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Dependencies
- datamol >=0.8.0
- filelock
- fsspec >=2021.9
- gcsfs >=2021.9
- h5py
- joblib
- loguru
- matplotlib
- mordredcommunity
- numpy
- packaging
- pandas
- platformdirs
- pmapper
- pyarrow
- pydantic >=2.0.0
- python-dotenv
- pyyaml
- rdkit
- s3fs >=2021.9
- scikit-learn
- scipy
- torch >=1.13
- tqdm
35 optional dependencies
- black[test]
- dgl[all]
- dgl[dgl]
- dgllife[all]
- dgllife[dgl]
- fcd-torch[all]
- fcd-torch[fcd]
- graphormer-pretrained[all]
- graphormer-pretrained[graphormer]
- ipywidgets[viz]
- ipywidgets[all]
- markdown-include[docs]
- mdx-truly-sane-lists[docs]
- mike[docs]
- mkdocs[docs]
- mkdocs-jupyter[docs]
- mkdocs-material[docs]
- mkdocstrings[docs]
- mkdocstrings-python[docs]
- molfeat[dev]
- nglview[all]
- nglview[viz]
- pre-commit[dev]
- pytest[test]
- pytest-cov[test]
- pytest-dotenv[test]
- pytest-xdist[test]
- ruff[test]
- sentencepiece[transformer]
- tokenizers[transformer]
- tokenizers[all]
- torch-geometric[pyg]
- torch-geometric[all]
- transformers[all]
- transformers[transformer]