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env_cuda113.yml
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env_cuda113.yml
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name: Pocket2Mol
channels:
- pytorch
- pyg
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- absl-py=0.15.0=pyhd3eb1b0_0
- aiohttp=3.8.1=py38h7f8727e_1
- aiosignal=1.2.0=pyhd3eb1b0_0
- asttokens=2.0.5=pyhd3eb1b0_0
- async-timeout=4.0.1=pyhd3eb1b0_0
- attrs=21.4.0=pyhd3eb1b0_0
- backcall=0.2.0=pyhd3eb1b0_0
- biopython=1.79=py38h497a2fe_0
- blas=1.0=mkl
- blinker=1.4=py38h06a4308_0
- boost=1.74.0=py38h2b96118_5
- boost-cpp=1.74.0=h9359b55_0
- bottleneck=1.3.4=py38hce1f21e_0
- brotlipy=0.7.0=py38h27cfd23_1003
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f8727e_0
- ca-certificates=2022.5.18.1=ha878542_0
- cachetools=4.2.2=pyhd3eb1b0_0
- cairo=1.16.0=h3fc0475_1005
- certifi=2022.5.18.1=py38h06a4308_0
- cffi=1.15.0=py38hd667e15_1
- click=8.0.4=py38h06a4308_0
- cryptography=3.4.8=py38hd23ed53_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- cycler=0.11.0=pyhd8ed1ab_0
- dataclasses=0.8=pyh6d0b6a4_7
- debugpy=1.5.1=py38h295c915_0
- decorator=5.1.1=pyhd3eb1b0_0
- easydict=1.9=py_0
- entrypoints=0.4=py38h06a4308_0
- executing=0.8.3=pyhd3eb1b0_0
- expat=2.4.8=h27087fc_0
- fontconfig=2.14.0=h8e229c2_0
- freetype=2.10.4=h0708190_1
- frozenlist=1.2.0=py38h7f8727e_0
- glib=2.69.1=h4ff587b_1
- google-auth=2.6.0=pyhd3eb1b0_0
- google-auth-oauthlib=0.4.1=py_2
- greenlet=1.1.2=py38hfa26641_2
- grpcio=1.42.0=py38hce63b2e_0
- icu=67.1=he1b5a44_0
- idna=3.3=pyhd3eb1b0_0
- importlib-metadata=4.11.3=py38h06a4308_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.13.0=py38h7f3c49e_0
- ipython=8.3.0=py38h06a4308_0
- jedi=0.18.1=py38h06a4308_1
- joblib=1.1.0=pyhd3eb1b0_0
- jpeg=9e=h166bdaf_1
- jupyter_client=7.2.2=py38h06a4308_0
- jupyter_core=4.10.0=py38h06a4308_0
- kiwisolver=1.4.2=py38h43d8883_1
- ld_impl_linux-64=2.38=h1181459_1
- libffi=3.3=he6710b0_2
- libgcc-ng=11.2.0=h1234567_0
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_17
- libgomp=11.2.0=h1234567_0
- libpng=1.6.37=h21135ba_2
- libprotobuf=3.20.1=h4ff587b_0
- libsodium=1.0.18=h7b6447c_0
- libstdcxx-ng=11.2.0=h1234567_0
- libtiff=4.0.10=hc3755c2_1005
- libuuid=2.32.1=h7f98852_1000
- libuv=1.40.0=h7b6447c_0
- libxcb=1.13=h7f98852_1004
- lmdb=0.9.29=h2531618_0
- lz4-c=1.9.3=h9c3ff4c_1
- markdown=3.3.4=py38h06a4308_0
- matplotlib-base=3.4.3=py38hf4fb855_1
- matplotlib-inline=0.1.2=pyhd3eb1b0_2
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py38h7f8727e_0
- mkl_fft=1.3.1=py38hd3c417c_0
- mkl_random=1.2.2=py38h51133e4_0
- multidict=5.2.0=py38h7f8727e_2
- ncurses=6.3=h7f8727e_2
- nest-asyncio=1.5.5=py38h06a4308_0
- numexpr=2.8.1=py38h6abb31d_0
- numpy=1.22.3=py38he7a7128_0
- numpy-base=1.22.3=py38hf524024_0
- oauthlib=3.2.0=pyhd3eb1b0_0
- olefile=0.46=pyh9f0ad1d_1
- openssl=1.1.1o=h7f8727e_0
- packaging=21.3=pyhd3eb1b0_0
- parso=0.8.3=pyhd3eb1b0_0
- pcre=8.45=h9c3ff4c_0
- pexpect=4.8.0=pyhd3eb1b0_3
- pickleshare=0.7.5=pyhd3eb1b0_1003
- pillow=6.2.1=py38h6b7be26_0
- pip=21.2.4=py38h06a4308_0
- pixman=0.38.0=h516909a_1003
- prompt-toolkit=3.0.20=pyhd3eb1b0_0
- protobuf=3.20.1=py38h295c915_0
- psutil=5.8.0=py38h27cfd23_1
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3eb1b0_2
- pure_eval=0.2.2=pyhd3eb1b0_0
- pyasn1=0.4.8=pyhd3eb1b0_0
- pyasn1-modules=0.2.8=py_0
- pycairo=1.21.0=py38h9c00e7a_1
- pycparser=2.21=pyhd3eb1b0_0
- pyg=2.0.4=py38_torch_1.10.0_cu113
- pygments=2.11.2=pyhd3eb1b0_0
- pyjwt=2.1.0=py38h06a4308_0
- pyopenssl=21.0.0=pyhd3eb1b0_1
- pyparsing=3.0.4=pyhd3eb1b0_0
- pysocks=1.7.1=py38h06a4308_0
- python=3.8.13=h12debd9_0
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python-lmdb=1.2.1=py38h2531618_1
- python_abi=3.8=2_cp38
- pytorch=1.10.1=py3.8_cuda11.3_cudnn8.2.0_0
- pytorch-cluster=1.6.0=py38_torch_1.10.0_cu113
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.0.9=py38_torch_1.10.0_cu113
- pytorch-sparse=0.6.13=py38_torch_1.10.0_cu113
- pytorch-spline-conv=1.2.1=py38_torch_1.10.0_cu113
- pytz=2021.3=pyhd3eb1b0_0
- pyyaml=5.4.1=py38h497a2fe_0
- pyzmq=22.3.0=py38h295c915_2
- rdkit=2022.03.2=py38ha829ea6_0
- readline=8.1.2=h7f8727e_1
- reportlab=3.5.68=py38hadf75a6_1
- requests=2.27.1=pyhd3eb1b0_0
- requests-oauthlib=1.3.0=py_0
- rsa=4.7.2=pyhd3eb1b0_1
- six=1.16.0=pyhd3eb1b0_1
- sqlalchemy=1.4.36=py38h0a891b7_0
- sqlite=3.38.3=hc218d9a_0
- stack_data=0.2.0=pyhd3eb1b0_0
- tensorboard=2.6.0=py_1
- tensorboard-data-server=0.6.0=py38hca6d32c_0
- tensorboard-plugin-wit=1.6.0=py_0
- tk=8.6.11=h1ccaba5_1
- tornado=6.1=py38h27cfd23_0
- tqdm=4.64.0=py38h06a4308_0
- traitlets=5.1.1=pyhd3eb1b0_0
- typing-extensions=4.1.1=hd3eb1b0_0
- typing_extensions=4.1.1=pyh06a4308_0
- urllib3=1.26.9=py38h06a4308_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- werkzeug=2.0.3=pyhd3eb1b0_0
- wheel=0.37.1=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=h7f8727e_1
- yacs=0.1.6=pyhd3eb1b0_1
- yaml=0.2.5=h7b6447c_0
- yarl=1.6.3=py38h27cfd23_0
- zeromq=4.3.4=h2531618_0
- zipp=3.8.0=py38h06a4308_0
- zlib=1.2.12=h7f8727e_2
- zstd=1.4.9=ha95c52a_0
- pip:
# - apex==0.1
- charset-normalizer==2.0.12
- googledrivedownloader==0.4
- isodate==0.6.1
- jinja2==3.1.2
- markupsafe==2.1.1
- networkx==2.8
- pandas==1.4.2
- python-louvain==0.16
- rdflib==6.1.1
- scikit-learn==1.1.0
- scipy==1.8.0
- setuptools==59.5.0
- threadpoolctl==3.1.0