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karmadock_env.yaml
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name: karmadock
channels:
- milagraph
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/pytorch
- pyg
- conda-forge
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/pkgs/main
- https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- appdirs=1.4.4=pyhd3eb1b0_0
- autopep8=1.6.0=pyhd3eb1b0_1
- bio-embeddings-esm=0.2.1=pyhd8ed1ab_0
- blas=1.0=mkl
- blosc=1.21.3=h6a678d5_0
- boost=1.74.0=py39h5472131_5
- boost-cpp=1.74.0=h75c5d50_8
- 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
- brunsli=0.1=h2531618_0
- bzip2=1.0.8=h7b6447c_0
- c-ares=1.18.1=h7f8727e_0
- ca-certificates=2023.01.10=h06a4308_0
- cairo=1.16.0=hb05425b_3
- certifi=2022.12.7=py39h06a4308_0
- cffi=1.15.1=py39h5eee18b_3
- cfitsio=3.470=h5893167_7
- cftime=1.5.1.1=py39hce1f21e_0
- charls=2.2.0=h2531618_0
- charset-normalizer=2.0.4=pyhd3eb1b0_0
- cloudpickle=2.0.0=pyhd3eb1b0_0
- contourpy=1.0.5=py39hdb19cb5_0
- cryptography=39.0.1=py39h9ce1e76_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- curl=7.87.0=h5eee18b_0
- cycler=0.11.0=pyhd3eb1b0_0
- cytoolz=0.12.0=py39h5eee18b_0
- dask-core=2022.7.0=py39h06a4308_0
- decorator=5.1.1=pyhd3eb1b0_0
- expat=2.4.9=h6a678d5_0
- fasteners=0.16.3=pyhd3eb1b0_0
- ffmpeg=4.2.2=h20bf706_0
- flit-core=3.6.0=pyhd3eb1b0_0
- fontconfig=2.14.1=hc2a2eb6_0
- fonttools=4.25.0=pyhd3eb1b0_0
- freetype=2.12.1=h4a9f257_0
- fsspec=2022.11.0=py39h06a4308_0
- gensim=4.3.0=py39h2ad29b5_1
- giflib=5.2.1=h5eee18b_3
- glib=2.69.1=he621ea3_2
- gmp=6.2.1=h295c915_3
- gnutls=3.6.15=he1e5248_0
- greenlet=2.0.1=py39h6a678d5_0
- griddataformats=1.0.1=pyhd8ed1ab_0
- gsd=2.6.1=py39h2ae25f5_0
- h5py=3.7.0=py39h737f45e_0
- hdf4=4.2.13=h3ca952b_2
- hdf5=1.10.6=h3ffc7dd_1
- icu=70.1=h27087fc_0
- idna=3.4=py39h06a4308_0
- imagecodecs=2021.8.26=py39hfcb8610_2
- imageio=2.19.3=py39h06a4308_0
- importlib_resources=5.2.0=pyhd3eb1b0_1
- intel-openmp=2021.4.0=h06a4308_3561
- jinja2=3.1.2=py39h06a4308_0
- joblib=1.1.1=py39h06a4308_0
- jpeg=9e=h5eee18b_1
- jxrlib=1.1=h7b6447c_2
- kiwisolver=1.4.4=py39h6a678d5_0
- krb5=1.19.4=h568e23c_0
- lame=3.100=h7b6447c_0
- lcms2=2.12=h3be6417_0
- ld_impl_linux-64=2.38=h1181459_1
- lerc=3.0=h295c915_0
- libaec=1.0.4=he6710b0_1
- libbrotlicommon=1.0.9=h5eee18b_7
- libbrotlidec=1.0.9=h5eee18b_7
- libbrotlienc=1.0.9=h5eee18b_7
- libcurl=7.87.0=h91b91d3_0
- libdeflate=1.17=h5eee18b_0
- libedit=3.1.20221030=h5eee18b_0
- libev=4.33=h7f8727e_1
- libffi=3.4.2=h6a678d5_6
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=11.2.0=h00389a5_1
- libgfortran5=11.2.0=h1234567_1
- libgomp=12.2.0=h65d4601_19
- libiconv=1.17=h166bdaf_0
- libidn2=2.3.2=h7f8727e_0
- libnetcdf=4.8.1=h8322cc2_2
- libnghttp2=1.46.0=hce63b2e_0
- libopus=1.3.1=h7b6447c_0
- libpng=1.6.39=h5eee18b_0
- libssh2=1.10.0=h8f2d780_0
- libstdcxx-ng=12.2.0=h46fd767_19
- libtasn1=4.16.0=h27cfd23_0
- libtiff=4.5.0=h6a678d5_2
- libunistring=0.9.10=h27cfd23_0
- libuuid=2.32.1=h7f98852_1000
- libvpx=1.7.0=h439df22_0
- libwebp=1.2.4=h11a3e52_1
- libwebp-base=1.2.4=h5eee18b_1
- libxcb=1.15=h7f8727e_0
- libxml2=2.10.3=h7463322_0
- libzip=1.8.0=h5cef20c_0
- libzlib=1.2.13=h166bdaf_4
- libzopfli=1.0.3=he6710b0_0
- locket=1.0.0=py39h06a4308_0
- lz4-c=1.9.4=h6a678d5_0
- markupsafe=2.1.1=py39h7f8727e_0
- matplotlib-base=3.7.0=py39h417a72b_0
- mdanalysis=2.3.0=py39h4661b88_1
- 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
- mmtf-python=1.1.3=pyhd8ed1ab_0
- mrcfile=1.4.3=pyhd8ed1ab_0
- msgpack-python=1.0.3=py39hd09550d_0
- munkres=1.1.4=py_0
- ncurses=6.4=h6a678d5_0
- netcdf4=1.6.2=py39h89d13dc_0
- nettle=3.7.3=hbbd107a_1
- networkx=2.8.4=py39h06a4308_0
- ninja=1.10.2=h06a4308_5
- ninja-base=1.10.2=hd09550d_5
- numexpr=2.8.4=py39he184ba9_0
- numpy=1.23.5=py39h14f4228_0
- numpy-base=1.23.5=py39h31eccc5_0
- oddt=0.7=pyh500f238_0
- openbabel=3.1.1=py39h80c93ca_5
- openh264=2.1.1=h4ff587b_0
- openjpeg=2.4.0=h3ad879b_0
- openssl=1.1.1t=h7f8727e_0
- packaging=22.0=py39h06a4308_0
- pandas=1.5.3=py39h417a72b_0
- partd=1.2.0=pyhd3eb1b0_1
- pcre=8.45=h295c915_0
- pillow=9.4.0=py39h6a678d5_0
- pip=23.0.1=py39h06a4308_0
- pixman=0.40.0=h7f8727e_1
- pooch=1.4.0=pyhd3eb1b0_0
- pycairo=1.21.0=py39h287db57_0
- pycodestyle=2.10.0=py39h06a4308_0
- pycparser=2.21=pyhd3eb1b0_0
- pyg=2.1.0=py39_torch_1.12.0_cu113
- pyopenssl=23.0.0=py39h06a4308_0
- pyparsing=3.0.9=py39h06a4308_0
- pysocks=1.7.1=py39h06a4308_0
- python=3.9.16=h7a1cb2a_1
- python-dateutil=2.8.2=pyhd3eb1b0_0
- python-lmdb=1.4.0=py39h6a678d5_0
- python_abi=3.9=2_cp39
- pytorch=1.12.1=py3.9_cuda11.3_cudnn8.3.2_0
- pytorch-cluster=1.6.0=py39_torch_1.12.0_cu113
- pytorch-mutex=1.0=cuda
- pytorch-scatter=2.0.9=py39_torch_1.12.0_cu113
- pytorch-sparse=0.6.15=py39_torch_1.12.0_cu113
- pytz=2022.7=py39h06a4308_0
- pywavelets=1.4.1=py39h5eee18b_0
- pyyaml=6.0=py39h5eee18b_1
- rdkit=2022.03.5=py39h89e00b9_0
- readline=8.2=h5eee18b_0
- reportlab=3.5.67=py39hfdd840d_1
- requests=2.28.1=py39h06a4308_0
- scikit-image=0.19.3=py39h6a678d5_1
- scikit-learn=1.2.1=py39h6a678d5_0
- scipy=1.10.0=py39h14f4228_1
- seaborn=0.12.2=py39h06a4308_0
- setuptools=65.6.3=py39h06a4308_0
- six=1.16.0=pyhd3eb1b0_1
- smart_open=5.2.1=py39h06a4308_0
- snappy=1.1.9=h295c915_0
- sqlalchemy=1.4.39=py39h5eee18b_0
- sqlite=3.40.1=h5082296_0
- threadpoolctl=2.2.0=pyh0d69192_0
- tidynamics=1.0.0=py_0
- tifffile=2021.7.2=pyhd3eb1b0_2
- tk=8.6.12=h1ccaba5_0
- toml=0.10.2=pyhd3eb1b0_0
- toolz=0.12.0=py39h06a4308_0
- torchaudio=0.12.1=py39_cu113
- torchdrug=0.2.0=h28a677d
- torchvision=0.13.1=py39_cu113
- tqdm=4.64.1=py39h06a4308_0
- typing_extensions=4.4.0=py39h06a4308_0
- tzdata=2022g=h04d1e81_0
- urllib3=1.26.14=py39h06a4308_0
- wheel=0.38.4=py39h06a4308_0
- x264=1!157.20191217=h7b6447c_0
- xz=5.2.10=h5eee18b_1
- yaml=0.2.5=h7b6447c_0
- zfp=0.5.5=h295c915_6
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=ha4553b6_0
- pip:
- absl-py==1.3.0
- antlr4-python3-runtime==4.9.3
- asttokens==2.1.0
- biopython==1.76
- cachetools==5.2.0
- captum==0.2.0
- cilog==1.2.3
- dive-into-graphs==1.0.0
- docker-pycreds==0.4.0
- et-xmlfile==1.1.0
- gitdb==4.0.9
- gitpython==3.1.29
- google-auth==2.14.0
- google-auth-oauthlib==0.4.6
- grpcio==1.50.0
- hydra-core==1.2.0
- importlib-metadata==5.0.0
- ipython==8.6.0
- jedi==0.18.1
- llvmlite==0.39.1
- markdown==3.4.1
- mpmath==1.2.1
- mypy-extensions==0.4.3
- numba==0.56.4
- oauthlib==3.2.2
- omegaconf==2.2.3
- openpyxl==3.0.10
- pathtools==0.1.2
- prefetch-generator==1.0.1
- prody==2.2.0
- promise==2.3
- prompt-toolkit==3.0.32
- protobuf==3.19.6
- psutil==5.9.3
- pyasn1==0.4.8
- pyasn1-modules==0.2.8
- pycocotools==2.0.6
- pygments==2.13.0
- pyscf==1.7.6.post1
- rdkit-pypi==2022.9.1
- requests-oauthlib==1.3.1
- rmsd==1.4
- rsa==4.9
- sentry-sdk==1.10.1
- setproctitle==1.3.2
- shap==0.41.0
- shortuuid==1.0.9
- slicer==0.0.7
- smmap==5.0.0
- stack-data==0.6.0
- sympy==1.11.1
- tabulate==0.9.0
- tensorboard==2.10.1
- tensorboard-data-server==0.6.1
- tensorboard-plugin-wit==1.8.1
- timm==0.3.2
- traitlets==5.5.0
- typed-argument-parser==1.7.2
- typing-inspect==0.8.0
- wandb==0.13.4
- wcwidth==0.2.5
- werkzeug==2.2.2
- zipp==3.10.0