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environment.yml
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environment.yml
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name: gearnetenv
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
- ca-certificates=2023.11.17=hbcca054_0
- comm=0.2.1=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=6.28.0=pyhd33586a_0
- ipython=8.12.0=pyh41d4057_0
- jedi=0.19.1=pyhd8ed1ab_0
- jupyter_client=7.3.4=pyhd8ed1ab_0
- jupyter_core=5.7.1=py38h578d9bd_0
- ld_impl_linux-64=2.38=h1181459_1
- libffi=3.4.4=h6a678d5_0
- libgcc-ng=11.2.0=h1234567_1
- 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
- ncurses=6.4=h6a678d5_0
- nest-asyncio=1.5.8=pyhd8ed1ab_0
- openssl=3.0.12=h7f8727e_0
- packaging=23.2=pyhd8ed1ab_0
- parso=0.8.3=pyhd8ed1ab_0
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pip=23.3.1=py38h06a4308_0
- platformdirs=4.1.0=pyhd8ed1ab_0
- prompt-toolkit=3.0.42=pyha770c72_0
- prompt_toolkit=3.0.42=hd8ed1ab_0
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pygments=2.17.2=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=68.2.2=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=5.14.1=pyhd8ed1ab_0
- typing_extensions=4.9.0=pyha770c72_0
- wcwidth=0.2.13=pyhd8ed1ab_0
- wheel=0.41.2=py38h06a4308_0
- xz=5.4.5=h5eee18b_0
- zeromq=4.3.4=h2531618_0
- zlib=1.2.13=h5eee18b_0
- pip:
- appdirs==1.4.4
- attrs==23.2.0
- beautifulsoup4==4.12.2
- biopython==1.83
- bioservices==1.11.2
- bs4==0.0.1
- cattrs==23.2.3
- certifi==2023.11.17
- charset-normalizer==3.3.2
- click==8.1.7
- colorama==0.4.6
- colorlog==6.8.0
- contourpy==1.1.1
- cycler==0.12.1
- dataclasses==0.6
- dgl==1.1.3
- docker-pycreds==0.4.0
- easydev==0.12.1
- easydict==1.11
- exceptiongroup==1.2.0
- fair-esm==2.0.0
- filelock==3.14.0
- fonttools==4.47.0
- fsspec==2024.3.1
- fuzzywuzzy==0.18.0
- gevent==23.9.1
- gitdb==4.0.11
- gitpython==3.1.42
- greenlet==3.0.3
- grequests==0.7.0
- h5py==3.10.0
- huggingface-hub==0.22.2
- idna==3.6
- importlib-resources==6.1.1
- ipywidgets==8.1.2
- jinja2==3.1.2
- joblib==1.3.2
- jupyterlab-widgets==3.0.10
- kiwisolver==1.4.5
- lmdb==1.4.1
- lxml==5.1.0
- markupsafe==2.1.3
- matplotlib==3.7.5
- networkx==3.1
- ninja==1.11.1.1
- numpy==1.24.4
- pandas==2.0.3
- pillow==10.2.0
- protobuf==4.25.3
- psutil==5.9.7
- pyparsing==3.1.1
- pypdb==2.3
- pytdc==0.4.1
- pytz==2023.3.post1
- pyyaml==6.0.1
- rdkit==2023.9.5
- rdkit-pypi==2022.9.5
- requests==2.31.0
- requests-cache==1.1.1
- scikit-learn==1.3.2
- scipy==1.10.1
- seaborn==0.13.2
- sentry-sdk==1.40.6
- setproctitle==1.3.3
- smmap==5.0.1
- soupsieve==2.5
- suds-community==1.1.2
- threadpoolctl==3.2.0
- torch==1.12.0+cu116
- torch-cluster==1.6.0+pt112cu116
- torch-geometric==2.4.0
- torch-scatter==2.1.0+pt112cu116
- torchaudio==0.12.0+cu116
- torchdrug==0.2.1
- torchvision==0.13.0+cu116
- tqdm==4.66.1
- tzdata==2023.4
- url-normalize==1.4.3
- urllib3==2.1.0
- wandb==0.16.3
- widgetsnbextension==4.0.10
- wrapt==1.16.0
- xmltodict==0.13.0
- zipp==3.17.0
- zope-event==5.0
- zope-interface==6.1