601 lines (601 with data), 315.5 kB
{
"cells": [
{
"cell_type": "markdown",
"metadata": {
"id": "view-in-github",
"colab_type": "text"
},
"source": [
"<a href=\"https://colab.research.google.com/github/alstonlo/xelfies/blob/dev/time_selfies.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "J_8OxbTXRGUH",
"colab": {
"base_uri": "https://localhost:8080/"
},
"outputId": "42e37ffc-3f3d-41a3-c579-de28e29ab26e"
},
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"processor\t: 0\n",
"vendor_id\t: GenuineIntel\n",
"cpu family\t: 6\n",
"model\t\t: 79\n",
"model name\t: Intel(R) Xeon(R) CPU @ 2.20GHz\n",
"stepping\t: 0\n",
"microcode\t: 0x1\n",
"cpu MHz\t\t: 2199.998\n",
"cache size\t: 56320 KB\n",
"physical id\t: 0\n",
"siblings\t: 2\n",
"core id\t\t: 0\n",
"cpu cores\t: 1\n",
"apicid\t\t: 0\n",
"initial apicid\t: 0\n",
"fpu\t\t: yes\n",
"fpu_exception\t: yes\n",
"cpuid level\t: 13\n",
"wp\t\t: yes\n",
"flags\t\t: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology nonstop_tsc cpuid tsc_known_freq pni pclmulqdq ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch invpcid_single ssbd ibrs ibpb stibp fsgsbase tsc_adjust bmi1 hle avx2 smep bmi2 erms invpcid rtm rdseed adx smap xsaveopt arat md_clear arch_capabilities\n",
"bugs\t\t: cpu_meltdown spectre_v1 spectre_v2 spec_store_bypass l1tf mds swapgs taa\n",
"bogomips\t: 4399.99\n",
"clflush size\t: 64\n",
"cache_alignment\t: 64\n",
"address sizes\t: 46 bits physical, 48 bits virtual\n",
"power management:\n",
"\n",
"processor\t: 1\n",
"vendor_id\t: GenuineIntel\n",
"cpu family\t: 6\n",
"model\t\t: 79\n",
"model name\t: Intel(R) Xeon(R) CPU @ 2.20GHz\n",
"stepping\t: 0\n",
"microcode\t: 0x1\n",
"cpu MHz\t\t: 2199.998\n",
"cache size\t: 56320 KB\n",
"physical id\t: 0\n",
"siblings\t: 2\n",
"core id\t\t: 0\n",
"cpu cores\t: 1\n",
"apicid\t\t: 1\n",
"initial apicid\t: 1\n",
"fpu\t\t: yes\n",
"fpu_exception\t: yes\n",
"cpuid level\t: 13\n",
"wp\t\t: yes\n",
"flags\t\t: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology nonstop_tsc cpuid tsc_known_freq pni pclmulqdq ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch invpcid_single ssbd ibrs ibpb stibp fsgsbase tsc_adjust bmi1 hle avx2 smep bmi2 erms invpcid rtm rdseed adx smap xsaveopt arat md_clear arch_capabilities\n",
"bugs\t\t: cpu_meltdown spectre_v1 spectre_v2 spec_store_bypass l1tf mds swapgs taa\n",
"bogomips\t: 4399.99\n",
"clflush size\t: 64\n",
"cache_alignment\t: 64\n",
"address sizes\t: 46 bits physical, 48 bits virtual\n",
"power management:\n",
"\n"
]
}
],
"source": [
"!cat /proc/cpuinfo"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "m9S78vQIV0sZ"
},
"outputs": [],
"source": [
"!sudo apt-get -qq install dvipng texlive-latex-extra texlive-fonts-recommended cm-super"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "dckDYheNzuOs"
},
"outputs": [],
"source": [
"!pip install -qq selfies==2.1.1 pandas rdkit matplotlib SciencePlots"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "ITdwe6ePmvGE"
},
"outputs": [],
"source": [
"%config InlineBackend.figure_formats = ['svg']"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "b218cY-3aMVc"
},
"outputs": [],
"source": [
"import matplotlib.pyplot as plt\n",
"import numpy as np\n",
"import pandas as pd \n",
"import random\n",
"import selfies as sf \n",
"import timeit\n",
"\n",
"from rdkit import Chem\n",
"\n",
"plt.style.use(\"science\")"
]
},
{
"cell_type": "markdown",
"metadata": {
"id": "_Afa-aGYXkDN"
},
"source": [
"# SELFIES Translation"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "Kjc0q7cYXmWY"
},
"outputs": [],
"source": [
"def time_roundtrip_translation(smiles):\n",
" selfies = [sf.encoder(s) for s in smiles]\n",
"\n",
" def batch_encode():\n",
" for s in smiles: \n",
" sf.encoder(s)\n",
"\n",
" def batch_decode():\n",
" for s in selfies:\n",
" sf.decoder(s)\n",
"\n",
" n_trials = 3\n",
" encode_time = timeit.timeit(stmt=batch_encode, number=n_trials) / n_trials\n",
" decode_time = timeit.timeit(stmt=batch_decode, number=n_trials) / n_trials \n",
" return encode_time, decode_time"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "c5yGYrHkkeIc"
},
"outputs": [],
"source": [
"def time_individual_roundtrip_translation(smiles):\n",
" sizes = []\n",
" times = []\n",
" for s in smiles:\n",
" n_trials = 3\n",
" time = timeit.timeit(stmt=lambda: sf.decoder(sf.encoder(s)), number=n_trials) / n_trials\n",
" mol = Chem.MolFromSmiles(s)\n",
" if mol is not None:\n",
" sizes.append(mol.GetNumAtoms())\n",
" times.append(time)\n",
" return sizes, times\n",
"\n",
"def plot_translation_sizes_vs_time(sizes, times):\n",
" times = np.array(times) * 1000\n",
" plt.scatter(sizes, times, s=2)\n",
" plt.xlabel(\"Number of Atoms\")\n",
" plt.ylabel(\"Roundtrip Time (ms)\")\n",
" plt.xlim((0, 60))\n",
" plt.tight_layout()\n",
"\n",
" plt.savefig(\"nci_open_compound_translation.pdf\")\n",
" plt.show()"
]
},
{
"cell_type": "markdown",
"metadata": {
"id": "taID525mghWs"
},
"source": [
"## NCI Open Compound"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "wzOubi6Vf63j",
"colab": {
"base_uri": "https://localhost:8080/"
},
"outputId": "6167cf54-920a-4574-f3c6-6c5e8eeaba03"
},
"outputs": [
{
"output_type": "stream",
"name": "stderr",
"text": [
"/usr/local/lib/python3.7/dist-packages/IPython/core/interactiveshell.py:2882: DtypeWarning: Columns (23) have mixed types.Specify dtype option on import or set low_memory=False.\n",
" exec(code_obj, self.user_global_ns, self.user_ns)\n"
]
},
{
"output_type": "execute_result",
"data": {
"text/plain": [
"301607"
]
},
"metadata": {},
"execution_count": 8
}
],
"source": [
"nci_open_compound = pd.read_csv(\"PubChem_compound_text_DTP_NCI.csv\")\n",
"nci_open_compound = nci_open_compound[\"isosmiles\"].tolist()\n",
"\n",
"# csv file saves backslashes as \\\\, so we replace\n",
"nci_open_compound = [s.replace(\"\\\\\\\\\", \"\\\\\") for s in nci_open_compound]\n",
"\n",
"len(nci_open_compound)"
]
},
{
"cell_type": "code",
"source": [
"constraints = sf.get_preset_constraints(name=\"hypervalent\")\n",
"constraints[\"P-1\"] = 6\n",
"sf.set_semantic_constraints(constraints)"
],
"metadata": {
"id": "4eN92ylFuoxf"
},
"execution_count": null,
"outputs": []
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "o5FQN2epgjY3",
"colab": {
"base_uri": "https://localhost:8080/"
},
"outputId": "93c6232b-25f4-41b7-b18a-da7862db6b88"
},
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"Encode time: 136.29431584966673\n",
"Decode time: 116.39895675733351\n",
"Total time: 252.69327260700024\n"
]
}
],
"source": [
"encode_time, decode_time = time_roundtrip_translation(nci_open_compound)\n",
"\n",
"print(\"Encode time:\", encode_time)\n",
"print(\"Decode time:\", decode_time)\n",
"print(\"Total time: \", encode_time + decode_time)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "Po-HDF2YkdOI",
"colab": {
"base_uri": "https://localhost:8080/",
"height": 254
},
"outputId": "c0d0cb12-974c-4c83-f07b-76a577814709"
},
"outputs": [
{
"output_type": "display_data",
"data": {
"text/plain": [
"<Figure size 252x189 with 1 Axes>"
],
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},
"metadata": {
"needs_background": "light"
}
}
],
"source": [
"random.seed(100)\n",
"subset = random.sample(nci_open_compound, k=1000)\n",
"\n",
"sizes, times = time_individual_roundtrip_translation(subset)\n",
"plot_translation_sizes_vs_time(sizes, times)"
]
},
{
"cell_type": "markdown",
"metadata": {
"id": "y9GXenMfaIMO"
},
"source": [
"# SELFIES Randomization"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "u6cakNAoQssR"
},
"outputs": [],
"source": [
"sf.set_semantic_constraints() # reset to defaults\n",
"random.seed(100)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "DjsoWd7boZzO"
},
"outputs": [],
"source": [
"def time_random_selfies(n, length):\n",
" rand_selfies = [\"\".join(random.choices(alphabet, k=length)) for _ in range(n)]\n",
"\n",
" def batch_decode():\n",
" for s in rand_selfies:\n",
" sf.decoder(s)\n",
"\n",
" n_trials = 20\n",
" decode_time = timeit.timeit(stmt=batch_decode, number=n_trials) / n_trials \n",
"\n",
" sizes = [Chem.MolFromSmiles(sf.decoder(s)).GetNumAtoms() for s in rand_selfies]\n",
" return decode_time, sizes\n",
"\n",
"def plot_smiles_size_distribution(ax, sizes_log):\n",
" bins = list(range(0, 251, 10))\n",
" for l, sizes in sizes_log.items():\n",
" ax.hist(sizes, bins=bins, density=True, label=str(l), alpha=0.5, zorder=(250 - l))\n",
" ax.set_xlabel(\"Number of Atoms\")\n",
" ax.set_ylabel(\"Normalized Counts\")\n",
" ax.set_yscale(\"log\")\n",
" ax.legend(title=\"Symbol Length\")"
]
},
{
"cell_type": "markdown",
"metadata": {
"id": "Wm1hjOA6Qgmr"
},
"source": [
"## Standard Alphabet"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "lULQb1GzQPqR",
"colab": {
"base_uri": "https://localhost:8080/"
},
"outputId": "ff20be9a-67cd-4fc1-bf43-51a26bbd42c8"
},
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"['[=Ring3]', '[=P]', '[P-1]', '[O-1]', '[Br]', '[P]', '[#P-1]', '[=B]', '[#O+1]', '[=N+1]', '[=C]', '[C-1]', '[S-1]', '[=S+1]', '[B]', '[H]', '[=P-1]', '[#S+1]', '[=O]', '[O]', '[Ring1]', '[#N+1]', '[#S-1]', '[N+1]', '[Branch1]', '[#Branch2]', '[O+1]', '[#S]', '[=Branch1]', '[=N]', '[=Branch2]', '[=C+1]', '[B+1]', '[P+1]', '[=B-1]', '[Branch2]', '[=S]', '[Ring3]', '[S+1]', '[S]', '[Ring2]', '[N]', '[#N]', '[C]', '[#B]', '[=Ring2]', '[#C]', '[#Branch1]', '[=O+1]', '[Branch3]', '[B-1]', '[#B-1]', '[#C+1]', '[=P+1]', '[C+1]', '[Cl]', '[#Branch3]', '[#P]', '[I]', '[=N-1]', '[N-1]', '[=Ring1]', '[#C-1]', '[=Branch3]', '[#P+1]', '[=S-1]', '[=C-1]', '[F]', '[=B+1]']\n"
]
},
{
"output_type": "execute_result",
"data": {
"text/plain": [
"69"
]
},
"metadata": {},
"execution_count": 14
}
],
"source": [
"alphabet = list(sf.get_semantic_robust_alphabet())\n",
"print(alphabet)\n",
"len(alphabet)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "Nwhl6-Xxsdsb",
"colab": {
"base_uri": "https://localhost:8080/"
},
"outputId": "9738eebd-588e-40f9-fa15-2da883bfbe16"
},
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"Decode time (length= 10): 0.08223833985002785\n",
"Decode time (length= 100): 0.1988577752499623\n",
"Decode time (length= 250): 0.34106298934998447\n"
]
}
],
"source": [
"lengths = [10, 100, 250]\n",
"sizes_log_stnd = dict()\n",
"\n",
"for l in lengths:\n",
" decode_time, sizes_log_stnd[l] = time_random_selfies(n=1000, length=l)\n",
" print(f\"Decode time (length={l:4}):\", decode_time)"
]
},
{
"cell_type": "markdown",
"metadata": {
"id": "RdOsrRoMQig6"
},
"source": [
"## Filtered Alphabet"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "7Z5MfmEoQ8yx",
"colab": {
"base_uri": "https://localhost:8080/"
},
"outputId": "796963a8-9af5-4e7d-bca5-a56cde92846d"
},
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"['[P-1]', '[P]', '[C-1]', '[S-1]', '[B]', '[O]', '[N+1]', '[O+1]', '[B+1]', '[P+1]', '[S+1]', '[S]', '[N]', '[C]', '[B-1]', '[C+1]', '[N-1]', '[Branch1]', '[Ring1]']\n"
]
},
{
"output_type": "execute_result",
"data": {
"text/plain": [
"19"
]
},
"metadata": {},
"execution_count": 16
}
],
"source": [
"def f(symbol): \n",
" return all((s not in symbol) for s in (\"=\", \"#\", \"[F]\", \"[Cl]\", \"[Br]\", \"[I]\", \"[H]\", \"[O-1]\", \"Branch\", \"Ring\"))\n",
"\n",
"alphabet = list(filter(f, sf.get_semantic_robust_alphabet()))\n",
"alphabet.extend([\"[Branch1]\", \"[Ring1]\"])\n",
"print(alphabet)\n",
"len(alphabet)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {
"id": "wJFJZaxaRD2p",
"colab": {
"base_uri": "https://localhost:8080/"
},
"outputId": "b6b3d9d7-398e-41eb-9615-650277437af3"
},
"outputs": [
{
"output_type": "stream",
"name": "stdout",
"text": [
"Decode time (length= 10): 0.13307460139999422\n",
"Decode time (length= 100): 0.929271802400035\n",
"Decode time (length= 250): 1.6330489501500325\n"
]
}
],
"source": [
"lengths = [10, 100, 250]\n",
"sizes_log_filt = dict()\n",
"\n",
"for l in lengths:\n",
" decode_time, sizes_log_filt[l] = time_random_selfies(n=1000, length=l)\n",
" print(f\"Decode time (length={l:4}):\", decode_time)"
]
},
{
"cell_type": "markdown",
"source": [
"## Plotting"
],
"metadata": {
"id": "Jy4AULrk5zLl"
}
},
{
"cell_type": "code",
"source": [
"fig, axes = plt.subplots(1, 2, sharex=True, sharey=True, figsize=(6.7, 2.8))\n",
"\n",
"plot_smiles_size_distribution(axes[0], sizes_log_stnd)\n",
"plot_smiles_size_distribution(axes[1], sizes_log_filt)\n",
"\n",
"axes[1].yaxis.set_tick_params(labelbottom=True)\n",
"\n",
"plt.tight_layout()\n",
"\n",
"plt.savefig(\"n=1000_length=50_size_hist.pdf\")\n",
"plt.show()"
],
"metadata": {
"colab": {
"base_uri": "https://localhost:8080/",
"height": 271
},
"id": "iFdeLwe849ta",
"outputId": "2b01f8dd-1b1f-4072-8579-43c737133b7b"
},
"execution_count": null,
"outputs": [
{
"output_type": "display_data",
"data": {
"text/plain": [
"<Figure size 482.4x201.6 with 2 Axes>"
],
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