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environment.yml
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environment.yml
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name: my-rdkit-env
channels:
- rdkit
- pytorch
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- blas=1.0=mkl
- bzip2=1.0.8=h7b6447c_0
- ca-certificates=2020.12.8=h06a4308_0
- cairo=1.14.12=h8948797_3
- certifi=2020.12.5=py37h06a4308_0
- cudatoolkit=11.0.221=h6bb024c_0
- fontconfig=2.13.0=h9420a91_0
- freetype=2.10.4=h5ab3b9f_0
- glib=2.66.1=h92f7085_0
- icu=58.2=he6710b0_3
- intel-openmp=2020.2=254
- jpeg=9b=h024ee3a_2
- lcms2=2.11=h396b838_0
- ld_impl_linux-64=2.33.1=h53a641e_7
- libboost=1.73.0=hf484d3e_11
- libedit=3.1.20191231=h14c3975_1
- libffi=3.3=he6710b0_2
- libgcc-ng=9.1.0=hdf63c60_0
- libpng=1.6.37=hbc83047_0
- libstdcxx-ng=9.1.0=hdf63c60_0
- libtiff=4.1.0=h2733197_1
- libuuid=1.0.3=h1bed415_2
- libuv=1.40.0=h7b6447c_0
- libxcb=1.14=h7b6447c_0
- libxml2=2.9.10=hb55368b_3
- lz4-c=1.9.2=heb0550a_3
- mkl=2020.2=256
- mkl-service=2.3.0=py37he8ac12f_0
- mkl_fft=1.2.0=py37h23d657b_0
- mkl_random=1.1.1=py37h0573a6f_0
- ncurses=6.2=he6710b0_1
- ninja=1.10.2=py37hff7bd54_0
- numpy=1.19.2=py37h54aff64_0
- numpy-base=1.19.2=py37hfa32c7d_0
- olefile=0.46=py37_0
- openssl=1.1.1i=h27cfd23_0
- pandas=1.2.0=py37ha9443f7_0
- pcre=8.44=he6710b0_0
- pip=20.3.3=py37h06a4308_0
- pixman=0.40.0=h7b6447c_0
- py-boost=1.73.0=py37h04863e7_11
- python=3.7.9=h7579374_0
- python-dateutil=2.8.1=py_0
- pytorch=1.7.1=py3.7_cuda11.0.221_cudnn8.0.5_0
- pytz=2020.5=pyhd3eb1b0_0
- rdkit=2020.09.1.0=py37hd50e099_1
- readline=8.0=h7b6447c_0
- setuptools=51.0.0=py37h06a4308_2
- six=1.15.0=py37h06a4308_0
- sqlite=3.33.0=h62c20be_0
- tk=8.6.10=hbc83047_0
- torchaudio=0.7.2=py37
- torchvision=0.8.2=py37_cu110
- typing_extensions=3.7.4.3=py_0
- wheel=0.36.2=pyhd3eb1b0_0
- xz=5.2.5=h7b6447c_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.5=h9ceee32_0
- pip:
- absl-py==0.11.0
- ase==3.20.1
- astor==0.8.1
- astunparse==1.6.3
- atari-py==0.2.6
- backcall==0.2.0
- cached-property==1.5.2
- cachetools==4.2.0
- chardet==4.0.0
- cloudpickle==1.6.0
- cycler==0.10.0
- decorator==4.4.2
- deepchem==2.4.0rc1.dev20201229035111
- future==0.18.2
- gast==0.3.3
- google-auth==1.24.0
- google-auth-oauthlib==0.4.2
- google-pasta==0.2.0
- googledrivedownloader==0.4
- grpcio==1.34.0
- gym==0.18.0
- h5py==2.10.0
- idna==2.10
- importlib-metadata==3.3.0
- ipython==7.19.0
- ipython-genutils==0.2.0
- isodate==0.6.0
- jedi==0.18.0
- jinja2==2.11.2
- joblib==1.0.0
- keras-applications==1.0.8
- keras-preprocessing==1.1.2
- kiwisolver==1.3.1
- llvmlite==0.35.0
- markdown==3.3.3
- markupsafe==1.1.1
- matplotlib==3.3.3
- mdtraj==1.9.5
- networkx==2.5
- numba==0.52.0
- oauthlib==3.1.0
- opencv-python==4.5.1.48
- opt-einsum==3.3.0
- parso==0.8.1
- pexpect==4.8.0
- pickleshare==0.7.5
- pillow==7.2.0
- prompt-toolkit==3.0.9
- protobuf==3.14.0
- ptyprocess==0.7.0
- pyasn1==0.4.8
- pyasn1-modules==0.2.8
- pyglet==1.5.0
- pygments==2.7.3
- pyparsing==2.4.7
- python-louvain==0.15
- rdflib==5.0.0
- requests==2.25.1
- requests-oauthlib==1.3.0
- rsa==4.6
- scikit-learn==0.24.0
- scipy==1.4.1
- stable-baselines3==0.10.0
- tensorboard==2.2.2
- tensorboard-plugin-wit==1.7.0
- tensorflow==2.2.0
- tensorflow-estimator==2.2.0
- termcolor==1.1.0
- threadpoolctl==2.1.0
- tqdm==4.55.1
- traitlets==5.0.5
- urllib3==1.26.2
- wcwidth==0.2.5
- werkzeug==1.0.1
- wrapt==1.12.1
- zipp==3.4.0
prefix: /home/runxuanj/anaconda3/envs/my-rdkit-env