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env.yml
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env.yml
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name: CGCF
channels:
- rdkit
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- absl-py=0.11.0=py37h89c1867_0
- aiohttp=3.7.3=py37h4abf009_0
- async-timeout=3.0.1=py_1000
- attrs=20.3.0=pyhd3deb0d_0
- blas=1.0=mkl
- blinker=1.4=py_1
- brotlipy=0.7.0=py37hb5d75c8_1001
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.17.1=h36c2ea0_0
- ca-certificates=2020.12.5=ha878542_0
- cached-property=1.5.1=py_0
- cachetools=4.2.1=pyhd8ed1ab_0
- cairo=1.14.12=h8948797_3
- certifi=2020.12.5=py37h89c1867_1
- cffi=1.14.5=py37h261ae71_0
- click=7.1.2=pyh9f0ad1d_0
- cryptography=2.9.2=py37hb09aad4_0
- cudatoolkit=10.1.243=h6bb024c_0
- decorator=4.4.2=py_0
- fontconfig=2.13.1=h6c09931_0
- freetype=2.10.4=h5ab3b9f_0
- glib=2.67.4=h36276a3_1
- google-auth=1.24.0=pyhd3deb0d_0
- google-auth-oauthlib=0.4.1=py_2
- grpcio=1.33.2=py37haffed2e_2
- h5py=3.1.0=nompi_py37h1e651dc_100
- hdf5=1.10.6=nompi_h3c11f04_101
- icu=58.2=he6710b0_3
- idna=2.10=pyh9f0ad1d_0
- importlib-metadata=3.4.0=py37h89c1867_0
- intel-openmp=2020.2=254
- joblib=1.0.1=pyhd8ed1ab_0
- jpeg=9b=h024ee3a_2
- lcms2=2.11=h396b838_0
- ld_impl_linux-64=2.33.1=h53a641e_7
- libblas=3.9.0=1_h6e990d7_netlib
- libboost=1.67.0=h46d08c1_4
- libcblas=3.9.0=3_h893e4fe_netlib
- libedit=3.1.20191231=h14c3975_1
- libffi=3.3=he6710b0_2
- libgcc-ng=9.1.0=hdf63c60_0
- libgfortran-ng=7.5.0=h14aa051_18
- libgfortran4=7.5.0=h14aa051_18
- liblapack=3.9.0=3_h893e4fe_netlib
- libpng=1.6.37=hbc83047_0
- libprotobuf=3.14.0=h8c45485_0
- libstdcxx-ng=9.1.0=hdf63c60_0
- libtiff=4.1.0=h2733197_1
- libuuid=1.0.3=h1bed415_2
- libxcb=1.14=h7b6447c_0
- libxml2=2.9.10=hb55368b_3
- lz4-c=1.9.3=h2531618_0
- markdown=3.3.3=pyh9f0ad1d_0
- mkl=2020.2=256
- mkl-service=2.3.0=py37he8ac12f_0
- mkl_fft=1.2.1=py37h54f3939_0
- mkl_random=1.1.1=py37h0573a6f_0
- multidict=5.1.0=py37h27cfd23_2
- ncurses=6.2=he6710b0_1
- networkx=2.5=py_0
- ninja=1.10.2=py37hff7bd54_0
- numpy=1.19.2=py37h54aff64_0
- numpy-base=1.19.2=py37hfa32c7d_0
- oauthlib=3.0.1=py_0
- olefile=0.46=py37_0
- openssl=1.1.1j=h27cfd23_0
- pandas=1.2.2=py37ha9443f7_0
- pcre=8.44=he6710b0_0
- pillow=8.1.0=py37he98fc37_0
- pip=21.0.1=py37h06a4308_0
- pixman=0.40.0=h7b6447c_0
- protobuf=3.14.0=py37h2531618_1
- py-boost=1.67.0=py37h04863e7_4
- pyasn1=0.4.8=py_0
- pyasn1-modules=0.2.7=py_0
- pycparser=2.20=pyh9f0ad1d_2
- pyjwt=2.0.1=pyhd8ed1ab_0
- pyopenssl=19.1.0=py37_0
- pysocks=1.7.1=py37h89c1867_3
- python=3.7.9=h7579374_0
- python-dateutil=2.8.1=pyhd3eb1b0_0
- python_abi=3.7=1_cp37m
- pytorch=1.6.0=py3.7_cuda10.1.243_cudnn7.6.3_0
- pytz=2021.1=pyhd3eb1b0_0
- rdkit=2020.03.3.0=py37hc20afe1_1
- readline=8.1=h27cfd23_0
- requests=2.25.1=pyhd3deb0d_0
- requests-oauthlib=1.3.0=pyh9f0ad1d_0
- rsa=4.7.1=pyh44b312d_0
- scikit-learn=0.23.2=py37hddcf8d6_3
- scipy=1.5.3=py37h8911b10_0
- setuptools=52.0.0=py37h06a4308_0
- six=1.15.0=py37h06a4308_0
- sqlite=3.33.0=h62c20be_0
- tensorboard=2.4.1=pyhd8ed1ab_0
- tensorboard-plugin-wit=1.8.0=pyh44b312d_0
- threadpoolctl=2.1.0=pyh5ca1d4c_0
- tk=8.6.10=hbc83047_0
- torchvision=0.7.0=py37_cu101
- tqdm=4.57.0=pyhd8ed1ab_0
- typing-extensions=3.7.4.3=0
- typing_extensions=3.7.4.3=py_0
- urllib3=1.26.3=pyhd8ed1ab_0
- werkzeug=1.0.1=pyh9f0ad1d_0
- wheel=0.36.2=pyhd3eb1b0_0
- xz=5.2.5=h7b6447c_0
- yarl=1.6.3=py37h4abf009_0
- zipp=3.4.0=py_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.4.5=h9ceee32_0
- pip:
- ase==3.21.1
- chardet==4.0.0
- cycler==0.10.0
- future==0.18.2
- googledrivedownloader==0.4
- isodate==0.6.0
- jinja2==2.11.3
- kiwisolver==1.3.1
- llvmlite==0.35.0
- markupsafe==1.1.1
- matplotlib==3.3.4
- numba==0.52.0
- pyparsing==2.4.7
- python-louvain==0.15
- rdflib==5.0.0
- torchdiffeq==0.0.1