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environment.yaml
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name: chemprop
channels:
- rusty1s
- pyg
- anaconda
- nvidia
- https://conda.anaconda.org/gurobi
- rmg
- conda-forge
- rdkit
- pytorch
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=1_llvm
- _pytorch_select=0.1=cpu_0
- blas=1.0=mkl
- boost=1.74.0=py37h6dcda5c_3
- boost-cpp=1.74.0=h312852a_4
- brotlipy=0.7.0=py37h5e8e339_1001
- bzip2=1.0.8=h7f98852_4
- ca-certificates=2021.5.30=ha878542_0
- cairo=1.16.0=h6cf1ce9_1008
- certifi=2021.5.30=py37h89c1867_0
- cffi=1.14.6=py37hc58025e_0
- chardet=4.0.0=py37h89c1867_1
- colorama=0.4.4=pyh9f0ad1d_0
- cryptography=3.4.7=py37h5d9358c_0
- cudatoolkit=11.1.74=h6bb024c_0
- cycler=0.10.0=py_2
- decorator=4.4.2=py_0
- fontconfig=2.13.1=hba837de_1005
- freetype=2.10.4=h0708190_1
- future=0.18.2=py37h89c1867_3
- gettext=0.19.8.1=h0b5b191_1005
- googledrivedownloader=0.4=pyhd3deb0d_1
- greenlet=1.1.0=py37hcd2ae1e_0
- icu=68.1=h58526e2_0
- importlib-metadata=4.6.1=py37h89c1867_0
- intel-openmp=2021.3.0=h06a4308_3350
- jbig=2.1=h7f98852_2003
- jinja2=3.0.1=pyhd8ed1ab_0
- joblib=1.0.1=pyhd8ed1ab_0
- jpeg=9d=h36c2ea0_0
- kiwisolver=1.3.1=py37h2527ec5_1
- lcms2=2.12=hddcbb42_0
- ld_impl_linux-64=2.35.1=h7274673_9
- lerc=2.2.1=h9c3ff4c_0
- libblas=3.9.0=8_mkl
- libcblas=3.9.0=8_mkl
- libdeflate=1.7=h7f98852_5
- libffi=3.3=he6710b0_2
- libgcc=7.2.0=h69d50b8_2
- libgcc-ng=11.1.0=hc902ee8_7
- libgfortran-ng=9.3.0=hff62375_19
- libgfortran5=9.3.0=hff62375_19
- libglib=2.68.3=h3e27bee_0
- libgomp=11.1.0=hc902ee8_7
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=8_mkl
- libopenblas=0.3.15=pthreads_h8fe5266_1
- libpng=1.6.37=h21135ba_2
- libprotobuf=3.16.0=h780b84a_0
- libstdcxx-ng=9.3.0=hd4cf53a_17
- libtiff=4.3.0=hf544144_1
- libuuid=2.32.1=h7f98852_1000
- libuv=1.40.0=h7b6447c_0
- libwebp-base=1.2.0=h7f98852_2
- libxcb=1.13=h7f98852_1003
- libxml2=2.9.12=h72842e0_0
- llvm-openmp=12.0.1=h4bd325d_1
- lz4-c=1.9.3=h9c3ff4c_0
- markupsafe=2.0.1=py37h5e8e339_0
- matplotlib-base=3.4.2=py37hdd32ed1_0
- mkl=2020.4=h726a3e6_304
- mkl-service=2.3.0=py37h8f50634_2
- mkl_fft=1.3.0=py37h902c9e0_1
- mkl_random=1.2.0=py37h9fdb41a_1
- ncurses=6.2=he6710b0_1
- ninja=1.10.2=hff7bd54_1
- numpy=1.19.2=py37h54aff64_0
- numpy-base=1.19.2=py37hfa32c7d_0
- olefile=0.46=pyh9f0ad1d_1
- openjpeg=2.4.0=hb52868f_1
- openssl=1.1.1l=h7f98852_0
- pandas=1.3.0=py37h219a48f_0
- pcre=8.45=h9c3ff4c_0
- pillow=8.3.1=py37h0f21c89_0
- pip=21.1.3=py37h06a4308_0
- pixman=0.40.0=h36c2ea0_0
- pthread-stubs=0.4=h36c2ea0_1001
- pycairo=1.20.1=py37hfff247e_0
- pycparser=2.20=pyh9f0ad1d_2
- pyg=2.0.1=py37_torch_1.9.0_cu111
- pyopenssl=20.0.1=pyhd8ed1ab_0
- pyparsing=2.4.7=pyh9f0ad1d_0
- pysocks=1.7.1=py37h89c1867_3
- python=3.7.10=h12debd9_4
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-louvain=0.15=pyhd3deb0d_0
- python_abi=3.7=2_cp37m
- pytorch=1.9.0=py3.7_cuda11.1_cudnn8.0.5_0
- pytorch-cluster=1.5.9=py37_torch_1.9.0_cu111
- pytorch-geometric=1.7.2=py37_torch_1.9.0_cu111
- pytorch-scatter=2.0.8=py37_torch_1.9.0_cu111
- pytorch-sparse=0.6.11=py37_torch_1.9.0_cu111
- pytorch-spline-conv=1.2.1=py37_torch_1.9.0_cu111
- pytz=2021.1=pyhd8ed1ab_0
- pyyaml=5.4.1=py37h5e8e339_1
- rdkit=2021.03.4=py37haf5a968_0
- readline=8.1=h27cfd23_0
- reportlab=3.5.68=py37h69800bb_0
- requests=2.26.0=pyhd8ed1ab_0
- scikit-learn=0.24.2=py37h18a542f_0
- setuptools=52.0.0=py37h06a4308_0
- six=1.16.0=pyh6c4a22f_0
- sleef=3.5.1=h7f98852_1
- sqlalchemy=1.4.21=py37h5e8e339_0
- sqlite=3.36.0=hc218d9a_0
- threadpoolctl=2.2.0=pyh8a188c0_0
- tk=8.6.10=hbc83047_0
- torchaudio=0.9.0=py37
- torchvision=0.2.2=py_3
- tornado=6.1=py37h5e8e339_1
- typing=3.10.0.0=py37h06a4308_0
- typing_extensions=3.10.0.0=pyha770c72_0
- urllib3=1.26.6=pyhd8ed1ab_0
- wheel=0.36.2=pyhd3eb1b0_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.3=hd9c2040_1000
- xorg-libx11=1.7.2=h7f98852_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h7f98852_1
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.5=h7b6447c_0
- yacs=0.1.6=py_0
- yaml=0.2.5=h516909a_0
- zipp=3.5.0=pyhd8ed1ab_0
- zlib=1.2.11=h7b6447c_3
- zstd=1.5.0=ha95c52a_0
- pip:
- alabaster==0.7.12
- babel==2.9.1
- backcall==0.2.0
- black==21.10b0
- charset-normalizer==2.0.3
- chemprop==1.3.0
- click==8.0.1
- cloudpickle==1.6.0
- descriptastorus==2.3.0.2
- docutils==0.17.1
- flask==2.0.1
- hyperopt==0.2.5
- idna==3.2
- imagesize==1.2.0
- ipdb==0.13.9
- ipython==7.25.0
- ipython-genutils==0.2.0
- isodate==0.6.0
- itsdangerous==2.0.1
- jedi==0.18.0
- littleutils==0.2.2
- matplotlib-inline==0.1.2
- mypy-extensions==0.4.3
- networkx==2.5.1
- ogb==1.3.2
- outdated==0.2.1
- packaging==21.0
- pandas-flavor==0.2.0
- parso==0.8.2
- pathspec==0.9.0
- pexpect==4.8.0
- pickleshare==0.7.5
- platformdirs==2.4.0
- prompt-toolkit==3.0.19
- protobuf==3.17.3
- ptyprocess==0.7.0
- pygments==2.9.0
- pytorch-revgrad==0.2.0
- rdflib==6.0.0
- regex==2021.11.10
- scipy==1.7.0
- snowballstemmer==2.1.0
- sphinx==4.1.1
- sphinxcontrib-applehelp==1.0.2
- sphinxcontrib-devhelp==1.0.2
- sphinxcontrib-htmlhelp==2.0.0
- sphinxcontrib-jsmath==1.0.1
- sphinxcontrib-qthelp==1.0.3
- sphinxcontrib-serializinghtml==1.1.5
- tensorboardx==2.4
- toml==0.10.2
- tomli==1.2.2
- torch==1.9.0
- tqdm==4.61.2
- traitlets==5.0.5
- typed-argument-parser==1.7.0
- typed-ast==1.4.3
- typing-inspect==0.7.1
- wcwidth==0.2.5
- werkzeug==2.0.1
- xarray==0.18.2
prefix: /db2/users/wonpyopark/anaconda3/envs/chemprop