--- a
+++ b/environment.yml
@@ -0,0 +1,137 @@
+name: DeepPurpose
+channels:
+  - rdkit
+  - pytorch
+  - rmg
+  - conda-forge
+  - defaults
+dependencies:
+  - attrs=19.3.0
+  - backcall=0.1.0
+  - blas=1.0
+  - bleach=3.1.0
+  - botorch=0.2.2
+  - bzip2=1.0.8
+  - ca-certificates=2020.1.1
+  - cairo=1.14.12
+  - certifi=2019.11.28
+  - cffi=1.14.0
+  - cycler=0.10.0
+  - decorator=4.4.2
+  - defusedxml=0.6.0
+  - descriptastorus=2.2.0
+  - entrypoints=0.3
+  - fontconfig=2.13.0
+  - freetype=2.9.1
+  - gettext=0.19.8.1
+  - gpytorch=1.1.1
+  - icu=58.2
+  - importlib-metadata=1.5.0
+  - intel-openmp=2019.4
+  - ipykernel=5.1.4
+  - ipython=7.13.0
+  - ipython_genutils=0.2.0
+  - jedi=0.16.0
+  - jinja2=2.11.1
+  - joblib=0.14.1
+  - jpeg=9b
+  - jsonschema=3.2.0
+  - jupyter_client=6.1.2
+  - jupyter_core=4.6.3
+  - kiwisolver=1.1.0
+  - libblas=3.8.0
+  - libboost=1.67.0
+  - libcblas=3.8.0
+  - libffi=3.2.1
+  - libiconv=1.15
+  - liblapack=3.8.0
+  - libpng=1.6.37
+  - libsodium=1.0.16
+  - libtiff=4.1.0
+  - libxml2=2.9.9
+  - llvm-openmp=9.0.1
+  - lz4=3.0.2
+  - lz4-c=1.8.3
+  - markupsafe=1.1.1
+  - matplotlib=3.1.3
+  - matplotlib-base=3.1.3
+  - mistune=0.8.4
+  - mkl=2019.4
+  - mkl-service=2.3.0
+  - mkl_fft=1.0.15
+  - mkl_random=1.1.0
+  - nbconvert=5.6.1
+  - nbformat=5.0.4
+  - ninja=1.9.0
+  - notebook=6.0.3
+  - numpy=1.18.1
+  - numpy-base=1.18.1
+  - olefile=0.46
+  - openssl=1.1.1f
+  - pandas=1.0.3
+  - pandoc=2.2.3.2=0
+  - pandocfilters=1.4.2
+  - parso=0.6.2
+  - pcre=8.43
+  - pexpect=4.8.0
+  - pickleshare=0.7.5
+  - pillow=7.0.0
+  - pip=20.0.2
+  - pixman=0.38.0
+  - prometheus_client=0.7.1
+  - prompt-toolkit=3.0.4
+  - ptyprocess=0.6.0
+  - py-boost=1.67.0
+  - pycparser=2.20
+  - pygments=2.6.1
+  - pyparsing=2.4.6
+  - pyrsistent=0.16.0
+  - python=3.7.7
+  - python-dateutil=2.8.1
+  - python_abi=3.7
+  - pytorch=1.4.0
+  - pytz=2019.3
+  - pyzmq=18.1.1
+  - scikit-learn=0.22.1
+  - scikit-plot=0.3.7
+  - scipy=1.4.1
+  - seaborn=0.11.0
+  - send2trash=1.5.0
+  - setuptools=46.1.3
+  - six=1.14.0=py_1
+  - sqlite=3.31.1
+  - tensorboard=2.1.0
+  - terminado=0.8.3
+  - testpath=0.4.4
+  - tk=8.6.8
+  - torchvision=0.5.0
+  - tornado=6.0.4
+  - tqdm=4.44.1
+  - traitlets=4.3.3
+  - wcwidth=0.1.9
+  - webencodings=0.5.1
+  - wheel=0.34.2
+  - xz=5.2.4
+  - zeromq=4.3.1
+  - zipp=2.2.0
+  - zlib=1.2.11
+  - zstd=1.3.7
+  - pip:
+    - alabaster==0.7.12
+    - autograd==1.3
+    - autograd-gamma==0.4.2
+    - ax-platform==0.1.11
+    - babel==2.8.0
+    - chardet==3.0.4
+    - docutils==0.16
+    - future==0.18.2
+    - idna==2.9
+    - imagesize==1.2.0
+    - lifelines==0.24.3
+    - packaging==20.3
+    - prettytable==0.7.2
+    - requests==2.23.0
+    - snowballstemmer==2.0.0
+    - subword-nmt==0.3.7
+    - urllib3==1.25.8
+    - wget==3.2