & 0 & 0 & 0 & 4.3804 & 23.1112 & 3.9461 & 0.88 \\\\\n", "\t 166.75 & 1 & 0 & 450.7686 & 16 & 671.863 & 117.5445 & 108.5161 & 32.20815 & 46.24102 & ... & 6 & 7 & 1.5931 & 1.3557 & 0.8571 & 8.233 & 26.073799 & 62.233799 & 14.6267 & 0.08 \\\\\n", "\t 97.279999 & 0 & 0 & 221.5421 & 16 & 373.8 & 61.62716 & 54.64664 & 32.20186 & 0 & ... & 1 & 6 & 0.8415 & 0.8415 & 0.1667 & 52.4538 & 1.8808 & 21.9324 & 40.571602 & -1.34 \\\\\n", "\t 21.26 & 1 & 0 & 194.1943 & 12 & 272.755 & 13.05052 & 90.22093 & 0 & 0 & ... & 1 & 2 & 0.9466 & 0.9466 & 0.5 & 0 & 19.2509 & 0 & 11.8204 & 0.39 \\\\\n", "\t ... & ... & ... & ... & ... & ... & ... & ... & ... & ... & & ... & ... & ... & ... & ... & ... & ... & ... & ... & ...\\\\\n", "\t 36.419998 & 1 & 0 & 186.2964 & 6 & 310.002 & 28.63686 & 25.59232 & 9.039493 & 17.23803 & ... & 2 & 1 & 1.4039 & 1.3534 & 2 & 11.3976 & 8.5492 & 0 & 0 & 0.41 \\\\\n", "\t 57.529999 & 0 & 0 & 65.44252 & 6 & 136.106 & 0 & 31.77004 & 0 & 0 & ... & 2 & 3 & 0.9224 & 0.8645 & 0.6667 & 0 & 0 & 35.836102 & 50.1493 & -1.1 \\\\\n", "\t 135 & 1 & 0 & 171.8644 & 5 & 314.442 & 78.00473 & 21.64231 & 8.530772 & 94.24453 & ... & 6 & 4 & 1.5791 & 1.3176 & 1.5 & 52.303001 & 53.682301 & 0 & 0 & -0.82 \\\\\n", "\t 93.029999 & 0 & 0 & 124.6646 & 5 & 236.231 & 17.06154 & 58.15469 & 50.3542 & 15.31856 & ... & 2 & 5 & 1.0009 & 0.9323 & 0.4 & 57.1157 & 7.4561 & 51.005299 & 42.969299 & -1.3 \\\\\n", "\t 92.790001 & 1 & 0 & 277.1499 & 12 & 380.472 & 142.5327 & 55.75508 & 4.265386 & 33.98394 & ... & 2 & 5 & 1.2536 & 1.2298 & 0.4 & 53.419899 & 17.381001 & 32.0536 & 9.3733 & -2 \\\\\n", "\t 100.809998 & 0 & 0 & 102.9877 & 11 & 234.307 & 23.13906 & 28.02648 & 17.23803 & 39.02366 & ... & 6 & 2 & 1.582 & 1.4121 & 3 & 30.8766 & 61.979301 & 0 & 0 & -1.15 \\\\\n", "\t 135 & 1 & 0 & 161.6777 & 11 & 316.393 & 76.98416 & 28.02648 & 0 & 81.05221 & ... & 6 & 4 & 1.5799 & 1.3119 & 1.5 & 50.4879 & 50.755501 & 0 & 0 & -1.54 \\\\\n", "\t 103.889999 & 1 & 0 & 132.3961 & 11 & 276.344 & 54.68289 & 28.02648 & 0 & 47.64268 & ... & 5 & 3 & 1.5804 & 1.3458 & 1.6667 & 31.467501 & 42.918999 & 30.221399 & 0 & -1.57 \\\\\n", "\t 87.339996 & 1 & 0 & 231.4527 & 10 & 325.413 & 110.1338 & 106.1205 & 30.26986 & 19.80958 & ... & 2 & 5 & 1.3281 & 1.1018 & 0.4 & 6.797 & 25.309099 & 89.517601 & 14.4805 & -1.12 \\\\\n", "\t 90.370003 & 0 & 0 & 111.1915 & 0 & 211.221 & 33.80746 & 45.44854 & 20.5865 & 17.23803 & ... & 3 & 4 & 1.3981 & 1.2166 & 0.75 & 21.9193 & 26.3906 & 24.363199 & 41.646 & -0.72 \\\\\n", "\t 41.93 & 0 & 0 & 214.9506 & 6 & 300.378 & 63.72721 & 100.4118 & 29.87286 & 0 & ... & 1 & 4 & 0.8429 & 0.8429 & 0.25 & 0 & 7.7974 & 0 & 41.558899 & 0.54 \\\\\n", "\t 75.269997 & 0 & 0 & 153.6679 & 0 & 238.287 & 55.45002 & 12.79616 & 0 & 17.23803 & ... & 2 & 3 & 1.3622 & 1.3576 & 0.6667 & 0 & 7.633 & 107.644798 & 0 & 0.2 \\\\\n", "\t 58.200001 & 0 & 0 & 137.8594 & 0 & 242.343 & 68.24618 & 13.16662 & 31.38451 & 17.23803 & ... & 2 & 2 & 1.1802 & 1.179 & 1 & 0 & 5.3774 & 61.174 & 0 & -0.18 \\\\\n", "\t 12.03 & 1 & 0 & 187.2186 & 12 & 222.311 & 36.65386 & 34.12309 & 7.411346 & 0 & ... & 1 & 1 & 0.8369 & 0.8369 & 1 & 0 & 13.3151 & 0 & 0 & 1.11 \\\\\n", "\t 41.57 & 1 & 0 & 261.3414 & 6 & 291.415 & 89.59856 & 100.9791 & 13.19232 & 8.619013 & ... & 1 & 3 & 1.4219 & 1.4219 & 0.3333 & 0 & 9.4089 & 40.066002 & 15.1333 & -0.46 \\\\\n", "\t 64.43 & 0 & 0 & 201.0199 & 11 & 303.293 & 48.83101 & 73.60896 & 34.52316 & 6.699551 & ... & 0 & 4 & 0 & 0 & 0 & 26.671 & 1.4254 & 51.679001 & 7.277 & -0.29 \\\\\n", "\t 12.03 & 0 & 0 & 259.913 & 12 & 307.244 & 32.23678 & 74.93204 & 7.411346 & 0 & ... & 1 & 1 & 0.9167 & 0.9167 & 1 & 0 & 5.6529 & 0 & 0 & 1.6 \\\\\n", "\t 72.68 & 0 & 0 & 92.58944 & 5 & 180.167 & 72.06969 & 21.23693 & 4.265386 & 26.50913 & ... & 1 & 3 & 1.3242 & 1.3242 & 0.3333 & 22.913601 & 13.9752 & 78.114899 & 0 & -0.3 \\\\\n", "\t 53.009998 & 0 & 0 & 333.1093 & 12 & 389.903 & 8.936826 & 142.715 & 73.37297 & 0 & ... & 1 & 5 & 0.9272 & 0.9272 & 0.2 & 0 & 2.4561 & 45.591999 & 38.304699 & -2.15 \\\\\n", "\t 87.050003 & 1 & 0 & 317.1947 & 11 & 415.562 & 113.6131 & 112.5945 & 25.91623 & 33.98394 & ... & 2 & 5 & 1.2593 & 1.2315 & 0.4 & 35.316299 & 27.2831 & 32.0536 & 14.4806 & -1.06 \\\\\n", "\t 64.43 & 0 & 0 & 267.143 & 11 & 418.291 & 79.42532 & 35.81515 & 25.50231 & 6.699551 & ... & 0 & 4 & 0 & 0 & 0 & 29.3531 & 1.5226 & 42.364101 & 4.9821 & -0.09 \\\\\n", "\t 19.370001 & 0 & 0 & 239.0821 & 12 & 266.368 & 42.50877 & 129.9424 & 11.19056 & 0 & ... & 0 & 2 & 0 & 0 & 0 & 6.506 & 10.1542 & 0 & 0 & 0.53 \\\\\n", "\t 12.47 & 1 & 0 & 228.0938 & 12 & 286.782 & 13.05052 & 126.2558 & 0 & 0 & ... & 0 & 2 & 0 & 0 & 0 & 0 & 11.1883 & 0 & 11.7987 & 1.03 \\\\\n", "\t 83.559998 & 1 & 0 & 303.1771 & 12 & 443.369 & 139.283 & 23.53547 & 4.265386 & 33.98394 & ... & 2 & 4 & 1.2573 & 1.2312 & 0.5 & 53.4258 & 17.381001 & 32.0536 & 0 & -2 \\\\\n", "\t 81.650002 & 0 & 0 & 231.2541 & 16 & 306.276 & 14.46344 & 56.24235 & 120.0509 & 0 & ... & 1 & 5 & 0.8783 & 0.8783 & 0.2 & 105.208702 & 3.2233 & 0 & 11.1725 & -0.22 \\\\\n", "\t 32.700001 & 1 & 0 & 233.692 & 6 & 250.362 & 51.28292 & 109.5099 & 13.19232 & 0 & ... & 1 & 3 & 0.8717 & 0.8717 & 0.3333 & 0 & 3.115 & 0 & 49.692799 & -0.02 \\\\\n", "\t 3.24 & 0 & 0 & 343.2429 & 10 & 292.446 & 40.59702 & 104.6772 & 13.19232 & 0 & ... & 0 & 1 & 0 & 0 & 0 & 0 & 4.6658 & 0 & 0 & 0.08 \\\\\n", "\t 32.34 & 1 & 0 & 234.792 & 6 & 261.389 & 75.11627 & 86.66676 & 0 & 8.619013 & ... & 1 & 2 & 1.2276 & 1.2276 & 0.5 & 0 & 16.1765 & 54.358601 & 0 & 0.25 \\\\\n", "\t 37.299999 & 0 & 0 & 124.2594 & 0 & 143.206 & 63.98079 & 14.7085 & 0 & 0 & ... & 1 & 2 & 0.9082 & 0.9082 & 0.5 & 0 & 0 & 30.1014 & 15.9446 & -0.84 \\\\\n", "\t 64.43 & 0 & 0 & 224.7531 & 10 & 319.385 & 74.42332 & 43.65297 & 29.68691 & 6.699551 & ... & 0 & 4 & 0 & 0 & 0 & 26.6654 & 2.0261 & 40.455898 & 4.4697 & -0.25 \\\\\n", "\\end{tabular}\n" ], "text/markdown": [ "\n", "| V1 | V2 | V3 | V4 | V5 | V6 | V7 | V8 | V9 | V10 | ... | V126 | V127 | V128 | V129 | V130 | V131 | V132 | V133 | V134 | V135 |\n", "|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|\n", "| tpsa | nbasic | negative | vsa_hyd | a_aro | weight | peoe_vsa.0 | peoe_vsa.1 | peoe_vsa.2 | peoe_vsa.3 | ... | ctdh | ctaa | mchg | achg | rdta | n_sp2 | n_sp3 | o_sp2 | o_sp3 | logBBB |\n", "| 12.03 | 1 | 0 | 167.067 | 0 | 156.293 | 76.94749 | 43.44619 | 0 | 0 | ... | 1 | 1 | 0.9241 | 0.9241 | 1 | 0 | 6.0255 | 0 | 0 | 1.08 |\n", "| 49.330002 | 0 | 0 | 92.64243 | 6 | 151.165 | 38.24339 | 25.52006 | 0 | 8.619013 | ... | 2 | 2 | 1.2685 | 1.042 | 1 | 0 | 6.5681 | 32.010201 | 33.613499 | -0.4 |\n", "| 50.529999 | 1 | 0 | 295.167 | 15 | 366.485 | 58.05473 | 124.7402 | 21.65084 | 8.619013 | ... | 1 | 4 | 1.2562 | 1.2562 | 0.25 | 26.973301 | 10.8567 | 0 | 27.545099 | 0.22 |\n", "| 37.389999 | 0 | 0 | 319.1122 | 15 | 382.552 | 62.23933 | 124.7402 | 13.19232 | 21.78564 | ... | 1 | 3 | 1.1962 | 1.1962 | 0.3333 | 21.706499 | 11.0017 | 0 | 15.1316 | 0.14 |\n", "| 37.389999 | 1 | 0 | 299.658 | 12 | 326.464 | 74.80064 | 118.0406 | 33.0019 | 0 | ... | 1 | 3 | 1.2934 | 1.2934 | 0.3333 | 24.2061 | 10.8109 | 0 | 15.1333 | 0.69 |\n", "| 37.389999 | 1 | 0 | 289.7777 | 11 | 332.492 | 74.80064 | 109.5099 | 13.19232 | 21.78564 | ... | 1 | 3 | 1.2021 | 1.2021 | 0.3333 | 25.5529 | 11.1218 | 0 | 15.1333 | 0.44 |\n", "| 52.57 | 1 | 0 | 218.9835 | 6 | 277.388 | 68.41672 | 97.55945 | 0 | 8.619013 | ... | 2 | 3 | 1.2173 | 1.0155 | 0.6667 | 0 | 11.1189 | 54.364498 | 29.729099 | -0.43 |\n", "| 40.540001 | 1 | 0 | 321.8241 | 12 | 421.33 | 73.38909 | 99.29238 | 9.020845 | 8.458519 | ... | 1 | 3 | 0.8619 | 0.8619 | 0.3333 | 0 | 4.4417 | 30.6103 | 18.819201 | 1.38 |\n", "| 15.27 | 1 | 0 | 304.6516 | 12 | 357.566 | 98.59877 | 72.39125 | 0 | 0 | ... | 1 | 1 | 0.9339 | 0.9339 | 1 | 0 | 6.7721 | 0 | 0 | 0.75 |\n", "| 32.779999 | 1 | 0 | 252.9569 | 6 | 251.35 | 85.5588 | 97.58976 | 7.411346 | 0 | ... | 0 | 3 | 0 | 0 | 0 | 0 | 4.3804 | 23.1112 | 3.9461 | 0.88 |\n", "| 64.160004 | 0 | 0 | 280.438 | 9 | 412.509 | 149.2843 | 95.57485 | 17.47936 | 6.699551 | ... | 0 | 5 | 0 | 0 | 0 | 36.556702 | 5.568 | 24.264299 | 27.6182 | 0.98 |\n", "| 26.790001 | 1 | 0 | 373.5283 | 12 | 411.614 | 88.09194 | 135.1378 | 52.7693 | 8.458519 | ... | 0 | 3 | 0 | 0 | 0 | 0 | 13.6002 | 17.6591 | 0 | 0.83 |\n", "| 41.459999 | 0 | 0 | 185.2862 | 12 | 270.719 | 8.936826 | 56.05296 | 13.19232 | 8.619013 | ... | 1 | 2 | 1.2421 | 1.2421 | 0.5 | 11.9628 | 5.7656 | 49.6203 | 0 | 0.61 |\n", "| 83.720001 | 0 | 0 | 121.924 | 11 | 204.237 | 44.54677 | 12.79616 | 11.19056 | 37.0476 | ... | 3 | 3 | 1.4549 | 1.2958 | 1 | 68.960098 | 39.266602 | 0 | 0 | -1.17 |\n", "| 83.849998 | 0 | 0 | 209.5308 | 11 | 357.232 | 129.1319 | 28.02648 | 8.619013 | 19.80958 | ... | 2 | 4 | 1.3271 | 1.1014 | 0.5 | 25.6341 | 15.407 | 89.517601 | 0 | -0.67 |\n", "| 83.849998 | 0 | 0 | 179.4622 | 11 | 278.336 | 126.8797 | 32.29187 | 8.619013 | 19.80958 | ... | 2 | 4 | 1.3275 | 1.1016 | 0.5 | 25.6357 | 15.407 | 89.517601 | 0 | -0.66 |\n", "| 83.849998 | 0 | 0 | 262.9218 | 17 | 368.461 | 131.8569 | 51.56195 | 8.619013 | 19.80958 | ... | 2 | 4 | 1.337 | 1.0947 | 0.5 | 18.841101 | 14.6764 | 78.770302 | 0 | -0.12 |\n", "| 87.339996 | 1 | 0 | 314.9122 | 16 | 415.538 | 115.1109 | 125.3906 | 30.26986 | 19.80958 | ... | 2 | 5 | 1.3375 | 1.0949 | 0.4 | 0 | 23.346901 | 78.773697 | 7.4357 | -0.73 |\n", "| 87.339996 | 1 | 0 | 221.2659 | 16 | 327.364 | 58.90247 | 123.1821 | 21.65084 | 28.42859 | ... | 2 | 5 | 1.093 | 0.9701 | 0.4 | 7.1296 | 20.609501 | 93.029701 | 4.9073 | -0.27 |\n", "| 87.089996 | 1 | 0 | 243.774 | 17 | 338.391 | 77.85693 | 125.6885 | 13.19232 | 28.42859 | ... | 2 | 5 | 1.1464 | 1.0117 | 0.4 | 21.4881 | 20.465599 | 89.651398 | 0 | -0.28 |\n", "| 41.57 | 1 | 0 | 313.184 | 12 | 353.486 | 60.26326 | 122.306 | 13.19232 | 8.619013 | ... | 1 | 3 | 1.408 | 1.408 | 0.3333 | 0 | 9.4907 | 32.591202 | 15.1333 | -0.24 |\n", "| 6.48 | 0 | 0 | 286.7085 | 12 | 281.423 | 69.41582 | 127.9159 | 0 | 0 | ... | 0 | 1 | 0 | 0 | 0 | 0 | 9.6105 | 0 | 0 | 1.17 |\n", "| 9.72 | 0 | 0 | 357.2742 | 12 | 409.52 | 47.32438 | 137.3464 | 52.7693 | 0 | ... | 0 | 2 | 0 | 0 | 0 | 0 | 13.6 | 0 | 0 | 1.38 |\n", "| 38.77 | 0 | 0 | 317.1515 | 12 | 380.508 | 114.4689 | 107.427 | 30.10936 | 8.458519 | ... | 0 | 4 | 0 | 0 | 0 | 0 | 2.9591 | 27.606701 | 38.298599 | 0.89 |\n", "| 77.050003 | 0 | 0 | 223.7506 | 16 | 357.801 | 65.89255 | 54.64664 | 32.20186 | 12.94953 | ... | 0 | 5 | 0 | 0 | 0 | 59.452801 | 1.8808 | 21.9324 | 13.1949 | -0.3 |\n", "| 32.779999 | 1 | 0 | 252.9569 | 6 | 251.35 | 85.5588 | 97.58976 | 7.411346 | 0 | ... | 0 | 3 | 0 | 0 | 0 | 0 | 4.3804 | 23.1112 | 3.9461 | 0.88 |\n", "| 166.75 | 1 | 0 | 450.7686 | 16 | 671.863 | 117.5445 | 108.5161 | 32.20815 | 46.24102 | ... | 6 | 7 | 1.5931 | 1.3557 | 0.8571 | 8.233 | 26.073799 | 62.233799 | 14.6267 | 0.08 |\n", "| 97.279999 | 0 | 0 | 221.5421 | 16 | 373.8 | 61.62716 | 54.64664 | 32.20186 | 0 | ... | 1 | 6 | 0.8415 | 0.8415 | 0.1667 | 52.4538 | 1.8808 | 21.9324 | 40.571602 | -1.34 |\n", "| 21.26 | 1 | 0 | 194.1943 | 12 | 272.755 | 13.05052 | 90.22093 | 0 | 0 | ... | 1 | 2 | 0.9466 | 0.9466 | 0.5 | 0 | 19.2509 | 0 | 11.8204 | 0.39 |\n", "| ... | ... | ... | ... | ... | ... | ... | ... | ... | ... | | ... | ... | ... | ... | ... | ... | ... | ... | ... | ... |\n", "| 36.419998 | 1 | 0 | 186.2964 | 6 | 310.002 | 28.63686 | 25.59232 | 9.039493 | 17.23803 | ... | 2 | 1 | 1.4039 | 1.3534 | 2 | 11.3976 | 8.5492 | 0 | 0 | 0.41 |\n", "| 57.529999 | 0 | 0 | 65.44252 | 6 | 136.106 | 0 | 31.77004 | 0 | 0 | ... | 2 | 3 | 0.9224 | 0.8645 | 0.6667 | 0 | 0 | 35.836102 | 50.1493 | -1.1 |\n", "| 135 | 1 | 0 | 171.8644 | 5 | 314.442 | 78.00473 | 21.64231 | 8.530772 | 94.24453 | ... | 6 | 4 | 1.5791 | 1.3176 | 1.5 | 52.303001 | 53.682301 | 0 | 0 | -0.82 |\n", "| 93.029999 | 0 | 0 | 124.6646 | 5 | 236.231 | 17.06154 | 58.15469 | 50.3542 | 15.31856 | ... | 2 | 5 | 1.0009 | 0.9323 | 0.4 | 57.1157 | 7.4561 | 51.005299 | 42.969299 | -1.3 |\n", "| 92.790001 | 1 | 0 | 277.1499 | 12 | 380.472 | 142.5327 | 55.75508 | 4.265386 | 33.98394 | ... | 2 | 5 | 1.2536 | 1.2298 | 0.4 | 53.419899 | 17.381001 | 32.0536 | 9.3733 | -2 |\n", "| 100.809998 | 0 | 0 | 102.9877 | 11 | 234.307 | 23.13906 | 28.02648 | 17.23803 | 39.02366 | ... | 6 | 2 | 1.582 | 1.4121 | 3 | 30.8766 | 61.979301 | 0 | 0 | -1.15 |\n", "| 135 | 1 | 0 | 161.6777 | 11 | 316.393 | 76.98416 | 28.02648 | 0 | 81.05221 | ... | 6 | 4 | 1.5799 | 1.3119 | 1.5 | 50.4879 | 50.755501 | 0 | 0 | -1.54 |\n", "| 103.889999 | 1 | 0 | 132.3961 | 11 | 276.344 | 54.68289 | 28.02648 | 0 | 47.64268 | ... | 5 | 3 | 1.5804 | 1.3458 | 1.6667 | 31.467501 | 42.918999 | 30.221399 | 0 | -1.57 |\n", "| 87.339996 | 1 | 0 | 231.4527 | 10 | 325.413 | 110.1338 | 106.1205 | 30.26986 | 19.80958 | ... | 2 | 5 | 1.3281 | 1.1018 | 0.4 | 6.797 | 25.309099 | 89.517601 | 14.4805 | -1.12 |\n", "| 90.370003 | 0 | 0 | 111.1915 | 0 | 211.221 | 33.80746 | 45.44854 | 20.5865 | 17.23803 | ... | 3 | 4 | 1.3981 | 1.2166 | 0.75 | 21.9193 | 26.3906 | 24.363199 | 41.646 | -0.72 |\n", "| 41.93 | 0 | 0 | 214.9506 | 6 | 300.378 | 63.72721 | 100.4118 | 29.87286 | 0 | ... | 1 | 4 | 0.8429 | 0.8429 | 0.25 | 0 | 7.7974 | 0 | 41.558899 | 0.54 |\n", "| 75.269997 | 0 | 0 | 153.6679 | 0 | 238.287 | 55.45002 | 12.79616 | 0 | 17.23803 | ... | 2 | 3 | 1.3622 | 1.3576 | 0.6667 | 0 | 7.633 | 107.644798 | 0 | 0.2 |\n", "| 58.200001 | 0 | 0 | 137.8594 | 0 | 242.343 | 68.24618 | 13.16662 | 31.38451 | 17.23803 | ... | 2 | 2 | 1.1802 | 1.179 | 1 | 0 | 5.3774 | 61.174 | 0 | -0.18 |\n", "| 12.03 | 1 | 0 | 187.2186 | 12 | 222.311 | 36.65386 | 34.12309 | 7.411346 | 0 | ... | 1 | 1 | 0.8369 | 0.8369 | 1 | 0 | 13.3151 | 0 | 0 | 1.11 |\n", "| 41.57 | 1 | 0 | 261.3414 | 6 | 291.415 | 89.59856 | 100.9791 | 13.19232 | 8.619013 | ... | 1 | 3 | 1.4219 | 1.4219 | 0.3333 | 0 | 9.4089 | 40.066002 | 15.1333 | -0.46 |\n", "| 64.43 | 0 | 0 | 201.0199 | 11 | 303.293 | 48.83101 | 73.60896 | 34.52316 | 6.699551 | ... | 0 | 4 | 0 | 0 | 0 | 26.671 | 1.4254 | 51.679001 | 7.277 | -0.29 |\n", "| 12.03 | 0 | 0 | 259.913 | 12 | 307.244 | 32.23678 | 74.93204 | 7.411346 | 0 | ... | 1 | 1 | 0.9167 | 0.9167 | 1 | 0 | 5.6529 | 0 | 0 | 1.6 |\n", "| 72.68 | 0 | 0 | 92.58944 | 5 | 180.167 | 72.06969 | 21.23693 | 4.265386 | 26.50913 | ... | 1 | 3 | 1.3242 | 1.3242 | 0.3333 | 22.913601 | 13.9752 | 78.114899 | 0 | -0.3 |\n", "| 53.009998 | 0 | 0 | 333.1093 | 12 | 389.903 | 8.936826 | 142.715 | 73.37297 | 0 | ... | 1 | 5 | 0.9272 | 0.9272 | 0.2 | 0 | 2.4561 | 45.591999 | 38.304699 | -2.15 |\n", "| 87.050003 | 1 | 0 | 317.1947 | 11 | 415.562 | 113.6131 | 112.5945 | 25.91623 | 33.98394 | ... | 2 | 5 | 1.2593 | 1.2315 | 0.4 | 35.316299 | 27.2831 | 32.0536 | 14.4806 | -1.06 |\n", "| 64.43 | 0 | 0 | 267.143 | 11 | 418.291 | 79.42532 | 35.81515 | 25.50231 | 6.699551 | ... | 0 | 4 | 0 | 0 | 0 | 29.3531 | 1.5226 | 42.364101 | 4.9821 | -0.09 |\n", "| 19.370001 | 0 | 0 | 239.0821 | 12 | 266.368 | 42.50877 | 129.9424 | 11.19056 | 0 | ... | 0 | 2 | 0 | 0 | 0 | 6.506 | 10.1542 | 0 | 0 | 0.53 |\n", "| 12.47 | 1 | 0 | 228.0938 | 12 | 286.782 | 13.05052 | 126.2558 | 0 | 0 | ... | 0 | 2 | 0 | 0 | 0 | 0 | 11.1883 | 0 | 11.7987 | 1.03 |\n", "| 83.559998 | 1 | 0 | 303.1771 | 12 | 443.369 | 139.283 | 23.53547 | 4.265386 | 33.98394 | ... | 2 | 4 | 1.2573 | 1.2312 | 0.5 | 53.4258 | 17.381001 | 32.0536 | 0 | -2 |\n", "| 81.650002 | 0 | 0 | 231.2541 | 16 | 306.276 | 14.46344 | 56.24235 | 120.0509 | 0 | ... | 1 | 5 | 0.8783 | 0.8783 | 0.2 | 105.208702 | 3.2233 | 0 | 11.1725 | -0.22 |\n", "| 32.700001 | 1 | 0 | 233.692 | 6 | 250.362 | 51.28292 | 109.5099 | 13.19232 | 0 | ... | 1 | 3 | 0.8717 | 0.8717 | 0.3333 | 0 | 3.115 | 0 | 49.692799 | -0.02 |\n", "| 3.24 | 0 | 0 | 343.2429 | 10 | 292.446 | 40.59702 | 104.6772 | 13.19232 | 0 | ... | 0 | 1 | 0 | 0 | 0 | 0 | 4.6658 | 0 | 0 | 0.08 |\n", "| 32.34 | 1 | 0 | 234.792 | 6 | 261.389 | 75.11627 | 86.66676 | 0 | 8.619013 | ... | 1 | 2 | 1.2276 | 1.2276 | 0.5 | 0 | 16.1765 | 54.358601 | 0 | 0.25 |\n", "| 37.299999 | 0 | 0 | 124.2594 | 0 | 143.206 | 63.98079 | 14.7085 | 0 | 0 | ... | 1 | 2 | 0.9082 | 0.9082 | 0.5 | 0 | 0 | 30.1014 | 15.9446 | -0.84 |\n", "| 64.43 | 0 | 0 | 224.7531 | 10 | 319.385 | 74.42332 | 43.65297 | 29.68691 | 6.699551 | ... | 0 | 4 | 0 | 0 | 0 | 26.6654 | 2.0261 | 40.455898 | 4.4697 | -0.25 |\n", "\n" ], "text/plain": [ " V1 V2 V3 V4 V5 V6 V7 V8 \n", "1 tpsa nbasic negative vsa_hyd a_aro weight peoe_vsa.0 peoe_vsa.1\n", "2 12.03 1 0 167.067 0 156.293 76.94749 43.44619 \n", "3 49.330002 0 0 92.64243 6 151.165 38.24339 25.52006 \n", "4 50.529999 1 0 295.167 15 366.485 58.05473 124.7402 \n", "5 37.389999 0 0 319.1122 15 382.552 62.23933 124.7402 \n", "6 37.389999 1 0 299.658 12 326.464 74.80064 118.0406 \n", "7 37.389999 1 0 289.7777 11 332.492 74.80064 109.5099 \n", "8 52.57 1 0 218.9835 6 277.388 68.41672 97.55945 \n", "9 40.540001 1 0 321.8241 12 421.33 73.38909 99.29238 \n", "10 15.27 1 0 304.6516 12 357.566 98.59877 72.39125 \n", "11 32.779999 1 0 252.9569 6 251.35 85.5588 97.58976 \n", "12 64.160004 0 0 280.438 9 412.509 149.2843 95.57485 \n", "13 26.790001 1 0 373.5283 12 411.614 88.09194 135.1378 \n", "14 41.459999 0 0 185.2862 12 270.719 8.936826 56.05296 \n", "15 83.720001 0 0 121.924 11 204.237 44.54677 12.79616 \n", "16 83.849998 0 0 209.5308 11 357.232 129.1319 28.02648 \n", "17 83.849998 0 0 179.4622 11 278.336 126.8797 32.29187 \n", "18 83.849998 0 0 262.9218 17 368.461 131.8569 51.56195 \n", "19 87.339996 1 0 314.9122 16 415.538 115.1109 125.3906 \n", "20 87.339996 1 0 221.2659 16 327.364 58.90247 123.1821 \n", "21 87.089996 1 0 243.774 17 338.391 77.85693 125.6885 \n", "22 41.57 1 0 313.184 12 353.486 60.26326 122.306 \n", "23 6.48 0 0 286.7085 12 281.423 69.41582 127.9159 \n", "24 9.72 0 0 357.2742 12 409.52 47.32438 137.3464 \n", "25 38.77 0 0 317.1515 12 380.508 114.4689 107.427 \n", "26 77.050003 0 0 223.7506 16 357.801 65.89255 54.64664 \n", "27 32.779999 1 0 252.9569 6 251.35 85.5588 97.58976 \n", "28 166.75 1 0 450.7686 16 671.863 117.5445 108.5161 \n", 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0 81.05221 ... 6 4 1.5799 1.3119 1.5 50.4879 \n", "188 0 47.64268 ... 5 3 1.5804 1.3458 1.6667 31.467501 \n", "189 30.26986 19.80958 ... 2 5 1.3281 1.1018 0.4 6.797 \n", "190 20.5865 17.23803 ... 3 4 1.3981 1.2166 0.75 21.9193 \n", "191 29.87286 0 ... 1 4 0.8429 0.8429 0.25 0 \n", "192 0 17.23803 ... 2 3 1.3622 1.3576 0.6667 0 \n", "193 31.38451 17.23803 ... 2 2 1.1802 1.179 1 0 \n", "194 7.411346 0 ... 1 1 0.8369 0.8369 1 0 \n", "195 13.19232 8.619013 ... 1 3 1.4219 1.4219 0.3333 0 \n", "196 34.52316 6.699551 ... 0 4 0 0 0 26.671 \n", "197 7.411346 0 ... 1 1 0.9167 0.9167 1 0 \n", "198 4.265386 26.50913 ... 1 3 1.3242 1.3242 0.3333 22.913601 \n", "199 73.37297 0 ... 1 5 0.9272 0.9272 0.2 0 \n", "200 25.91623 33.98394 ... 2 5 1.2593 1.2315 0.4 35.316299 \n", "201 25.50231 6.699551 ... 0 4 0 0 0 29.3531 \n", "202 11.19056 0 ... 0 2 0 0 0 6.506 \n", "203 0 0 ... 0 2 0 0 0 0 \n", "204 4.265386 33.98394 ... 2 4 1.2573 1.2312 0.5 53.4258 \n", "205 120.0509 0 ... 1 5 0.8783 0.8783 0.2 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32.591202 15.1333 -0.24 \n", "23 9.6105 0 0 1.17 \n", "24 13.6 0 0 1.38 \n", "25 2.9591 27.606701 38.298599 0.89 \n", "26 1.8808 21.9324 13.1949 -0.3 \n", "27 4.3804 23.1112 3.9461 0.88 \n", "28 26.073799 62.233799 14.6267 0.08 \n", "29 1.8808 21.9324 40.571602 -1.34 \n", "30 19.2509 0 11.8204 0.39 \n", "... ... ... ... ... \n", "181 8.5492 0 0 0.41 \n", "182 0 35.836102 50.1493 -1.1 \n", "183 53.682301 0 0 -0.82 \n", "184 7.4561 51.005299 42.969299 -1.3 \n", "185 17.381001 32.0536 9.3733 -2 \n", "186 61.979301 0 0 -1.15 \n", "187 50.755501 0 0 -1.54 \n", "188 42.918999 30.221399 0 -1.57 \n", "189 25.309099 89.517601 14.4805 -1.12 \n", "190 26.3906 24.363199 41.646 -0.72 \n", "191 7.7974 0 41.558899 0.54 \n", "192 7.633 107.644798 0 0.2 \n", "193 5.3774 61.174 0 -0.18 \n", "194 13.3151 0 0 1.11 \n", "195 9.4089 40.066002 15.1333 -0.46 \n", "196 1.4254 51.679001 7.277 -0.29 \n", "197 5.6529 0 0 1.6 \n", "198 13.9752 78.114899 0 -0.3 \n", "199 2.4561 45.591999 38.304699 -2.15 \n", "200 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"\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V49 V50 V51 V52 V53 V54 V55 V56 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V57 V58 V59 V60 V61 V62 V63 V64 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V65 V66 V67 V68 V69 V70 V71 V72 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V73 V74 V75 V76 V77 V78 V79 V80 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V81 V82 V83 V84 V85 V86 V87 V88 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V89 V90 V91 V92 V93 V94 V95 V96 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V97 V98 V99 V100 V101 V102 V103 V104 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V105 V106 V107 V108 V109 V110 V111 V112 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V113 V114 V115 V116 V117 V118 V119 V120 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V121 V122 V123 V124 V125 V126 V127 V128 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \n", " V129 V130 V131 V132 V133 V134 V135 \n", "\"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" \"factor\" " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "sapply(data_bad2, class)" ] }, { "cell_type": "code", "execution_count": 34, "metadata": {}, "outputs": [ { "ename": "ERROR", "evalue": "Error in Summary.factor(structure(c(130L, 7L, 61L, 64L, 40L, 40L, 40L, : ‘sum’ not meaningful for factors\n", "output_type": "error", "traceback": [ "Error in Summary.factor(structure(c(130L, 7L, 61L, 64L, 40L, 40L, 40L, : ‘sum’ not meaningful for factors\nTraceback:\n", "1. Summary.factor(structure(c(130L, 7L, 61L, 64L, 40L, 40L, 40L, \n . 68L, 46L, 12L, 32L, 88L, 20L, 48L, 112L, 113L, 113L, 113L, 119L, \n . 119L, 118L, 50L, 82L, 123L, 42L, 106L, 32L, 14L, 128L, 16L, 49L, \n . 78L, 5L, 4L, 75L, 18L, 31L, 49L, 38L, 74L, 44L, 29L, 104L, 115L, \n . 34L, 102L, 34L, 93L, 34L, 34L, 52L, 52L, 52L, 17L, 25L, 18L, \n . 47L, 6L, 91L, 122L, 73L, 129L, 39L, 2L, 85L, 97L, 57L, 59L, 9L, \n . 105L, 66L, 59L, 59L, 59L, 59L, 59L, 72L, 110L, 45L, 43L, 43L, \n . 90L, 18L, 81L, 36L, 67L, 74L, 125L, 35L, 24L, 12L, 24L, 22L, \n . 95L, 99L, 7L, 38L, 98L, 47L, 62L, 41L, 38L, 82L, 103L, 69L, 53L, \n . 53L, 116L, 60L, 10L, 114L, 17L, 51L, 38L, 107L, 80L, 120L, 38L, \n . 38L, 38L, 38L, 38L, 54L, 30L, 38L, 35L, 33L, 19L, 104L, 47L, \n . 76L, 12L, 26L, 82L, 82L, 87L, 55L, 86L, 121L, 92L, 70L, 104L, \n . 104L, 46L, 101L, 49L, 76L, 82L, 94L, 56L, 13L, 19L, 91L, 58L, \n . 39L, 19L, 79L, 104L, 104L, 108L, 84L, 27L, 100L, 23L, 38L, 38L, \n . 38L, 28L, 63L, 63L, 21L, 83L, 100L, 43L, 13L, 65L, 38L, 111L, \n . 96L, 37L, 38L, 77L, 11L, 127L, 126L, 1L, 11L, 3L, 119L, 124L, \n . 51L, 104L, 79L, 7L, 50L, 89L, 7L, 100L, 71L, 117L, 89L, 15L, \n . 8L, 110L, 109L, 31L, 26L, 29L, 39L, 89L), .Label = c(\"100.809998\", \n . \"101.900002\", \"103.889999\", \"110.599998\", \"117.510002\", \"118.029999\", \n . \"12.03\", \"12.47\", \"131.190002\", \"133.080002\", \"135\", \"15.27\", \n . \"16.129999\", \"166.75\", \"19.370001\", \"21.26\", \"23.549999\", \"24.5\", \n . \"24.92\", \"26.790001\", \"26.93\", \"28.16\", \"28.6\", \"29.26\", \"29.950001\", \n . \"3.24\", \"30.17\", \"30.18\", \"32.34\", \"32.669998\", \"32.700001\", \n . \"32.779999\", \"33.200001\", \"33.290001\", \"34.029999\", \"35.5\", \"35.939999\", \n . \"36.419998\", \"37.299999\", \"37.389999\", \"37.810001\", \"38.77\", \n . \"38.91\", \"39.68\", \"40.16\", \"40.540001\", \"40.619999\", \"41.459999\", \n . \"41.490002\", \"41.57\", \"41.93\", \"42.52\", \"43.07\", \"43.32\", \"43.700001\", \n . \"43.779999\", \"44.73\", \"45.59\", \"46.18\", \"46.330002\", \"49.330002\", \n . \"49.41\", \"50.41\", \"50.529999\", \"50.720001\", \"51.110001\", \"52.049999\", \n . \"52.57\", \"52.8654324230769\", \"52.93\", \"53.009998\", \"53.599998\", \n . \"55.400002\", \"55.43\", \"55.560001\", \"55.84\", \"57.529999\", \"58.119999\", \n . \"58.200001\", \"58.860001\", \"59.32\", \"6.48\", \"61.689999\", \"61.82\", \n . \"61.880001\", \"62.299999\", \"63.599998\", \"64.160004\", \"64.43\", \n . \"64.629997\", \"66.480003\", \"66.839996\", \"67.43\", \"68.529999\", \n . \"69.260002\", \"70.589996\", \"70.669998\", \"72.419998\", \"72.5\", \"72.68\", \n . \"73.099998\", \"74.160004\", \"74.790001\", \"75.269997\", \"75.809998\", \n . \"77.050003\", \"78.010002\", \"78.82\", \"81.650002\", \"83.559998\", \n . \"83.580002\", \"83.720001\", \"83.849998\", \"84.32\", \"84.389999\", \n . \"84.580002\", \"87.050003\", \"87.089996\", \"87.339996\", \"87.660004\", \n . \"88.889999\", \"89.75\", \"9.72\", \"90.370003\", \"91.480003\", \"92.790001\", \n . \"93.029999\", \"97.279999\", \"98.540001\", \"tpsa\"), class = \"factor\"), \n . na.rm = FALSE)", "2. stop(gettextf(\"%s not meaningful for factors\", sQuote(.Generic)))" ] } ], "source": [ "##And now we see how such simple settings affect our work - it just not work...\n", "sum(data_bad2$V1)" ] }, { "cell_type": "code", "execution_count": 35, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
    \n", "\t
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\n" ], "text/latex": [ "\\begin{enumerate*}\n", "\\item 210\n", "\\item 135\n", "\\end{enumerate*}\n" ], "text/markdown": [ "1. 210\n", "2. 135\n", "\n", "\n" ], "text/plain": [ "[1] 210 135" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Of course we expect to have one more row\n", "dim(data_bad2)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Split data into train-test pairs" ] }, { "cell_type": "code", "execution_count": 36, "metadata": { "scrolled": true }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "Loading required package: lattice\n", "Loading required package: ggplot2\n", "Warning message:\n", "“package ‘ggplot2’ was built under R version 3.6.3”" ] }, { "data": { "text/html": [ "$Resample1 =
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\n" ], "text/latex": [ "\\textbf{\\$Resample1} = \\begin{enumerate*}\n", "\\item 1\n", "\\item 2\n", "\\item 4\n", "\\item 5\n", "\\item 6\n", "\\item 8\n", "\\item 9\n", "\\item 10\n", "\\item 11\n", "\\item 12\n", "\\item 13\n", "\\item 14\n", "\\item 15\n", "\\item 16\n", "\\item 17\n", "\\item 18\n", "\\item 19\n", "\\item 20\n", "\\item 21\n", "\\item 22\n", "\\item 23\n", "\\item 25\n", "\\item 26\n", "\\item 28\n", "\\item 30\n", "\\item 31\n", "\\item 33\n", "\\item 34\n", "\\item 35\n", "\\item 37\n", "\\item 38\n", "\\item 39\n", "\\item 40\n", "\\item 41\n", "\\item 43\n", "\\item 44\n", "\\item 45\n", "\\item 46\n", "\\item 47\n", "\\item 49\n", "\\item 50\n", "\\item 51\n", "\\item 52\n", "\\item 53\n", "\\item 54\n", "\\item 55\n", "\\item 56\n", "\\item 57\n", "\\item 60\n", "\\item 61\n", "\\item 63\n", "\\item 64\n", "\\item 66\n", "\\item 67\n", "\\item 68\n", "\\item 69\n", "\\item 70\n", "\\item 72\n", "\\item 74\n", "\\item 75\n", "\\item 76\n", "\\item 77\n", "\\item 78\n", "\\item 79\n", "\\item 80\n", "\\item 81\n", "\\item 83\n", "\\item 84\n", "\\item 85\n", "\\item 86\n", "\\item 88\n", "\\item 89\n", "\\item 90\n", "\\item 92\n", "\\item 93\n", "\\item 94\n", "\\item 96\n", "\\item 97\n", "\\item 98\n", "\\item 99\n", "\\item 100\n", "\\item 103\n", "\\item 104\n", "\\item 105\n", "\\item 107\n", "\\item 108\n", "\\item 109\n", "\\item 110\n", "\\item 111\n", "\\item 112\n", "\\item 113\n", "\\item 116\n", "\\item 117\n", "\\item 118\n", "\\item 119\n", "\\item 120\n", "\\item 123\n", "\\item 124\n", "\\item 125\n", "\\item 126\n", "\\item 128\n", "\\item 130\n", "\\item 132\n", "\\item 133\n", "\\item 134\n", "\\item 135\n", "\\item 136\n", "\\item 137\n", "\\item 139\n", "\\item 140\n", "\\item 141\n", "\\item 142\n", "\\item 143\n", "\\item 144\n", "\\item 145\n", "\\item 147\n", "\\item 148\n", "\\item 149\n", "\\item 150\n", "\\item 151\n", "\\item 152\n", "\\item 153\n", "\\item 154\n", "\\item 155\n", "\\item 156\n", "\\item 157\n", "\\item 158\n", "\\item 159\n", "\\item 160\n", "\\item 162\n", "\\item 163\n", "\\item 164\n", "\\item 165\n", "\\item 166\n", "\\item 167\n", "\\item 168\n", "\\item 170\n", "\\item 171\n", "\\item 172\n", "\\item 173\n", "\\item 174\n", "\\item 175\n", "\\item 176\n", "\\item 177\n", "\\item 178\n", "\\item 179\n", "\\item 180\n", "\\item 181\n", "\\item 183\n", "\\item 184\n", "\\item 185\n", "\\item 186\n", "\\item 187\n", "\\item 188\n", "\\item 189\n", "\\item 190\n", "\\item 191\n", "\\item 192\n", "\\item 193\n", "\\item 196\n", "\\item 197\n", "\\item 198\n", "\\item 199\n", "\\item 200\n", "\\item 201\n", "\\item 202\n", "\\item 203\n", "\\item 206\n", "\\end{enumerate*}\n" ], "text/markdown": [ "**$Resample1** = 1. 1\n", "2. 2\n", "3. 4\n", "4. 5\n", "5. 6\n", "6. 8\n", "7. 9\n", "8. 10\n", "9. 11\n", "10. 12\n", "11. 13\n", "12. 14\n", "13. 15\n", "14. 16\n", "15. 17\n", "16. 18\n", "17. 19\n", "18. 20\n", "19. 21\n", "20. 22\n", "21. 23\n", "22. 25\n", "23. 26\n", "24. 28\n", "25. 30\n", "26. 31\n", "27. 33\n", "28. 34\n", "29. 35\n", "30. 37\n", "31. 38\n", "32. 39\n", "33. 40\n", "34. 41\n", "35. 43\n", "36. 44\n", "37. 45\n", "38. 46\n", "39. 47\n", "40. 49\n", "41. 50\n", "42. 51\n", "43. 52\n", "44. 53\n", "45. 54\n", "46. 55\n", "47. 56\n", "48. 57\n", "49. 60\n", "50. 61\n", "51. 63\n", "52. 64\n", "53. 66\n", "54. 67\n", "55. 68\n", "56. 69\n", "57. 70\n", "58. 72\n", "59. 74\n", "60. 75\n", "61. 76\n", "62. 77\n", "63. 78\n", "64. 79\n", "65. 80\n", "66. 81\n", "67. 83\n", "68. 84\n", "69. 85\n", "70. 86\n", "71. 88\n", "72. 89\n", "73. 90\n", "74. 92\n", "75. 93\n", "76. 94\n", "77. 96\n", "78. 97\n", "79. 98\n", "80. 99\n", "81. 100\n", "82. 103\n", "83. 104\n", "84. 105\n", "85. 107\n", "86. 108\n", "87. 109\n", "88. 110\n", "89. 111\n", "90. 112\n", "91. 113\n", "92. 116\n", "93. 117\n", "94. 118\n", "95. 119\n", "96. 120\n", "97. 123\n", "98. 124\n", "99. 125\n", "100. 126\n", "101. 128\n", "102. 130\n", "103. 132\n", "104. 133\n", "105. 134\n", "106. 135\n", "107. 136\n", "108. 137\n", "109. 139\n", "110. 140\n", "111. 141\n", "112. 142\n", "113. 143\n", "114. 144\n", "115. 145\n", "116. 147\n", "117. 148\n", "118. 149\n", "119. 150\n", "120. 151\n", "121. 152\n", "122. 153\n", "123. 154\n", "124. 155\n", "125. 156\n", "126. 157\n", "127. 158\n", "128. 159\n", "129. 160\n", "130. 162\n", "131. 163\n", "132. 164\n", "133. 165\n", "134. 166\n", "135. 167\n", "136. 168\n", "137. 170\n", "138. 171\n", "139. 172\n", "140. 173\n", "141. 174\n", "142. 175\n", "143. 176\n", "144. 177\n", "145. 178\n", "146. 179\n", "147. 180\n", "148. 181\n", "149. 183\n", "150. 184\n", "151. 185\n", "152. 186\n", "153. 187\n", "154. 188\n", "155. 189\n", "156. 190\n", "157. 191\n", "158. 192\n", "159. 193\n", "160. 196\n", "161. 197\n", "162. 198\n", "163. 199\n", "164. 200\n", "165. 201\n", "166. 202\n", "167. 203\n", "168. 206\n", "\n", "\n" ], "text/plain": [ "$Resample1\n", " [1] 1 2 4 5 6 8 9 10 11 12 13 14 15 16 17 18 19 20\n", " [19] 21 22 23 25 26 28 30 31 33 34 35 37 38 39 40 41 43 44\n", " [37] 45 46 47 49 50 51 52 53 54 55 56 57 60 61 63 64 66 67\n", " [55] 68 69 70 72 74 75 76 77 78 79 80 81 83 84 85 86 88 89\n", " [73] 90 92 93 94 96 97 98 99 100 103 104 105 107 108 109 110 111 112\n", " [91] 113 116 117 118 119 120 123 124 125 126 128 130 132 133 134 135 136 137\n", "[109] 139 140 141 142 143 144 145 147 148 149 150 151 152 153 154 155 156 157\n", "[127] 158 159 160 162 163 164 165 166 167 168 170 171 172 173 174 175 176 177\n", "[145] 178 179 180 181 183 184 185 186 187 188 189 190 191 192 193 196 197 198\n", "[163] 199 200 201 202 203 206\n" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Load library\n", "library(caret)\n", "\n", "set.seed(1234) ##Please check what will happen if we will not set seed\n", "\n", "##Let's get \"random\" row numbers for trainig data\n", "trainIndex <- createDataPartition(data$logBBB, p = .8, list=TRUE)\n", "\n", "trainIndex" ] }, { "cell_type": "code", "execution_count": 37, "metadata": {}, "outputs": [], "source": [ "##Having rows numbers we are capable to split dataset into training part and testing part\n", "train_data<-data[trainIndex$Resample1,]\n", "test_data<-data[-trainIndex$Resample1,]" ] }, { "cell_type": "code", "execution_count": 38, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
    \n", "\t
  1. 168
    2. \n", "\t
  2. 135
    3. \n", "
\n" ], "text/latex": [ "\\begin{enumerate*}\n", "\\item 168\n", "\\item 135\n", "\\end{enumerate*}\n" ], "text/markdown": [ "1. 168\n", "2. 135\n", "\n", "\n" ], "text/plain": [ "[1] 168 135" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "dim(train_data)" ] }, { "cell_type": "code", "execution_count": 39, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
    \n", "\t
  1. 40
    2. \n", "\t
  2. 135
    3. \n", "
\n" ], "text/latex": [ "\\begin{enumerate*}\n", "\\item 40\n", "\\item 135\n", "\\end{enumerate*}\n" ], "text/markdown": [ "1. 40\n", "2. 135\n", "\n", "\n" ], "text/plain": [ "[1] 40 135" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "dim(test_data)" ] }, { "cell_type": "code", "execution_count": 40, "metadata": {}, "outputs": [], "source": [ "##Why not to save out datasets into files for future use?\n", "write.csv(train_data, file=\"BBB_data_no1.csv\", row.names=FALSE)\n", "write.csv(test_data, file=\"t-BBB_data_no1.csv\", row.names=FALSE)" ] }, { "attachments": {}, "cell_type": "markdown", "metadata": {}, "source": [ "That was basic example of data split. Let's make some more advanced split according to k-CV mode.\n", "\n", "![CV.png](img/CV.png)\n", "\n", "Source: https://scikit-learn.org/stable/modules/cross_validation.html" ] }, { "cell_type": "code", "execution_count": 41, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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  19. 185
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$Fold02
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  2. 6
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\n", "
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$Fold03
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  3. 40
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    21. \n", "
\n", "
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$Fold04
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  2. 26
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  18. 186
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  19. 190
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    21. \n", "
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$Fold05
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    21. \n", "
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$Fold06
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  1. 5
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  3. 22
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  20. 173
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  21. 182
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    23. \n", "
\n", "
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$Fold07
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  1. 2
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  2. 19
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  3. 27
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$Fold08
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$Fold09
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  18. 154
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$Fold10
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\n" ], "text/latex": [ "\\begin{description}\n", "\\item[\\$Fold01] \\begin{enumerate*}\n", "\\item 35\n", "\\item 81\n", "\\item 105\n", "\\item 106\n", "\\item 107\n", "\\item 118\n", "\\item 126\n", "\\item 146\n", "\\item 149\n", "\\item 151\n", "\\item 158\n", "\\item 160\n", "\\item 161\n", "\\item 169\n", "\\item 170\n", "\\item 171\n", "\\item 172\n", "\\item 179\n", "\\item 185\n", "\\item 192\n", "\\item 200\n", "\\end{enumerate*}\n", "\n", "\\item[\\$Fold02] \\begin{enumerate*}\n", "\\item 4\n", "\\item 6\n", "\\item 11\n", "\\item 23\n", "\\item 29\n", "\\item 32\n", "\\item 45\n", "\\item 58\n", "\\item 92\n", "\\item 98\n", "\\item 102\n", "\\item 114\n", "\\item 128\n", "\\item 150\n", "\\item 153\n", "\\item 156\n", "\\item 157\n", "\\item 193\n", "\\item 201\n", "\\item 207\n", "\\end{enumerate*}\n", "\n", "\\item[\\$Fold03] \\begin{enumerate*}\n", "\\item 9\n", "\\item 38\n", "\\item 40\n", "\\item 51\n", "\\item 70\n", "\\item 89\n", "\\item 93\n", "\\item 94\n", "\\item 117\n", "\\item 127\n", "\\item 138\n", "\\item 140\n", "\\item 144\n", "\\item 145\n", "\\item 148\n", "\\item 162\n", "\\item 176\n", "\\item 184\n", "\\item 191\n", "\\item 208\n", "\\end{enumerate*}\n", "\n", "\\item[\\$Fold04] \\begin{enumerate*}\n", "\\item 17\n", "\\item 26\n", "\\item 37\n", "\\item 47\n", "\\item 49\n", "\\item 55\n", "\\item 68\n", "\\item 88\n", "\\item 91\n", "\\item 111\n", "\\item 115\n", "\\item 123\n", "\\item 131\n", "\\item 142\n", "\\item 164\n", "\\item 177\n", "\\item 178\n", "\\item 186\n", "\\item 190\n", "\\item 206\n", "\\end{enumerate*}\n", "\n", "\\item[\\$Fold05] \\begin{enumerate*}\n", "\\item 14\n", "\\item 15\n", "\\item 21\n", "\\item 30\n", "\\item 46\n", "\\item 53\n", "\\item 56\n", "\\item 63\n", "\\item 65\n", "\\item 77\n", "\\item 95\n", "\\item 97\n", "\\item 100\n", "\\item 116\n", "\\item 121\n", "\\item 122\n", "\\item 133\n", "\\item 166\n", "\\item 180\n", "\\item 196\n", "\\end{enumerate*}\n", "\n", "\\item[\\$Fold06] \\begin{enumerate*}\n", "\\item 5\n", "\\item 16\n", "\\item 22\n", "\\item 31\n", "\\item 39\n", "\\item 48\n", "\\item 54\n", "\\item 61\n", "\\item 62\n", "\\item 69\n", "\\item 71\n", "\\item 80\n", "\\item 86\n", "\\item 90\n", "\\item 101\n", "\\item 108\n", "\\item 137\n", "\\item 141\n", "\\item 143\n", "\\item 173\n", "\\item 182\n", "\\item 187\n", "\\end{enumerate*}\n", "\n", "\\item[\\$Fold07] \\begin{enumerate*}\n", "\\item 2\n", "\\item 19\n", "\\item 27\n", "\\item 33\n", "\\item 34\n", "\\item 44\n", "\\item 72\n", "\\item 73\n", "\\item 82\n", "\\item 96\n", "\\item 99\n", "\\item 104\n", "\\item 109\n", "\\item 113\n", "\\item 125\n", "\\item 130\n", "\\item 167\n", "\\item 175\n", "\\item 197\n", "\\item 198\n", "\\item 204\n", "\\end{enumerate*}\n", "\n", "\\item[\\$Fold08] \\begin{enumerate*}\n", "\\item 1\n", "\\item 3\n", "\\item 25\n", "\\item 52\n", "\\item 59\n", "\\item 60\n", "\\item 78\n", "\\item 79\n", "\\item 110\n", "\\item 112\n", "\\item 120\n", "\\item 129\n", "\\item 135\n", "\\item 136\n", "\\item 139\n", "\\item 163\n", "\\item 165\n", "\\item 183\n", "\\item 202\n", "\\item 203\n", "\\end{enumerate*}\n", "\n", "\\item[\\$Fold09] \\begin{enumerate*}\n", "\\item 7\n", "\\item 8\n", "\\item 10\n", "\\item 13\n", "\\item 18\n", "\\item 20\n", "\\item 42\n", "\\item 43\n", "\\item 57\n", "\\item 66\n", "\\item 67\n", "\\item 74\n", "\\item 84\n", "\\item 87\n", "\\item 103\n", "\\item 119\n", "\\item 124\n", "\\item 154\n", "\\item 194\n", "\\item 205\n", "\\end{enumerate*}\n", "\n", "\\item[\\$Fold10] \\begin{enumerate*}\n", "\\item 12\n", "\\item 24\n", "\\item 28\n", "\\item 36\n", "\\item 41\n", "\\item 50\n", "\\item 64\n", "\\item 75\n", "\\item 76\n", "\\item 83\n", "\\item 85\n", "\\item 132\n", "\\item 134\n", "\\item 147\n", "\\item 152\n", "\\item 155\n", "\\item 159\n", "\\item 168\n", "\\item 174\n", "\\item 181\n", "\\item 188\n", "\\item 189\n", "\\item 195\n", "\\item 199\n", "\\end{enumerate*}\n", "\n", "\\end{description}\n" ], "text/markdown": [ "$Fold01\n", ": 1. 35\n", "2. 81\n", "3. 105\n", "4. 106\n", "5. 107\n", "6. 118\n", "7. 126\n", "8. 146\n", "9. 149\n", "10. 151\n", "11. 158\n", "12. 160\n", "13. 161\n", "14. 169\n", "15. 170\n", "16. 171\n", "17. 172\n", "18. 179\n", "19. 185\n", "20. 192\n", "21. 200\n", "\n", "\n", "\n", "$Fold02\n", ": 1. 4\n", "2. 6\n", "3. 11\n", "4. 23\n", "5. 29\n", "6. 32\n", "7. 45\n", "8. 58\n", "9. 92\n", "10. 98\n", "11. 102\n", "12. 114\n", "13. 128\n", "14. 150\n", "15. 153\n", "16. 156\n", "17. 157\n", "18. 193\n", "19. 201\n", "20. 207\n", "\n", "\n", "\n", "$Fold03\n", ": 1. 9\n", "2. 38\n", "3. 40\n", "4. 51\n", "5. 70\n", "6. 89\n", "7. 93\n", "8. 94\n", "9. 117\n", "10. 127\n", "11. 138\n", "12. 140\n", "13. 144\n", "14. 145\n", "15. 148\n", "16. 162\n", "17. 176\n", "18. 184\n", "19. 191\n", "20. 208\n", "\n", "\n", "\n", "$Fold04\n", ": 1. 17\n", "2. 26\n", "3. 37\n", "4. 47\n", "5. 49\n", "6. 55\n", "7. 68\n", "8. 88\n", "9. 91\n", "10. 111\n", "11. 115\n", "12. 123\n", "13. 131\n", "14. 142\n", "15. 164\n", "16. 177\n", "17. 178\n", "18. 186\n", "19. 190\n", "20. 206\n", "\n", "\n", "\n", "$Fold05\n", ": 1. 14\n", "2. 15\n", "3. 21\n", "4. 30\n", "5. 46\n", "6. 53\n", "7. 56\n", "8. 63\n", "9. 65\n", "10. 77\n", "11. 95\n", "12. 97\n", "13. 100\n", "14. 116\n", "15. 121\n", "16. 122\n", "17. 133\n", "18. 166\n", "19. 180\n", "20. 196\n", "\n", "\n", "\n", "$Fold06\n", ": 1. 5\n", "2. 16\n", "3. 22\n", "4. 31\n", "5. 39\n", "6. 48\n", "7. 54\n", "8. 61\n", "9. 62\n", "10. 69\n", "11. 71\n", "12. 80\n", "13. 86\n", "14. 90\n", "15. 101\n", "16. 108\n", "17. 137\n", "18. 141\n", "19. 143\n", "20. 173\n", "21. 182\n", "22. 187\n", "\n", "\n", "\n", "$Fold07\n", ": 1. 2\n", "2. 19\n", "3. 27\n", "4. 33\n", "5. 34\n", "6. 44\n", "7. 72\n", "8. 73\n", "9. 82\n", "10. 96\n", "11. 99\n", "12. 104\n", "13. 109\n", "14. 113\n", "15. 125\n", "16. 130\n", "17. 167\n", "18. 175\n", "19. 197\n", 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158 160 161 169 170 171 172 179 185\n", "[20] 192 200\n", "\n", "$Fold02\n", " [1] 4 6 11 23 29 32 45 58 92 98 102 114 128 150 153 156 157 193 201\n", "[20] 207\n", "\n", "$Fold03\n", " [1] 9 38 40 51 70 89 93 94 117 127 138 140 144 145 148 162 176 184 191\n", "[20] 208\n", "\n", "$Fold04\n", " [1] 17 26 37 47 49 55 68 88 91 111 115 123 131 142 164 177 178 186 190\n", "[20] 206\n", "\n", "$Fold05\n", " [1] 14 15 21 30 46 53 56 63 65 77 95 97 100 116 121 122 133 166 180\n", "[20] 196\n", "\n", "$Fold06\n", " [1] 5 16 22 31 39 48 54 61 62 69 71 80 86 90 101 108 137 141 143\n", "[20] 173 182 187\n", "\n", "$Fold07\n", " [1] 2 19 27 33 34 44 72 73 82 96 99 104 109 113 125 130 167 175 197\n", "[20] 198 204\n", "\n", "$Fold08\n", " [1] 1 3 25 52 59 60 78 79 110 112 120 129 135 136 139 163 165 183 202\n", "[20] 203\n", "\n", "$Fold09\n", " [1] 7 8 10 13 18 20 42 43 57 66 67 74 84 87 103 119 124 154 194\n", "[20] 205\n", "\n", "$Fold10\n", " [1] 12 24 28 36 41 50 64 75 76 83 85 132 134 147 152 155 159 168 174\n", "[20] 181 188 189 195 199\n" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "set.seed(1234) ##Again...\n", "\n", "foldIndex <- createFolds(data$logBBB, k = 10, returnTrain = FALSE)\n", "\n", "foldIndex" ] }, { "cell_type": "code", "execution_count": 42, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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Fold1020
\n", "\t\t
181
\n", "\t
Fold0621
\n", "\t\t
182
\n", "\t
Fold0818
\n", "\t\t
183
\n", "\t
Fold0318
\n", "\t\t
184
\n", "\t
Fold0119
\n", "\t\t
185
\n", "\t
Fold0418
\n", "\t\t
186
\n", "\t
Fold0622
\n", "\t\t
187
\n", "\t
Fold1021
\n", "\t\t
188
\n", "\t
Fold1022
\n", "\t\t
189
\n", "\t
Fold0419
\n", "\t\t
190
\n", "\t
Fold0319
\n", "\t\t
191
\n", "\t
Fold0120
\n", "\t\t
192
\n", "\t
Fold0218
\n", "\t\t
193
\n", "\t
Fold0919
\n", "\t\t
194
\n", "\t
Fold1023
\n", "\t\t
195
\n", "\t
Fold0520
\n", "\t\t
196
\n", "\t
Fold0719
\n", "\t\t
197
\n", "\t
Fold0720
\n", "\t\t
198
\n", "\t
Fold1024
\n", "\t\t
199
\n", "\t
Fold0121
\n", "\t\t
200
\n", "\t
Fold0219
\n", "\t\t
201
\n", "\t
Fold0819
\n", "\t\t
202
\n", "\t
Fold0820
\n", "\t\t
203
\n", "\t
Fold0721
\n", "\t\t
204
\n", "\t
Fold0920
\n", "\t\t
205
\n", "\t
Fold0420
\n", "\t\t
206
\n", "\t
Fold0220
\n", "\t\t
207
\n", "\t
Fold0320
\n", "\t\t
208
\n", "
\n" ], "text/latex": [ "\\begin{description*}\n", "\\item[Fold081] 1\n", "\\item[Fold071] 2\n", "\\item[Fold082] 3\n", "\\item[Fold021] 4\n", "\\item[Fold061] 5\n", "\\item[Fold022] 6\n", "\\item[Fold091] 7\n", "\\item[Fold092] 8\n", "\\item[Fold031] 9\n", "\\item[Fold093] 10\n", "\\item[Fold023] 11\n", "\\item[Fold101] 12\n", "\\item[Fold094] 13\n", "\\item[Fold051] 14\n", "\\item[Fold052] 15\n", "\\item[Fold062] 16\n", "\\item[Fold041] 17\n", "\\item[Fold095] 18\n", "\\item[Fold072] 19\n", "\\item[Fold096] 20\n", "\\item[Fold053] 21\n", "\\item[Fold063] 22\n", "\\item[Fold024] 23\n", "\\item[Fold102] 24\n", "\\item[Fold083] 25\n", "\\item[Fold042] 26\n", "\\item[Fold073] 27\n", "\\item[Fold103] 28\n", "\\item[Fold025] 29\n", "\\item[Fold054] 30\n", "\\item[Fold064] 31\n", "\\item[Fold026] 32\n", "\\item[Fold074] 33\n", "\\item[Fold075] 34\n", "\\item[Fold011] 35\n", "\\item[Fold104] 36\n", "\\item[Fold043] 37\n", "\\item[Fold032] 38\n", "\\item[Fold065] 39\n", "\\item[Fold033] 40\n", "\\item[Fold105] 41\n", "\\item[Fold097] 42\n", "\\item[Fold098] 43\n", "\\item[Fold076] 44\n", "\\item[Fold027] 45\n", "\\item[Fold055] 46\n", "\\item[Fold044] 47\n", "\\item[Fold066] 48\n", "\\item[Fold045] 49\n", "\\item[Fold106] 50\n", "\\item[Fold034] 51\n", "\\item[Fold084] 52\n", "\\item[Fold056] 53\n", "\\item[Fold067] 54\n", "\\item[Fold046] 55\n", "\\item[Fold057] 56\n", "\\item[Fold099] 57\n", "\\item[Fold028] 58\n", "\\item[Fold085] 59\n", "\\item[Fold086] 60\n", "\\item[Fold068] 61\n", "\\item[Fold069] 62\n", "\\item[Fold058] 63\n", "\\item[Fold107] 64\n", "\\item[Fold059] 65\n", "\\item[Fold0910] 66\n", "\\item[Fold0911] 67\n", "\\item[Fold047] 68\n", "\\item[Fold0610] 69\n", "\\item[Fold035] 70\n", "\\item[Fold0611] 71\n", "\\item[Fold077] 72\n", "\\item[Fold078] 73\n", "\\item[Fold0912] 74\n", "\\item[Fold108] 75\n", "\\item[Fold109] 76\n", "\\item[Fold0510] 77\n", "\\item[Fold087] 78\n", "\\item[Fold088] 79\n", "\\item[Fold0612] 80\n", "\\item[Fold012] 81\n", "\\item[Fold079] 82\n", "\\item[Fold1010] 83\n", "\\item[Fold0913] 84\n", "\\item[Fold1011] 85\n", "\\item[Fold0613] 86\n", "\\item[Fold0914] 87\n", "\\item[Fold048] 88\n", "\\item[Fold036] 89\n", "\\item[Fold0614] 90\n", "\\item[Fold049] 91\n", "\\item[Fold029] 92\n", "\\item[Fold037] 93\n", "\\item[Fold038] 94\n", "\\item[Fold0511] 95\n", "\\item[Fold0710] 96\n", "\\item[Fold0512] 97\n", "\\item[Fold0210] 98\n", "\\item[Fold0711] 99\n", "\\item[Fold0513] 100\n", "\\item[Fold0615] 101\n", "\\item[Fold0211] 102\n", "\\item[Fold0915] 103\n", "\\item[Fold0712] 104\n", "\\item[Fold013] 105\n", "\\item[Fold014] 106\n", "\\item[Fold015] 107\n", "\\item[Fold0616] 108\n", "\\item[Fold0713] 109\n", "\\item[Fold089] 110\n", "\\item[Fold0410] 111\n", "\\item[Fold0810] 112\n", "\\item[Fold0714] 113\n", "\\item[Fold0212] 114\n", "\\item[Fold0411] 115\n", "\\item[Fold0514] 116\n", "\\item[Fold039] 117\n", "\\item[Fold016] 118\n", "\\item[Fold0916] 119\n", "\\item[Fold0811] 120\n", "\\item[Fold0515] 121\n", "\\item[Fold0516] 122\n", "\\item[Fold0412] 123\n", "\\item[Fold0917] 124\n", "\\item[Fold0715] 125\n", "\\item[Fold017] 126\n", "\\item[Fold0310] 127\n", "\\item[Fold0213] 128\n", "\\item[Fold0812] 129\n", "\\item[Fold0716] 130\n", "\\item[Fold0413] 131\n", "\\item[Fold1012] 132\n", "\\item[Fold0517] 133\n", "\\item[Fold1013] 134\n", "\\item[Fold0813] 135\n", "\\item[Fold0814] 136\n", "\\item[Fold0617] 137\n", "\\item[Fold0311] 138\n", "\\item[Fold0815] 139\n", "\\item[Fold0312] 140\n", "\\item[Fold0618] 141\n", "\\item[Fold0414] 142\n", "\\item[Fold0619] 143\n", "\\item[Fold0313] 144\n", "\\item[Fold0314] 145\n", "\\item[Fold018] 146\n", "\\item[Fold1014] 147\n", "\\item[Fold0315] 148\n", "\\item[Fold019] 149\n", "\\item[Fold0214] 150\n", "\\item[Fold0110] 151\n", "\\item[Fold1015] 152\n", "\\item[Fold0215] 153\n", "\\item[Fold0918] 154\n", "\\item[Fold1016] 155\n", "\\item[Fold0216] 156\n", "\\item[Fold0217] 157\n", "\\item[Fold0111] 158\n", "\\item[Fold1017] 159\n", "\\item[Fold0112] 160\n", "\\item[Fold0113] 161\n", "\\item[Fold0316] 162\n", "\\item[Fold0816] 163\n", "\\item[Fold0415] 164\n", "\\item[Fold0817] 165\n", "\\item[Fold0518] 166\n", "\\item[Fold0717] 167\n", "\\item[Fold1018] 168\n", "\\item[Fold0114] 169\n", "\\item[Fold0115] 170\n", "\\item[Fold0116] 171\n", "\\item[Fold0117] 172\n", "\\item[Fold0620] 173\n", "\\item[Fold1019] 174\n", "\\item[Fold0718] 175\n", "\\item[Fold0317] 176\n", "\\item[Fold0416] 177\n", "\\item[Fold0417] 178\n", "\\item[Fold0118] 179\n", "\\item[Fold0519] 180\n", "\\item[Fold1020] 181\n", "\\item[Fold0621] 182\n", "\\item[Fold0818] 183\n", "\\item[Fold0318] 184\n", "\\item[Fold0119] 185\n", "\\item[Fold0418] 186\n", "\\item[Fold0622] 187\n", "\\item[Fold1021] 188\n", "\\item[Fold1022] 189\n", "\\item[Fold0419] 190\n", "\\item[Fold0319] 191\n", "\\item[Fold0120] 192\n", "\\item[Fold0218] 193\n", "\\item[Fold0919] 194\n", "\\item[Fold1023] 195\n", "\\item[Fold0520] 196\n", "\\item[Fold0719] 197\n", "\\item[Fold0720] 198\n", "\\item[Fold1024] 199\n", "\\item[Fold0121] 200\n", "\\item[Fold0219] 201\n", "\\item[Fold0819] 202\n", "\\item[Fold0820] 203\n", "\\item[Fold0721] 204\n", "\\item[Fold0920] 205\n", "\\item[Fold0420] 206\n", "\\item[Fold0220] 207\n", "\\item[Fold0320] 208\n", "\\end{description*}\n" ], "text/markdown": [ "Fold081\n", ": 1Fold071\n", ": 2Fold082\n", ": 3Fold021\n", ": 4Fold061\n", ": 5Fold022\n", ": 6Fold091\n", ": 7Fold092\n", ": 8Fold031\n", ": 9Fold093\n", ": 10Fold023\n", ": 11Fold101\n", ": 12Fold094\n", ": 13Fold051\n", ": 14Fold052\n", ": 15Fold062\n", ": 16Fold041\n", ": 17Fold095\n", ": 18Fold072\n", ": 19Fold096\n", ": 20Fold053\n", ": 21Fold063\n", ": 22Fold024\n", ": 23Fold102\n", ": 24Fold083\n", ": 25Fold042\n", ": 26Fold073\n", ": 27Fold103\n", ": 28Fold025\n", ": 29Fold054\n", ": 30Fold064\n", ": 31Fold026\n", ": 32Fold074\n", ": 33Fold075\n", ": 34Fold011\n", ": 35Fold104\n", ": 36Fold043\n", ": 37Fold032\n", ": 38Fold065\n", ": 39Fold033\n", ": 40Fold105\n", ": 41Fold097\n", ": 42Fold098\n", ": 43Fold076\n", ": 44Fold027\n", ": 45Fold055\n", ": 46Fold044\n", ": 47Fold066\n", ": 48Fold045\n", ": 49Fold106\n", ": 50Fold034\n", ": 51Fold084\n", ": 52Fold056\n", ": 53Fold067\n", ": 54Fold046\n", ": 55Fold057\n", ": 56Fold099\n", ": 57Fold028\n", ": 58Fold085\n", ": 59Fold086\n", ": 60Fold068\n", ": 61Fold069\n", ": 62Fold058\n", ": 63Fold107\n", ": 64Fold059\n", ": 65Fold0910\n", ": 66Fold0911\n", ": 67Fold047\n", ": 68Fold0610\n", ": 69Fold035\n", ": 70Fold0611\n", ": 71Fold077\n", ": 72Fold078\n", ": 73Fold0912\n", ": 74Fold108\n", ": 75Fold109\n", ": 76Fold0510\n", ": 77Fold087\n", ": 78Fold088\n", ": 79Fold0612\n", ": 80Fold012\n", ": 81Fold079\n", ": 82Fold1010\n", ": 83Fold0913\n", ": 84Fold1011\n", ": 85Fold0613\n", ": 86Fold0914\n", ": 87Fold048\n", ": 88Fold036\n", ": 89Fold0614\n", ": 90Fold049\n", ": 91Fold029\n", ": 92Fold037\n", ": 93Fold038\n", ": 94Fold0511\n", ": 95Fold0710\n", ": 96Fold0512\n", ": 97Fold0210\n", ": 98Fold0711\n", ": 99Fold0513\n", ": 100Fold0615\n", ": 101Fold0211\n", ": 102Fold0915\n", ": 103Fold0712\n", ": 104Fold013\n", ": 105Fold014\n", ": 106Fold015\n", ": 107Fold0616\n", ": 108Fold0713\n", ": 109Fold089\n", ": 110Fold0410\n", ": 111Fold0810\n", ": 112Fold0714\n", ": 113Fold0212\n", ": 114Fold0411\n", ": 115Fold0514\n", ": 116Fold039\n", ": 117Fold016\n", ": 118Fold0916\n", ": 119Fold0811\n", ": 120Fold0515\n", ": 121Fold0516\n", ": 122Fold0412\n", ": 123Fold0917\n", ": 124Fold0715\n", ": 125Fold017\n", ": 126Fold0310\n", ": 127Fold0213\n", ": 128Fold0812\n", ": 129Fold0716\n", ": 130Fold0413\n", ": 131Fold1012\n", ": 132Fold0517\n", ": 133Fold1013\n", ": 134Fold0813\n", ": 135Fold0814\n", ": 136Fold0617\n", ": 137Fold0311\n", ": 138Fold0815\n", ": 139Fold0312\n", ": 140Fold0618\n", ": 141Fold0414\n", ": 142Fold0619\n", ": 143Fold0313\n", ": 144Fold0314\n", ": 145Fold018\n", ": 146Fold1014\n", ": 147Fold0315\n", ": 148Fold019\n", ": 149Fold0214\n", ": 150Fold0110\n", ": 151Fold1015\n", ": 152Fold0215\n", ": 153Fold0918\n", ": 154Fold1016\n", ": 155Fold0216\n", ": 156Fold0217\n", ": 157Fold0111\n", ": 158Fold1017\n", ": 159Fold0112\n", ": 160Fold0113\n", ": 161Fold0316\n", ": 162Fold0816\n", ": 163Fold0415\n", ": 164Fold0817\n", ": 165Fold0518\n", ": 166Fold0717\n", ": 167Fold1018\n", ": 168Fold0114\n", ": 169Fold0115\n", ": 170Fold0116\n", ": 171Fold0117\n", ": 172Fold0620\n", ": 173Fold1019\n", ": 174Fold0718\n", ": 175Fold0317\n", ": 176Fold0416\n", ": 177Fold0417\n", ": 178Fold0118\n", ": 179Fold0519\n", ": 180Fold1020\n", ": 181Fold0621\n", ": 182Fold0818\n", ": 183Fold0318\n", ": 184Fold0119\n", ": 185Fold0418\n", ": 186Fold0622\n", ": 187Fold1021\n", ": 188Fold1022\n", ": 189Fold0419\n", ": 190Fold0319\n", ": 191Fold0120\n", ": 192Fold0218\n", ": 193Fold0919\n", ": 194Fold1023\n", ": 195Fold0520\n", ": 196Fold0719\n", ": 197Fold0720\n", ": 198Fold1024\n", ": 199Fold0121\n", ": 200Fold0219\n", ": 201Fold0819\n", ": 202Fold0820\n", ": 203Fold0721\n", ": 204Fold0920\n", ": 205Fold0420\n", ": 206Fold0220\n", ": 207Fold0320\n", ": 208\n", "\n" ], "text/plain": [ " Fold081 Fold071 Fold082 Fold021 Fold061 Fold022 Fold091 Fold092 \n", " 1 2 3 4 5 6 7 8 \n", " Fold031 Fold093 Fold023 Fold101 Fold094 Fold051 Fold052 Fold062 \n", " 9 10 11 12 13 14 15 16 \n", " Fold041 Fold095 Fold072 Fold096 Fold053 Fold063 Fold024 Fold102 \n", " 17 18 19 20 21 22 23 24 \n", " Fold083 Fold042 Fold073 Fold103 Fold025 Fold054 Fold064 Fold026 \n", " 25 26 27 28 29 30 31 32 \n", " Fold074 Fold075 Fold011 Fold104 Fold043 Fold032 Fold065 Fold033 \n", " 33 34 35 36 37 38 39 40 \n", " Fold105 Fold097 Fold098 Fold076 Fold027 Fold055 Fold044 Fold066 \n", " 41 42 43 44 45 46 47 48 \n", " Fold045 Fold106 Fold034 Fold084 Fold056 Fold067 Fold046 Fold057 \n", " 49 50 51 52 53 54 55 56 \n", " Fold099 Fold028 Fold085 Fold086 Fold068 Fold069 Fold058 Fold107 \n", " 57 58 59 60 61 62 63 64 \n", " Fold059 Fold0910 Fold0911 Fold047 Fold0610 Fold035 Fold0611 Fold077 \n", " 65 66 67 68 69 70 71 72 \n", " Fold078 Fold0912 Fold108 Fold109 Fold0510 Fold087 Fold088 Fold0612 \n", " 73 74 75 76 77 78 79 80 \n", " Fold012 Fold079 Fold1010 Fold0913 Fold1011 Fold0613 Fold0914 Fold048 \n", " 81 82 83 84 85 86 87 88 \n", " Fold036 Fold0614 Fold049 Fold029 Fold037 Fold038 Fold0511 Fold0710 \n", " 89 90 91 92 93 94 95 96 \n", "Fold0512 Fold0210 Fold0711 Fold0513 Fold0615 Fold0211 Fold0915 Fold0712 \n", " 97 98 99 100 101 102 103 104 \n", " Fold013 Fold014 Fold015 Fold0616 Fold0713 Fold089 Fold0410 Fold0810 \n", " 105 106 107 108 109 110 111 112 \n", "Fold0714 Fold0212 Fold0411 Fold0514 Fold039 Fold016 Fold0916 Fold0811 \n", " 113 114 115 116 117 118 119 120 \n", "Fold0515 Fold0516 Fold0412 Fold0917 Fold0715 Fold017 Fold0310 Fold0213 \n", " 121 122 123 124 125 126 127 128 \n", "Fold0812 Fold0716 Fold0413 Fold1012 Fold0517 Fold1013 Fold0813 Fold0814 \n", " 129 130 131 132 133 134 135 136 \n", "Fold0617 Fold0311 Fold0815 Fold0312 Fold0618 Fold0414 Fold0619 Fold0313 \n", " 137 138 139 140 141 142 143 144 \n", "Fold0314 Fold018 Fold1014 Fold0315 Fold019 Fold0214 Fold0110 Fold1015 \n", " 145 146 147 148 149 150 151 152 \n", "Fold0215 Fold0918 Fold1016 Fold0216 Fold0217 Fold0111 Fold1017 Fold0112 \n", " 153 154 155 156 157 158 159 160 \n", "Fold0113 Fold0316 Fold0816 Fold0415 Fold0817 Fold0518 Fold0717 Fold1018 \n", " 161 162 163 164 165 166 167 168 \n", "Fold0114 Fold0115 Fold0116 Fold0117 Fold0620 Fold1019 Fold0718 Fold0317 \n", " 169 170 171 172 173 174 175 176 \n", "Fold0416 Fold0417 Fold0118 Fold0519 Fold1020 Fold0621 Fold0818 Fold0318 \n", " 177 178 179 180 181 182 183 184 \n", "Fold0119 Fold0418 Fold0622 Fold1021 Fold1022 Fold0419 Fold0319 Fold0120 \n", " 185 186 187 188 189 190 191 192 \n", "Fold0218 Fold0919 Fold1023 Fold0520 Fold0719 Fold0720 Fold1024 Fold0121 \n", " 193 194 195 196 197 198 199 200 \n", "Fold0219 Fold0819 Fold0820 Fold0721 Fold0920 Fold0420 Fold0220 Fold0320 \n", " 201 202 203 204 205 206 207 208 " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Did we get what was expected? - check it.\n", "sort(unlist(foldIndex))\n", "##Seems to be right" ] }, { "cell_type": "code", "execution_count": 43, "metadata": { "scrolled": true }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ " [1] 35 81 105 106 107 118 126 146 149 151 158 160 161 169 170 171 172 179 185\n", "[20] 192 200\n", " [1] 4 6 11 23 29 32 45 58 92 98 102 114 128 150 153 156 157 193 201\n", "[20] 207\n", " [1] 9 38 40 51 70 89 93 94 117 127 138 140 144 145 148 162 176 184 191\n", "[20] 208\n", " [1] 17 26 37 47 49 55 68 88 91 111 115 123 131 142 164 177 178 186 190\n", "[20] 206\n", " [1] 14 15 21 30 46 53 56 63 65 77 95 97 100 116 121 122 133 166 180\n", "[20] 196\n", " [1] 5 16 22 31 39 48 54 61 62 69 71 80 86 90 101 108 137 141 143\n", "[20] 173 182 187\n", " [1] 2 19 27 33 34 44 72 73 82 96 99 104 109 113 125 130 167 175 197\n", "[20] 198 204\n", " [1] 1 3 25 52 59 60 78 79 110 112 120 129 135 136 139 163 165 183 202\n", "[20] 203\n", " [1] 7 8 10 13 18 20 42 43 57 66 67 74 84 87 103 119 124 154 194\n", "[20] 205\n", " [1] 12 24 28 36 41 50 64 75 76 83 85 132 134 147 152 155 159 168 174\n", "[20] 181 188 189 195 199\n" ] } ], "source": [ "##Let's split dataset into \n", "loop<-1\n", "for(i in foldIndex){\n", " print(i)\n", " \n", " ##Create training subset, name for file and file itself\n", " train_data<-data[-i,]\n", " name<-paste(\"cv_BBB_data_no\", loop, \".csv\", sep=\"\")\n", " write.csv(train_data, name, row.names=FALSE)\n", " \n", " ##Create test subset, name for file and file itself\n", " t_name<-paste(\"t-cv_BBB_data_no\", loop, \".csv\", sep=\"\")\n", " test_data<-data[i,]\n", " write.csv(test_data, t_name, row.names=FALSE)\n", " \n", " ##Increase loop variable by 1 to not overwrite just created files.\n", " loop<-loop+1 \n", "}\n" ] }, { "cell_type": "code", "execution_count": 44, "metadata": {}, "outputs": [], "source": [ "##It's also good to know what is inside files so save row numbers for every fold\n", "track_record<-as.matrix(foldIndex, row.names=names(foldIndex))\n", "write.table(track_record, file=\"track_record.txt\", row.names=TRUE) " ] }, { "cell_type": "code", "execution_count": 45, "metadata": { "scrolled": true }, "outputs": [ { "data": { "text/html": [ "\n", "\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\n", "
Fold0135, 81, 105, 106, 107, 118, 126, 146, 149, 151, 158, 160, 161, 169, 170, 171, 172, 179, 185, 192, 200
Fold024, 6, 11, 23, 29, 32, 45, 58, 92, 98, 102, 114, 128, 150, 153, 156, 157, 193, 201, 207
Fold039, 38, 40, 51, 70, 89, 93, 94, 117, 127, 138, 140, 144, 145, 148, 162, 176, 184, 191, 208
Fold0417, 26, 37, 47, 49, 55, 68, 88, 91, 111, 115, 123, 131, 142, 164, 177, 178, 186, 190, 206
Fold0514, 15, 21, 30, 46, 53, 56, 63, 65, 77, 95, 97, 100, 116, 121, 122, 133, 166, 180, 196
Fold065, 16, 22, 31, 39, 48, 54, 61, 62, 69, 71, 80, 86, 90, 101, 108, 137, 141, 143, 173, 182, 187
Fold072, 19, 27, 33, 34, 44, 72, 73, 82, 96, 99, 104, 109, 113, 125, 130, 167, 175, 197, 198, 204
Fold081, 3, 25, 52, 59, 60, 78, 79, 110, 112, 120, 129, 135, 136, 139, 163, 165, 183, 202, 203
Fold097, 8, 10, 13, 18, 20, 42, 43, 57, 66, 67, 74, 84, 87, 103, 119, 124, 154, 194, 205
Fold1012, 24, 28, 36, 41, 50, 64, 75, 76, 83, 85, 132, 134, 147, 152, 155, 159, 168, 174, 181, 188, 189, 195, 199
\n" ], "text/latex": [ "\\begin{tabular}{r|l}\n", "\tFold01 & 35, 81, 105, 106, 107, 118, 126, 146, 149, 151, 158, 160, 161, 169, 170, 171, 172, 179, 185, 192, 200\\\\\n", "\tFold02 & 4, 6, 11, 23, 29, 32, 45, 58, 92, 98, 102, 114, 128, 150, 153, 156, 157, 193, 201, 207\\\\\n", "\tFold03 & 9, 38, 40, 51, 70, 89, 93, 94, 117, 127, 138, 140, 144, 145, 148, 162, 176, 184, 191, 208\\\\\n", "\tFold04 & 17, 26, 37, 47, 49, 55, 68, 88, 91, 111, 115, 123, 131, 142, 164, 177, 178, 186, 190, 206\\\\\n", "\tFold05 & 14, 15, 21, 30, 46, 53, 56, 63, 65, 77, 95, 97, 100, 116, 121, 122, 133, 166, 180, 196\\\\\n", "\tFold06 & 5, 16, 22, 31, 39, 48, 54, 61, 62, 69, 71, 80, 86, 90, 101, 108, 137, 141, 143, 173, 182, 187\\\\\n", "\tFold07 & 2, 19, 27, 33, 34, 44, 72, 73, 82, 96, 99, 104, 109, 113, 125, 130, 167, 175, 197, 198, 204\\\\\n", "\tFold08 & 1, 3, 25, 52, 59, 60, 78, 79, 110, 112, 120, 129, 135, 136, 139, 163, 165, 183, 202, 203\\\\\n", "\tFold09 & 7, 8, 10, 13, 18, 20, 42, 43, 57, 66, 67, 74, 84, 87, 103, 119, 124, 154, 194, 205\\\\\n", "\tFold10 & 12, 24, 28, 36, 41, 50, 64, 75, 76, 83, 85, 132, 134, 147, 152, 155, 159, 168, 174, 181, 188, 189, 195, 199\\\\\n", "\\end{tabular}\n" ], "text/markdown": [ "\n", "| Fold01 | 35, 81, 105, 106, 107, 118, 126, 146, 149, 151, 158, 160, 161, 169, 170, 171, 172, 179, 185, 192, 200 |\n", "| Fold02 | 4, 6, 11, 23, 29, 32, 45, 58, 92, 98, 102, 114, 128, 150, 153, 156, 157, 193, 201, 207 |\n", "| Fold03 | 9, 38, 40, 51, 70, 89, 93, 94, 117, 127, 138, 140, 144, 145, 148, 162, 176, 184, 191, 208 |\n", "| Fold04 | 17, 26, 37, 47, 49, 55, 68, 88, 91, 111, 115, 123, 131, 142, 164, 177, 178, 186, 190, 206 |\n", "| Fold05 | 14, 15, 21, 30, 46, 53, 56, 63, 65, 77, 95, 97, 100, 116, 121, 122, 133, 166, 180, 196 |\n", "| Fold06 | 5, 16, 22, 31, 39, 48, 54, 61, 62, 69, 71, 80, 86, 90, 101, 108, 137, 141, 143, 173, 182, 187 |\n", "| Fold07 | 2, 19, 27, 33, 34, 44, 72, 73, 82, 96, 99, 104, 109, 113, 125, 130, 167, 175, 197, 198, 204 |\n", "| Fold08 | 1, 3, 25, 52, 59, 60, 78, 79, 110, 112, 120, 129, 135, 136, 139, 163, 165, 183, 202, 203 |\n", "| Fold09 | 7, 8, 10, 13, 18, 20, 42, 43, 57, 66, 67, 74, 84, 87, 103, 119, 124, 154, 194, 205 |\n", "| Fold10 | 12, 24, 28, 36, 41, 50, 64, 75, 76, 83, 85, 132, 134, 147, 152, 155, 159, 168, 174, 181, 188, 189, 195, 199 |\n", "\n" ], "text/plain": [ " [,1] \n", "Fold01 35, 81, 105, 106, 107, 118, 126, 146, 149, 151, 158, 160, 161, 169, 170, 171, 172, 179, 185, 192, 200 \n", "Fold02 4, 6, 11, 23, 29, 32, 45, 58, 92, 98, 102, 114, 128, 150, 153, 156, 157, 193, 201, 207 \n", "Fold03 9, 38, 40, 51, 70, 89, 93, 94, 117, 127, 138, 140, 144, 145, 148, 162, 176, 184, 191, 208 \n", "Fold04 17, 26, 37, 47, 49, 55, 68, 88, 91, 111, 115, 123, 131, 142, 164, 177, 178, 186, 190, 206 \n", "Fold05 14, 15, 21, 30, 46, 53, 56, 63, 65, 77, 95, 97, 100, 116, 121, 122, 133, 166, 180, 196 \n", "Fold06 5, 16, 22, 31, 39, 48, 54, 61, 62, 69, 71, 80, 86, 90, 101, 108, 137, 141, 143, 173, 182, 187 \n", "Fold07 2, 19, 27, 33, 34, 44, 72, 73, 82, 96, 99, 104, 109, 113, 125, 130, 167, 175, 197, 198, 204 \n", "Fold08 1, 3, 25, 52, 59, 60, 78, 79, 110, 112, 120, 129, 135, 136, 139, 163, 165, 183, 202, 203 \n", "Fold09 7, 8, 10, 13, 18, 20, 42, 43, 57, 66, 67, 74, 84, 87, 103, 119, 124, 154, 194, 205 \n", "Fold10 12, 24, 28, 36, 41, 50, 64, 75, 76, 83, 85, 132, 134, 147, 152, 155, 159, 168, 174, 181, 188, 189, 195, 199" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##That's all... in case of data splittig\n", "track_record" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Data modification and data manipulation" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Standardization\n", "\n", "Standardization is a data modification technique in which all the features are have mean value equal zero and unit variance." ] }, { "cell_type": "code", "execution_count": 46, "metadata": {}, "outputs": [ { "data": { "text/plain": [ " wpsa1 wpsa2 \n", " Min. : 54.11 Min. : 95.32 \n", " 1st Qu.:130.52 1st Qu.: 409.41 \n", " Median :198.62 Median : 672.70 \n", " Mean :220.36 Mean : 893.38 \n", " 3rd Qu.:283.56 3rd Qu.:1154.12 \n", " Max. :768.99 Max. :7805.33 " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Let's take 2 variables with distribution different from normal as an example\n", "summary(data[,c(\"wpsa1\",\"wpsa2\")])" ] }, { "cell_type": "code", "execution_count": 47, "metadata": {}, "outputs": [ { "data": { "text/plain": [ " wpsa1 wpsa2 \n", " Min. :-1.4645 Min. :-0.9246 \n", " 1st Qu.:-0.7914 1st Qu.:-0.5607 \n", " Median :-0.1915 Median :-0.2557 \n", " Mean : 0.0000 Mean : 0.0000 \n", " 3rd Qu.: 0.5566 3rd Qu.: 0.3021 \n", " Max. : 4.8326 Max. : 8.0081 " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##We use function preProcess implemented in caret package. \n", "pp_settings <- preProcess(data[,c(\"wpsa1\",\"wpsa2\")], method=c(\"center\", \"scale\"))\n", "\n", "##Use specified settings to transform given data\n", "standardized_data <- predict(pp_settings, data[,c(\"wpsa1\",\"wpsa2\")])\n", "summary(standardized_data)" ] }, { "cell_type": "code", "execution_count": 48, "metadata": {}, "outputs": [ { "data": { "image/png": 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CDAqR0EuNgAAS5/Q8B9XpD951/4YusL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\nAElFTkSuQmCC", "text/plain": [ "Plot with title “Histogram of standardized_data$wpsa2”" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "hist(standardized_data$wpsa2)" ] }, { "cell_type": "code", "execution_count": 49, "metadata": {}, "outputs": [ { "data": { "image/png": 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1JNSLQJqSYk2oRUExJtQqoJiTYh1YRE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", "text/plain": [ "Plot with title “Histogram of data$wpsa2”" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Distribution did not change!!!\n", "hist(data$wpsa2)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Min-Max Scaling\n", "\n", "Data is scaled to a fixed range—usually 0 to 1 and we end up with smaller sd. It could affect the effect of outliers." ] }, { "cell_type": "code", "execution_count": 50, "metadata": {}, "outputs": [ { "data": { "text/plain": [ " wpsa1 wpsa2 \n", " Min. :0,0000 Min. :0,00000 \n", " 1st Qu.:0,1069 1st Qu.:0,04074 \n", " Median :0,2021 Median :0,07489 \n", " Mean :0,2326 Mean :0,10351 \n", " 3rd Qu.:0,3210 3rd Qu.:0,13733 \n", " Max. :1,0000 Max. :1,00000 " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Again prepare object with scaling settings\n", "pp_settings2 <- preProcess(data[,c(\"wpsa1\",\"wpsa2\")], method=c(\"range\"))\n", " \n", "scaled_data <- predict(pp_settings2, data[,c(\"wpsa1\",\"wpsa2\")])\n", " \n", "summary(scaled_data)" ] }, { "cell_type": "code", "execution_count": 51, "metadata": {}, "outputs": [ { "data": { "image/png": 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"text/plain": [ "Plot with title “Histogram of scaled_data$wpsa2”" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Again distribution did not change\n", "hist(scaled_data$wpsa2)" ] }, { "cell_type": "code", "execution_count": 52, "metadata": {}, "outputs": [ { "data": { "text/plain": [ " wpsa1 wpsa2 \n", " Min. :3,991 Min. :4,557 \n", " 1st Qu.:4,871 1st Qu.:6,015 \n", " Median :5,291 Median :6,511 \n", " Mean :5,275 Mean :6,508 \n", " 3rd Qu.:5,647 3rd Qu.:7,051 \n", " Max. :6,645 Max. :8,963 " ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Another transformation used quite frequently is logarithm\n", "log_data = log(data[,c(\"wpsa1\",\"wpsa2\")])\n", " \n", "summary(log_data)" ] }, { "cell_type": "code", "execution_count": 53, "metadata": {}, "outputs": [ { "data": { "image/png": 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lpDSDsjpCCkhJAqQgpCSgipcu6fUfQS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\nDYQEDYQEDYQEDYQEDYQEDYQEDf4WEHXuSK8NOkoAAAAASUVORK5CYII=", "text/plain": [ "Plot with title “Histogram of log_data$wpsa2”" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##This time, variable distribution changed!!!\n", "hist(log_data$wpsa2)" ] }, { "cell_type": "code", "execution_count": 54, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "\n", "\tShapiro-Wilk normality test\n", "\n", "data: log_data$wpsa2\n", "W = 0,99344, p-value = 0,4885\n" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Do we have a normal distribution?\n", "shapiro.test(log_data$wpsa2)" ] }, { "cell_type": "code", "execution_count": 55, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "\n", "\tShapiro-Wilk normality test\n", "\n", "data: data$wpsa2\n", "W = 0,65188, p-value < 2,2e-16\n" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "##Did we have a normal distribution before?\n", "shapiro.test(data$wpsa2)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Artificial data by transforming existing one" ] }, { "cell_type": "code", "execution_count": 56, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "\n", "\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\n", "
tpsa
1 12,03
2 49,33
3 50,53
4 37,39
5 37,39
6 37,39
7 52,57
8 40,54
9 15,27
10 32,78
11 64,16
12 26,79
13 41,46
14 83,72
15 83,85
16 83,85
17 83,85
18 87,34
19 87,34
20 87,09
21 41,57
22 6,48
23 9,72
24 38,77
25 77,05
26 32,78
27166,75
28 97,28
29 21,26
30 41,49
......
180 36,42
181 57,53
182135,00
183 93,03
184 92,79
185100,81
186135,00
187103,89
188 87,34
189 90,37
190 41,93
191 75,27
192 58,20
193 12,03
194 41,57
195 64,43
196 12,03
197 72,68
198 53,01
199 87,05
200 64,43
201 19,37
202 12,47
203 83,56
204 81,65
205 32,70
206 3,24
207 32,34
208 37,30
209 64,43
\n" ], "text/latex": [ "\\begin{tabular}{r|l}\n", " & tpsa\\\\\n", "\\hline\n", "\t1 & 12,03\\\\\n", "\t2 & 49,33\\\\\n", "\t3 & 50,53\\\\\n", "\t4 & 37,39\\\\\n", "\t5 & 37,39\\\\\n", "\t6 & 37,39\\\\\n", "\t7 & 52,57\\\\\n", "\t8 & 40,54\\\\\n", "\t9 & 15,27\\\\\n", "\t10 & 32,78\\\\\n", "\t11 & 64,16\\\\\n", "\t12 & 26,79\\\\\n", "\t13 & 41,46\\\\\n", "\t14 & 83,72\\\\\n", "\t15 & 83,85\\\\\n", "\t16 & 83,85\\\\\n", "\t17 & 83,85\\\\\n", "\t18 & 87,34\\\\\n", "\t19 & 87,34\\\\\n", "\t20 & 87,09\\\\\n", "\t21 & 41,57\\\\\n", "\t22 & 6,48\\\\\n", "\t23 & 9,72\\\\\n", "\t24 & 38,77\\\\\n", "\t25 & 77,05\\\\\n", "\t26 & 32,78\\\\\n", "\t27 & 166,75\\\\\n", "\t28 & 97,28\\\\\n", "\t29 & 21,26\\\\\n", "\t30 & 41,49\\\\\n", "\t... & ...\\\\\n", "\t180 & 36,42\\\\\n", "\t181 & 57,53\\\\\n", "\t182 & 135,00\\\\\n", "\t183 & 93,03\\\\\n", "\t184 & 92,79\\\\\n", "\t185 & 100,81\\\\\n", "\t186 & 135,00\\\\\n", "\t187 & 103,89\\\\\n", "\t188 & 87,34\\\\\n", "\t189 & 90,37\\\\\n", "\t190 & 41,93\\\\\n", "\t191 & 75,27\\\\\n", "\t192 & 58,20\\\\\n", "\t193 & 12,03\\\\\n", "\t194 & 41,57\\\\\n", "\t195 & 64,43\\\\\n", "\t196 & 12,03\\\\\n", "\t197 & 72,68\\\\\n", "\t198 & 53,01\\\\\n", "\t199 & 87,05\\\\\n", "\t200 & 64,43\\\\\n", "\t201 & 19,37\\\\\n", "\t202 & 12,47\\\\\n", "\t203 & 83,56\\\\\n", "\t204 & 81,65\\\\\n", "\t205 & 32,70\\\\\n", "\t206 & 3,24\\\\\n", "\t207 & 32,34\\\\\n", "\t208 & 37,30\\\\\n", "\t209 & 64,43\\\\\n", "\\end{tabular}\n" ], "text/markdown": [ "\n", "| | tpsa |\n", "|---|---|\n", "| 1 | 12,03 |\n", "| 2 | 49,33 |\n", "| 3 | 50,53 |\n", "| 4 | 37,39 |\n", "| 5 | 37,39 |\n", "| 6 | 37,39 |\n", "| 7 | 52,57 |\n", "| 8 | 40,54 |\n", "| 9 | 15,27 |\n", "| 10 | 32,78 |\n", "| 11 | 64,16 |\n", "| 12 | 26,79 |\n", "| 13 | 41,46 |\n", "| 14 | 83,72 |\n", "| 15 | 83,85 |\n", "| 16 | 83,85 |\n", "| 17 | 83,85 |\n", "| 18 | 87,34 |\n", "| 19 | 87,34 |\n", "| 20 | 87,09 |\n", "| 21 | 41,57 |\n", "| 22 | 6,48 |\n", "| 23 | 9,72 |\n", "| 24 | 38,77 |\n", "| 25 | 77,05 |\n", "| 26 | 32,78 |\n", "| 27 | 166,75 |\n", "| 28 | 97,28 |\n", "| 29 | 21,26 |\n", "| 30 | 41,49 |\n", "| ... | ... |\n", "| 180 | 36,42 |\n", "| 181 | 57,53 |\n", "| 182 | 135,00 |\n", "| 183 | 93,03 |\n", "| 184 | 92,79 |\n", "| 185 | 100,81 |\n", "| 186 | 135,00 |\n", "| 187 | 103,89 |\n", "| 188 | 87,34 |\n", "| 189 | 90,37 |\n", "| 190 | 41,93 |\n", "| 191 | 75,27 |\n", "| 192 | 58,20 |\n", "| 193 | 12,03 |\n", "| 194 | 41,57 |\n", "| 195 | 64,43 |\n", "| 196 | 12,03 |\n", "| 197 | 72,68 |\n", "| 198 | 53,01 |\n", "| 199 | 87,05 |\n", "| 200 | 64,43 |\n", "| 201 | 19,37 |\n", "| 202 | 12,47 |\n", "| 203 | 83,56 |\n", "| 204 | 81,65 |\n", "| 205 | 32,70 |\n", "| 206 | 3,24 |\n", "| 207 | 32,34 |\n", "| 208 | 37,30 |\n", "| 209 | 64,43 |\n", "\n" ], "text/plain": [ " tpsa \n", "1 12,03\n", "2 49,33\n", "3 50,53\n", "4 37,39\n", "5 37,39\n", "6 37,39\n", "7 52,57\n", "8 40,54\n", "9 15,27\n", "10 32,78\n", "11 64,16\n", "12 26,79\n", "13 41,46\n", "14 83,72\n", "15 83,85\n", "16 83,85\n", "17 83,85\n", "18 87,34\n", "19 87,34\n", "20 87,09\n", "21 41,57\n", "22 6,48\n", "23 9,72\n", "24 38,77\n", "25 77,05\n", "26 32,78\n", "27 166,75\n", "28 97,28\n", "29 21,26\n", "30 41,49\n", "... ... \n", "180 36,42\n", "181 57,53\n", "182 135,00\n", "183 93,03\n", "184 92,79\n", "185 100,81\n", "186 135,00\n", "187 103,89\n", "188 87,34\n", "189 90,37\n", "190 41,93\n", "191 75,27\n", "192 58,20\n", "193 12,03\n", "194 41,57\n", "195 64,43\n", "196 12,03\n", "197 72,68\n", "198 53,01\n", "199 87,05\n", "200 64,43\n", "201 19,37\n", "202 12,47\n", "203 83,56\n", "204 81,65\n", "205 32,70\n", "206 3,24\n", "207 32,34\n", "208 37,30\n", "209 64,43" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "data[1]" ] }, { "cell_type": "code", "execution_count": 57, "metadata": {}, "outputs": [ { "data": { "text/html": [ "\n", "\n", "\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\t\n", "\n", "
123
-0,1009744130 0,107921392 -0,091536350
-0,0087421142-0,039722929 0,043704032
-0,0057748628-0,041806267 0,041931489
-0,0382663465-0,009938064 0,045286188
-0,0382663465-0,009938064 0,045286188
-0,0382663465-0,009938064 0,045286188
-0,0007305204-0,044966453 0,038361328
-0,0304772872-0,019394031 0,048031680
-0,0929628143 0,088727002 -0,060526727
-0,0496655657 0,005965469 0,036476386
0,0279282639-0,053802709 0,007560488
-0,0644771275 0,030294501 0,015484414
-0,0282023938-0,021939644 0,048370702
0,0762945747-0,033547604 -0,060894668
0,0766160203-0,033265248 -0,061323447
0,0766160203-0,033265248 -0,061323447
0,0766160203-0,033265248 -0,061323447
0,0852457930-0,024955697 -0,072356672
0,0852457930-0,024955697 -0,072356672
0,0846276141-0,025597689 -0,071600231
-0,0279303926-0,022237475 0,048397798
-0,1146979849 0,143616455 -0,155660333
-0,1066863862 0,122346266 -0,116487845
-0,0348539964-0,014221663 0,046798726
0,0598015663-0,045417081 -0,037734141
-0,0496655657 0,005965469 0,036476386
0,2816041530 0,544084422 0,576895050
0,1098245941 0,006416195 -0,096572546
-0,0781512475 0,056432215 -0,014696460
-0,0281282049-0,022021017 0,048378375
.........
-0,0406648831-0,006795558 0,043922771
0,0115341468-0,050646044 0,027095122
0,2030954310 0,229228341 0,018154465
0,0993155525-0,008393122 -0,087788936
0,0987221057-0,009167208 -0,087215956
0,1185532778 0,020301789 -0,101644101
0,2030954310 0,229228341 0,018154465
0,1261692445 0,033592357 -0,104157070
0,0852457930-0,024955697 -0,072356672
0,0927381388-0,016601094 -0,081031573
-0,0270402149-0,023202418 0,048466680
0,0554001176-0,047716508 -0,031322286
0,0131908712-0,051195528 0,025326805
-0,1009744130 0,107921392 -0,091536350
-0,0279303926-0,022237475 0,048397798
0,0285958873-0,053823730 0,006682798
-0,1009744130 0,107921392 -0,091536350
0,0489957914-0,050409009 -0,021967708
0,0003574696-0,045585077 0,037504153
0,0845287228-0,025699721 -0,071478692
0,0285958873-0,053823730 0,006682798
-0,0828246776 0,066174788 -0,027613139
-0,0998864181 0,105243637 -0,087056023
0,0758989328-0,033892455 -0,060365371
0,0711760558-0,037780832 -0,053925571
-0,0498633780 0,006263101 0,036269748
-0,1227095836 0,166098461 -0,199927956
-0,0507535581 0,007611624 0,035316201
-0,0384888909-0,009651063 0,045170256
0,0285958873-0,053823730 0,006682798
\n" ], "text/latex": [ "\\begin{tabular}{lll}\n", " 1 & 2 & 3\\\\\n", "\\hline\n", "\t -0,1009744130 & 0,107921392 & -0,091536350 \\\\\n", "\t -0,0087421142 & -0,039722929 & 0,043704032 \\\\\n", "\t -0,0057748628 & -0,041806267 & 0,041931489 \\\\\n", "\t -0,0382663465 & -0,009938064 & 0,045286188 \\\\\n", "\t -0,0382663465 & -0,009938064 & 0,045286188 \\\\\n", "\t -0,0382663465 & -0,009938064 & 0,045286188 \\\\\n", "\t -0,0007305204 & -0,044966453 & 0,038361328 \\\\\n", "\t -0,0304772872 & -0,019394031 & 0,048031680 \\\\\n", "\t -0,0929628143 & 0,088727002 & -0,060526727 \\\\\n", "\t -0,0496655657 & 0,005965469 & 0,036476386 \\\\\n", "\t 0,0279282639 & -0,053802709 & 0,007560488 \\\\\n", "\t -0,0644771275 & 0,030294501 & 0,015484414 \\\\\n", "\t -0,0282023938 & -0,021939644 & 0,048370702 \\\\\n", "\t 0,0762945747 & -0,033547604 & -0,060894668 \\\\\n", "\t 0,0766160203 & -0,033265248 & -0,061323447 \\\\\n", "\t 0,0766160203 & -0,033265248 & -0,061323447 \\\\\n", "\t 0,0766160203 & -0,033265248 & -0,061323447 \\\\\n", "\t 0,0852457930 & -0,024955697 & -0,072356672 \\\\\n", "\t 0,0852457930 & -0,024955697 & -0,072356672 \\\\\n", "\t 0,0846276141 & -0,025597689 & -0,071600231 \\\\\n", "\t -0,0279303926 & -0,022237475 & 0,048397798 \\\\\n", "\t -0,1146979849 & 0,143616455 & -0,155660333 \\\\\n", "\t -0,1066863862 & 0,122346266 & -0,116487845 \\\\\n", "\t -0,0348539964 & -0,014221663 & 0,046798726 \\\\\n", "\t 0,0598015663 & -0,045417081 & -0,037734141 \\\\\n", "\t -0,0496655657 & 0,005965469 & 0,036476386 \\\\\n", "\t 0,2816041530 & 0,544084422 & 0,576895050 \\\\\n", "\t 0,1098245941 & 0,006416195 & -0,096572546 \\\\\n", "\t -0,0781512475 & 0,056432215 & -0,014696460 \\\\\n", "\t -0,0281282049 & -0,022021017 & 0,048378375 \\\\\n", "\t ... & ... & ...\\\\\n", "\t -0,0406648831 & -0,006795558 & 0,043922771 \\\\\n", "\t 0,0115341468 & -0,050646044 & 0,027095122 \\\\\n", "\t 0,2030954310 & 0,229228341 & 0,018154465 \\\\\n", "\t 0,0993155525 & -0,008393122 & -0,087788936 \\\\\n", "\t 0,0987221057 & -0,009167208 & -0,087215956 \\\\\n", "\t 0,1185532778 & 0,020301789 & -0,101644101 \\\\\n", "\t 0,2030954310 & 0,229228341 & 0,018154465 \\\\\n", "\t 0,1261692445 & 0,033592357 & -0,104157070 \\\\\n", "\t 0,0852457930 & -0,024955697 & -0,072356672 \\\\\n", "\t 0,0927381388 & -0,016601094 & -0,081031573 \\\\\n", "\t -0,0270402149 & -0,023202418 & 0,048466680 \\\\\n", "\t 0,0554001176 & -0,047716508 & -0,031322286 \\\\\n", "\t 0,0131908712 & -0,051195528 & 0,025326805 \\\\\n", "\t -0,1009744130 & 0,107921392 & -0,091536350 \\\\\n", "\t -0,0279303926 & -0,022237475 & 0,048397798 \\\\\n", "\t 0,0285958873 & -0,053823730 & 0,006682798 \\\\\n", "\t -0,1009744130 & 0,107921392 & -0,091536350 \\\\\n", "\t 0,0489957914 & -0,050409009 & -0,021967708 \\\\\n", "\t 0,0003574696 & -0,045585077 & 0,037504153 \\\\\n", "\t 0,0845287228 & -0,025699721 & -0,071478692 \\\\\n", "\t 0,0285958873 & -0,053823730 & 0,006682798 \\\\\n", "\t -0,0828246776 & 0,066174788 & -0,027613139 \\\\\n", "\t -0,0998864181 & 0,105243637 & -0,087056023 \\\\\n", "\t 0,0758989328 & -0,033892455 & -0,060365371 \\\\\n", "\t 0,0711760558 & -0,037780832 & -0,053925571 \\\\\n", "\t -0,0498633780 & 0,006263101 & 0,036269748 \\\\\n", "\t -0,1227095836 & 0,166098461 & -0,199927956 \\\\\n", "\t -0,0507535581 & 0,007611624 & 0,035316201 \\\\\n", "\t -0,0384888909 & -0,009651063 & 0,045170256 \\\\\n", "\t 0,0285958873 & -0,053823730 & 0,006682798 \\\\\n", "\\end{tabular}\n" ], "text/markdown": [ "\n", "| 1 | 2 | 3 |\n", "|---|---|---|\n", "| -0,1009744130 | 0,107921392 | -0,091536350 |\n", "| -0,0087421142 | -0,039722929 | 0,043704032 |\n", "| -0,0057748628 | -0,041806267 | 0,041931489 |\n", "| -0,0382663465 | -0,009938064 | 0,045286188 |\n", "| -0,0382663465 | -0,009938064 | 0,045286188 |\n", "| -0,0382663465 | -0,009938064 | 0,045286188 |\n", "| -0,0007305204 | -0,044966453 | 0,038361328 |\n", "| -0,0304772872 | -0,019394031 | 0,048031680 |\n", "| -0,0929628143 | 0,088727002 | -0,060526727 |\n", "| -0,0496655657 | 0,005965469 | 0,036476386 |\n", "| 0,0279282639 | -0,053802709 | 0,007560488 |\n", "| -0,0644771275 | 0,030294501 | 0,015484414 |\n", "| -0,0282023938 | -0,021939644 | 0,048370702 |\n", "| 0,0762945747 | -0,033547604 | -0,060894668 |\n", "| 0,0766160203 | -0,033265248 | -0,061323447 |\n", "| 0,0766160203 | -0,033265248 | -0,061323447 |\n", "| 0,0766160203 | -0,033265248 | -0,061323447 |\n", "| 0,0852457930 | -0,024955697 | -0,072356672 |\n", "| 0,0852457930 | -0,024955697 | -0,072356672 |\n", "| 0,0846276141 | -0,025597689 | -0,071600231 |\n", "| -0,0279303926 | -0,022237475 | 0,048397798 |\n", "| -0,1146979849 | 0,143616455 | -0,155660333 |\n", "| -0,1066863862 | 0,122346266 | -0,116487845 |\n", "| -0,0348539964 | -0,014221663 | 0,046798726 |\n", "| 0,0598015663 | -0,045417081 | -0,037734141 |\n", "| -0,0496655657 | 0,005965469 | 0,036476386 |\n", "| 0,2816041530 | 0,544084422 | 0,576895050 |\n", "| 0,1098245941 | 0,006416195 | -0,096572546 |\n", "| -0,0781512475 | 0,056432215 | -0,014696460 |\n", "| -0,0281282049 | -0,022021017 | 0,048378375 |\n", "| ... | ... | ... |\n", "| -0,0406648831 | -0,006795558 | 0,043922771 |\n", "| 0,0115341468 | -0,050646044 | 0,027095122 |\n", "| 0,2030954310 | 0,229228341 | 0,018154465 |\n", "| 0,0993155525 | -0,008393122 | -0,087788936 |\n", "| 0,0987221057 | -0,009167208 | -0,087215956 |\n", "| 0,1185532778 | 0,020301789 | -0,101644101 |\n", "| 0,2030954310 | 0,229228341 | 0,018154465 |\n", "| 0,1261692445 | 0,033592357 | -0,104157070 |\n", "| 0,0852457930 | -0,024955697 | -0,072356672 |\n", "| 0,0927381388 | -0,016601094 | -0,081031573 |\n", "| -0,0270402149 | -0,023202418 | 0,048466680 |\n", "| 0,0554001176 | -0,047716508 | -0,031322286 |\n", "| 0,0131908712 | -0,051195528 | 0,025326805 |\n", "| -0,1009744130 | 0,107921392 | -0,091536350 |\n", "| -0,0279303926 | -0,022237475 | 0,048397798 |\n", "| 0,0285958873 | -0,053823730 | 0,006682798 |\n", "| -0,1009744130 | 0,107921392 | -0,091536350 |\n", "| 0,0489957914 | -0,050409009 | -0,021967708 |\n", "| 0,0003574696 | -0,045585077 | 0,037504153 |\n", "| 0,0845287228 | -0,025699721 | -0,071478692 |\n", "| 0,0285958873 | -0,053823730 | 0,006682798 |\n", "| -0,0828246776 | 0,066174788 | -0,027613139 |\n", "| -0,0998864181 | 0,105243637 | -0,087056023 |\n", "| 0,0758989328 | -0,033892455 | -0,060365371 |\n", "| 0,0711760558 | -0,037780832 | -0,053925571 |\n", "| -0,0498633780 | 0,006263101 | 0,036269748 |\n", "| -0,1227095836 | 0,166098461 | -0,199927956 |\n", "| -0,0507535581 | 0,007611624 | 0,035316201 |\n", "| -0,0384888909 | -0,009651063 | 0,045170256 |\n", "| 0,0285958873 | -0,053823730 | 0,006682798 |\n", "\n" ], "text/plain": [ " 1 2 3 \n", " [1,] -0,1009744130 0,107921392 -0,091536350\n", " [2,] -0,0087421142 -0,039722929 0,043704032\n", " [3,] -0,0057748628 -0,041806267 0,041931489\n", " [4,] -0,0382663465 -0,009938064 0,045286188\n", " [5,] -0,0382663465 -0,009938064 0,045286188\n", " [6,] -0,0382663465 -0,009938064 0,045286188\n", " [7,] -0,0007305204 -0,044966453 0,038361328\n", " [8,] -0,0304772872 -0,019394031 0,048031680\n", " [9,] -0,0929628143 0,088727002 -0,060526727\n", "[10,] -0,0496655657 0,005965469 0,036476386\n", "[11,] 0,0279282639 -0,053802709 0,007560488\n", "[12,] -0,0644771275 0,030294501 0,015484414\n", "[13,] -0,0282023938 -0,021939644 0,048370702\n", "[14,] 0,0762945747 -0,033547604 -0,060894668\n", "[15,] 0,0766160203 -0,033265248 -0,061323447\n", "[16,] 0,0766160203 -0,033265248 -0,061323447\n", "[17,] 0,0766160203 -0,033265248 -0,061323447\n", "[18,] 0,0852457930 -0,024955697 -0,072356672\n", "[19,] 0,0852457930 -0,024955697 -0,072356672\n", "[20,] 0,0846276141 -0,025597689 -0,071600231\n", "[21,] -0,0279303926 -0,022237475 0,048397798\n", "[22,] -0,1146979849 0,143616455 -0,155660333\n", "[23,] -0,1066863862 0,122346266 -0,116487845\n", "[24,] -0,0348539964 -0,014221663 0,046798726\n", "[25,] 0,0598015663 -0,045417081 -0,037734141\n", "[26,] -0,0496655657 0,005965469 0,036476386\n", "[27,] 0,2816041530 0,544084422 0,576895050\n", "[28,] 0,1098245941 0,006416195 -0,096572546\n", "[29,] -0,0781512475 0,056432215 -0,014696460\n", "[30,] -0,0281282049 -0,022021017 0,048378375\n", "[31,] ... ... ... \n", "[32,] -0,0406648831 -0,006795558 0,043922771\n", "[33,] 0,0115341468 -0,050646044 0,027095122\n", "[34,] 0,2030954310 0,229228341 0,018154465\n", "[35,] 0,0993155525 -0,008393122 -0,087788936\n", "[36,] 0,0987221057 -0,009167208 -0,087215956\n", "[37,] 0,1185532778 0,020301789 -0,101644101\n", "[38,] 0,2030954310 0,229228341 0,018154465\n", "[39,] 0,1261692445 0,033592357 -0,104157070\n", "[40,] 0,0852457930 -0,024955697 -0,072356672\n", "[41,] 0,0927381388 -0,016601094 -0,081031573\n", "[42,] -0,0270402149 -0,023202418 0,048466680\n", "[43,] 0,0554001176 -0,047716508 -0,031322286\n", "[44,] 0,0131908712 -0,051195528 0,025326805\n", "[45,] -0,1009744130 0,107921392 -0,091536350\n", "[46,] -0,0279303926 -0,022237475 0,048397798\n", "[47,] 0,0285958873 -0,053823730 0,006682798\n", "[48,] -0,1009744130 0,107921392 -0,091536350\n", "[49,] 0,0489957914 -0,050409009 -0,021967708\n", "[50,] 0,0003574696 -0,045585077 0,037504153\n", "[51,] 0,0845287228 -0,025699721 -0,071478692\n", "[52,] 0,0285958873 -0,053823730 0,006682798\n", "[53,] -0,0828246776 0,066174788 -0,027613139\n", "[54,] -0,0998864181 0,105243637 -0,087056023\n", "[55,] 0,0758989328 -0,033892455 -0,060365371\n", "[56,] 0,0711760558 -0,037780832 -0,053925571\n", "[57,] -0,0498633780 0,006263101 0,036269748\n", "[58,] -0,1227095836 0,166098461 -0,199927956\n", "[59,] -0,0507535581 0,007611624 0,035316201\n", "[60,] -0,0384888909 -0,009651063 0,045170256\n", "[61,] 0,0285958873 -0,053823730 0,006682798" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "\n", "poly_x <- poly(data[[1]], degree = 3)\n", "\n", "poly_x" ] }, { "cell_type": "code", "execution_count": 58, "metadata": {}, "outputs": [ { "data": { "image/png": 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XqKnujB9r1y2Pk4w1Q68b\n33c3JD6u934Xro5Q79b7UL1fni9vyPp/9Xx5QzaY20s3weWQ1v2j6D/1JvflDakf0rp/2X11\nQ+rVU+/PPHET3JygwX3gL+sG9+0NqT/4+jX5xoYje+UmEFLCZIN/D314Q9IoJK/9LggpYeue\nl/v2hqRZSF76XRBSwup+b/78+xeXRiEZj/0uCKmFvPTLa7G0CWndulduAiG1kJd+eS1GSClD\nSAnz9d+/uLQJyXs3gf1ICVv3vNy3N8Tv+5FMw9dIXrkJLofkiZ3QSfLe3vQWWxuSf2/Ihlvt\nvHIT3J3AEzc5afV+Yz69IQ3H990Nqf9vgVm7anGgOh4YAfA/QgIUEBKggJAABYQEKCAkQAEh\nAQoICVBASIACQgIUEBKggJAABYQEKCAkQAEhAQoICVBASIACQgIUEBKggJAABYQEKCAkQAEh\nAQoICVBASIACQgIUEBKggJAABYQEKCAkQAEhAQoICVBASIACQgIUEJLnNXNix9ozP25w+seN\n/RlSirva8zbMYYPvN4hmzfm+Ccld3NWe12xI6/5s3SmK6/8pXMBd7XmE5Afc1V5W9xStbm29\nlXp/YOonQ0h2cFd7mEi9bNZ9qXsBtPYPDCHZx13tYWsegtYkUe/rulVC8gTuau+q30R8Rdb7\nnkckD+Gu9q71m1i7IWHN17XP+gwh2cdd7V31mpANns/V+wNC8gTuau9aL6R1f8BrJC/irvYw\nNjb4B3e1hzXc/F3/+J/1dzOt+3/WLQjJPdzVXrb+Dtl62xnq/QEheQJ3td9tPBlCchl3td8R\nkidwV/sd70fyBO5qvyMkT+CuBhQQEqCAkAAFhAQoICRAASEBCggJUEBIgAJCAhQQEqCAkAAF\nhAQoICRAASEBCggJUEBIgAJCAhQQEqCAkAAFhAQoICRAASEBCggJUEBIgAJCAhQQEqCAkAAF\n/w+gqOQiVNRRQAAAAABJRU5ErkJggg==", "text/plain": [ "plot without title" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "plot(y=poly_x[,1], x=data[[1]])" ] }, { "cell_type": "code", "execution_count": 59, "metadata": {}, "outputs": [ { "data": { "image/png": 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"text/plain": [ "plot without title" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "plot(y=poly_x[,2], x=data[[1]])" ] }, { "cell_type": "code", "execution_count": 60, "metadata": {}, "outputs": [ { "data": { "image/png": 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"text/plain": [ "plot without title" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "plot(y=poly_x[,3], x=data[[1]])" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Add noise to data" ] }, { "cell_type": "code", "execution_count": 61, "metadata": {}, "outputs": [], "source": [ "noised_data<-data\n", "for(l in 1:5){\n", " for(i in 1:dim(data)[1]){\n", " r=rnorm(dim(data)[2], mean = 1, sd = 0.01)\n", " new_row<-data[i,]*r\n", " noised_data<-rbind(noised_data, new_row)\n", " }\n", "}" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "# Questions and suggestions are highly welcome! adam.paclawski@uj.edu.pl" ] } ], "metadata": { "kernelspec": { "display_name": "R", "language": "R", "name": "ir" }, "language_info": { "codemirror_mode": "r", "file_extension": ".r", "mimetype": "text/x-r-source", "name": "R", "pygments_lexer": "r", "version": "3.6.1" } }, "nbformat": 4, "nbformat_minor": 4 }