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environment.yml
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environment.yml
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name: unimol
channels:
- <unknown>
- pytorch
- https://repo.anaconda.com/pkgs/main
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- _tflow_select=2.3.0=mkl
- absl-py=1.3.0=pyhd8ed1ab_0
- aiohttp=3.8.1=py39h7f8727e_1
- aiosignal=1.2.0=pyhd3eb1b0_0
- astor=0.8.1=py39h06a4308_0
- asttokens=2.0.5=pyhd3eb1b0_0
- astunparse=1.6.3=py_0
- async-timeout=4.0.2=py39h06a4308_0
- attrs=21.4.0=pyhd3eb1b0_0
- backcall=0.2.0=pyhd3eb1b0_0
- blas=1.0=mkl
- blinker=1.4=py39h06a4308_0
- bottleneck=1.3.5=py39h7deecbd_0
- brotli=1.0.9=h5eee18b_7
- brotli-bin=1.0.9=h5eee18b_7
- brotlipy=0.7.0=py39h27cfd23_1003
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.18.1=h7f8727e_0
- ca-certificates=2022.12.7=ha878542_0
- cachetools=4.2.2=pyhd3eb1b0_0
- cairo=1.16.0=h19f5f5c_2
- certifi=2022.12.7=pyhd8ed1ab_0
- cffi=1.15.1=py39h74dc2b5_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- click=8.0.4=py39h06a4308_0
- cryptography=37.0.1=py39h9ce1e76_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- cycler=0.11.0=pyhd3eb1b0_0
- dataclasses=0.8=pyh6d0b6a4_7
- debugpy=1.5.1=py39h295c915_0
- decorator=5.1.1=pyhd3eb1b0_0
- entrypoints=0.4=py39h06a4308_0
- executing=0.8.3=pyhd3eb1b0_0
- ffmpeg=4.2.2=h20bf706_0
- fftw=3.3.9=h27cfd23_1
- fontconfig=2.13.1=hef1e5e3_1
- fonttools=4.33.3=py39hb9d737c_0
- freetype=2.11.0=h70c0345_0
- frozenlist=1.2.0=py39h7f8727e_0
- gast=0.4.0=pyhd3eb1b0_0
- giflib=5.2.1=h7b6447c_0
- glib=2.69.1=h4ff587b_1
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- google-auth=2.6.0=pyhd3eb1b0_0
- google-auth-oauthlib=0.4.4=pyhd3eb1b0_0
- google-pasta=0.2.0=pyhd3eb1b0_0
- grpcio=1.42.0=py39hce63b2e_0
- h5py=2.10.0=py39hec9cf62_0
- hdf5=1.10.6=h3ffc7dd_1
- icu=58.2=hf484d3e_1000
- idna=3.4=py39h06a4308_0
- importlib-metadata=4.11.3=py39h06a4308_0
- intel-openmp=2021.4.0=h06a4308_3561
- ipykernel=6.15.2=py39h06a4308_0
- ipython=8.4.0=py39h06a4308_0
- jedi=0.18.1=py39h06a4308_1
- joblib=1.1.1=py39h06a4308_0
- jpeg=9e=h7f8727e_0
- jupyter_client=7.3.5=py39h06a4308_0
- jupyter_core=4.11.1=py39h06a4308_0
- keras-preprocessing=1.1.2=pyhd3eb1b0_0
- kiwisolver=1.4.2=py39hf939315_1
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libblas=3.9.0=12_linux64_mkl
- libbrotlicommon=1.0.9=h5eee18b_7
- libbrotlidec=1.0.9=h5eee18b_7
- libbrotlienc=1.0.9=h5eee18b_7
- libcblas=3.9.0=12_linux64_mkl
- libdeflate=1.8=h7f8727e_5
- libffi=3.3=he6710b0_2
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libgomp=11.2.0=h1234567_1
- libidn2=2.3.2=h7f8727e_0
- liblapack=3.9.0=12_linux64_mkl
- libopus=1.3.1=h7b6447c_0
- libpng=1.6.37=hbc83047_0
- libprotobuf=3.20.1=h4ff587b_0
- libsodium=1.0.18=h7b6447c_0
- libstdcxx-ng=12.2.0=h46fd767_19
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.4.0=hecacb30_0
- libunistring=0.9.10=h27cfd23_0
- libuuid=1.41.5=h5eee18b_0
- libvpx=1.7.0=h439df22_0
- libwebp=1.2.4=h11a3e52_0
- libwebp-base=1.2.4=h5eee18b_0
- libxcb=1.15=h7f8727e_0
- libxml2=2.9.14=h74e7548_0
- lz4-c=1.9.3=h295c915_1
- markdown=3.3.4=py39h06a4308_0
- matplotlib-base=3.5.2=py39hf590b9c_0
- matplotlib-inline=0.1.6=py39h06a4308_0
- mkl=2021.4.0=h06a4308_640
- mkl-service=2.4.0=py39h7f8727e_0
- mkl_fft=1.3.1=py39hd3c417c_0
- mkl_random=1.2.2=py39h51133e4_0
- multidict=6.0.2=py39h5eee18b_0
- munkres=1.1.4=py_0
- ncurses=6.3=h5eee18b_3
- nest-asyncio=1.5.5=py39h06a4308_0
- nettle=3.7.3=hbbd107a_1
- networkx=2.8.4=py39h06a4308_0
- numexpr=2.8.3=py39h807cd23_0
- numpy=1.23.3=py39h14f4228_0
- numpy-base=1.23.3=py39h31eccc5_0
- oauthlib=3.2.1=py39h06a4308_0
- openh264=2.1.1=h4ff587b_0
- openssl=1.1.1s=h7f8727e_0
- opt_einsum=3.3.0=pyhd3eb1b0_1
- packaging=21.3=pyhd3eb1b0_0
- pandas=1.4.4=py39h6a678d5_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=9.2.0=py39hace64e9_1
- pip=22.2.2=py39h06a4308_0
- pixman=0.40.0=h36c2ea0_0
- prompt-toolkit=3.0.20=pyhd3eb1b0_0
- protobuf=3.20.1=py39h5a03fae_0
- psutil=5.9.0=py39h5eee18b_0
- 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
- pycparser=2.21=pyhd3eb1b0_0
- pygments=2.11.2=pyhd3eb1b0_0
- pyjwt=2.4.0=py39h06a4308_0
- pyopenssl=22.0.0=pyhd3eb1b0_0
- pyparsing=3.0.9=py39h06a4308_0
- pysocks=1.7.1=py39h06a4308_0
- python=3.9.13=haa1d7c7_2
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python-flatbuffers=2.0=pyhd3eb1b0_0
- python_abi=3.9=2_cp39
- pytorch=1.12.1=py3.9_cuda11.3_cudnn8.3.2_0
- pytorch-mutex=1.0=cuda
- pytz=2022.1=py39h06a4308_0
- pyzmq=23.2.0=py39h6a678d5_0
- readline=8.1.2=h7f8727e_1
- requests=2.28.1=py39h06a4308_0
- requests-oauthlib=1.3.0=py_0
- rsa=4.7.2=pyhd3eb1b0_1
- scikit-learn=1.1.2=py39h6a678d5_0
- scipy=1.8.1=py39he49c0e8_0
- seaborn=0.12.1=py39h06a4308_0
- setuptools=63.4.1=py39h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- sqlite=3.39.3=h5082296_0
- stack_data=0.2.0=pyhd3eb1b0_0
- tensorboard=2.9.0=py39h06a4308_0
- tensorboard-data-server=0.6.0=py39hca6d32c_0
- tensorboard-plugin-wit=1.8.1=py39h06a4308_0
- tensorflow=2.4.1=mkl_py39h4683426_0
- tensorflow-base=2.4.1=mkl_py39h43e0292_0
- tensorflow-estimator=2.6.0=pyh7b7c402_0
- termcolor=1.1.0=py39h06a4308_1
- threadpoolctl=2.2.0=pyh0d69192_0
- tk=8.6.12=h1ccaba5_0
- tornado=6.2=py39h5eee18b_0
- traitlets=5.1.1=pyhd3eb1b0_0
- typing_extensions=4.3.0=py39h06a4308_0
- tzdata=2022e=h04d1e81_0
- unicodedata2=14.0.0=py39hb9d737c_1
- urllib3=1.26.12=py39h06a4308_0
- wcwidth=0.2.5=pyhd3eb1b0_0
- werkzeug=2.0.3=pyhd3eb1b0_0
- wheel=0.37.1=pyhd3eb1b0_0
- wrapt=1.14.1=py39h5eee18b_0
- x264=1!157.20191217=h7b6447c_0
- xz=5.2.6=h5eee18b_0
- yarl=1.8.1=py39h5eee18b_0
- zeromq=4.3.4=h2531618_0
- zipp=3.8.0=py39h06a4308_0
- zlib=1.2.13=h5eee18b_0
- zstd=1.5.2=ha4553b6_0
- pip:
- art==5.8
- bytecode==0.14.0
- contextlib2==21.6.0
- cython==0.29.33
- easydict==1.10
- faiss-cpu==1.7.3
- fsspec==2023.1.0
- info-nce-pytorch==0.1.4
- lightning-utilities==0.7.1
- ml-collections==0.1.1
- molvs==0.1.1
- nvidia-ml-py==11.515.75
- nvitop==0.11.0
- prody==2.4.0
- pycm==3.8
- pytorch-lightning==1.9.3
- pyyaml==6.0
- rdkit-pypi==2022.9.2
- selfies==2.1.1
- tensorboardx==2.5.1
- tokenizers==0.13.2
- torchmetrics==0.11.1
- tqdm==4.64.1
- unicore==0.0.1
- visualizer==0.0.1