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sbdd.yaml
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sbdd.yaml
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channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- asttokens=2.4.1=pyhd8ed1ab_0
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=pyhd8ed1ab_3
- backports.functools_lru_cache=1.6.5=pyhd8ed1ab_0
- ca-certificates=2024.3.11=h06a4308_0
- comm=0.1.4=pyhd8ed1ab_0
- debugpy=1.6.7=py38h6a678d5_0
- decorator=5.1.1=pyhd8ed1ab_0
- entrypoints=0.4=pyhd8ed1ab_0
- executing=2.0.1=pyhd8ed1ab_0
- ipykernel=6.26.0=pyhf8b6a83_0
- ipython=8.12.0=pyh41d4057_0
- jedi=0.19.1=pyhd8ed1ab_0
- jupyter_client=7.3.4=pyhd8ed1ab_0
- jupyter_core=5.5.0=py38h578d9bd_0
- ld_impl_linux-64=2.38=h1181459_1
- libffi=3.4.4=h6a678d5_0
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=7.5.0=ha8ba4b0_17
- libgfortran4=7.5.0=ha8ba4b0_17
- libgomp=11.2.0=h1234567_1
- libsodium=1.0.18=h36c2ea0_1
- libstdcxx-ng=11.2.0=h1234567_1
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mpi=1.0=mpich
- mpi4py=3.1.4=py38hfc96bbd_0
- mpich=3.3.2=hc856adb_0
- ncurses=6.4=h6a678d5_0
- nest-asyncio=1.5.8=pyhd8ed1ab_0
- openssl=3.0.13=h7f8727e_2
- packaging=23.2=pyhd8ed1ab_0
- parso=0.8.3=pyhd8ed1ab_0
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pip=23.3=py38h06a4308_0
- platformdirs=3.11.0=pyhd8ed1ab_0
- prompt-toolkit=3.0.39=pyha770c72_0
- prompt_toolkit=3.0.39=hd8ed1ab_0
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pygments=2.16.1=pyhd8ed1ab_0
- python=3.8.18=h955ad1f_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.8=2_cp38
- pyzmq=25.1.0=py38h6a678d5_0
- readline=8.2=h5eee18b_0
- setuptools=68.0.0=py38h06a4308_0
- six=1.16.0=pyh6c4a22f_0
- sqlite=3.41.2=h5eee18b_0
- stack_data=0.6.2=pyhd8ed1ab_0
- tk=8.6.12=h1ccaba5_0
- tornado=6.1=py38h0a891b7_3
- traitlets=5.13.0=pyhd8ed1ab_0
- typing_extensions=4.8.0=pyha770c72_0
- wcwidth=0.2.9=pyhd8ed1ab_0
- wheel=0.41.2=py38h06a4308_0
- xz=5.4.2=h5eee18b_0
- zeromq=4.3.4=h2531618_0
- zlib=1.2.13=h5eee18b_0
- pip:
- absl-py==2.0.0
- appdirs==1.4.4
- autodocktools-py3==1.5.7.post1+9.gda0c87c
- biopandas==0.4.1
- biopython==1.81
- biotite==0.40.0
- cachetools==5.3.2
- certifi==2022.12.7
- charset-normalizer==2.1.1
- click==8.1.7
- conda-pack==0.7.1
- contourpy==1.1.1
- cycler==0.12.1
- docker-pycreds==0.4.0
- docutils==0.17.1
- e3fp==1.2.5
- easydict==1.11
- exceptiongroup==1.2.1
- filelock==3.9.0
- fonttools==4.44.0
- fsspec==2024.6.0
- gitdb==4.0.11
- gitpython==3.1.40
- google-auth==2.23.3
- google-auth-oauthlib==1.0.0
- grpcio==1.59.0
- h5py==3.11.0
- huggingface-hub==0.23.3
- idna==3.4
- importlib-metadata==6.8.0
- importlib-resources==6.1.1
- iniconfig==2.0.0
- jinja2==3.1.2
- joblib==1.3.2
- kiwisolver==1.4.5
- lmdb==1.4.1
- markdown==3.5
- markupsafe==2.1.2
- matplotlib==3.7.1
- meeko==0.1.dev3
- mmcif-pdbx==2.0.1
- mmh3==4.1.0
- mpmath==1.3.0
- msgpack==1.0.8
- networkx==3.0
- numpy==1.23.0
- oauthlib==3.2.2
- openbabel-wheel==3.1.1.19
- pandas==2.0.3
- pdb2pqr==3.6.1
- pillow==9.3.0
- pluggy==1.5.0
- propka==3.5.0
- protobuf==4.24.4
- psutil==5.9.6
- pyasn1==0.5.0
- pyasn1-modules==0.3.0
- pyg-lib==0.3.0+pt21cu118
- pyparsing==3.1.1
- pytest==8.2.1
- pytz==2023.3.post1
- pyyaml==6.0.1
- rdkit==2023.9.1
- requests==2.28.1
- requests-oauthlib==1.3.1
- rsa==4.9
- scikit-learn==1.3.2
- scipy==1.10.1
- sdaxen-python-utilities==0.1.5
- seaborn==0.13.0
- sentry-sdk==1.39.1
- setproctitle==1.3.3
- smart-open==7.0.4
- smmap==5.0.1
- standardiser==0.1.9
- sympy==1.12
- tensorboard==2.14.0
- tensorboard-data-server==0.7.2
- threadpoolctl==3.2.0
- tomli==2.0.1
- torch==2.1.0+cu118
- torch-cluster==1.6.3+pt21cu118
- torch-geometric==2.4.0
- torch-scatter==2.1.2+pt21cu118
- torch-sparse==0.6.18+pt21cu118
- torch-spline-conv==1.2.2+pt21cu118
- torchaudio==2.1.0+cu118
- torchvision==0.16.0+cu118
- tqdm==4.66.1
- triton==2.1.0
- typing-extensions==4.4.0
- tzdata==2023.3
- urllib3==1.26.13
- vina==1.2.2
- wandb==0.16.1
- werkzeug==3.0.1
- wrapt==1.16.0
- zipp==3.17.0