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Dependencies
- datamol >=0.8.0
- jinja2 >=3.0.0
- matplotlib >=3.4.0
- medchem >=0.1.0
- mols2grid
- numpy >=1.21.0
- pandas >=2.0.0
- plotly >=5.0.0
- posecheck-fast >=0.1.6
- prolif >=2.1.0
- pyyaml >=5.4.0
- rdkit >=2022.3.0
- rich >=13.0.0
- seaborn >=0.11.0
- syba
- typer >=0.9.0
- xgboost >=2
8 optional dependencies
- aizynthfinder[retrosynthesis]
- mypy[lint]
- pyright[lint]
- pytest[test]
- pytest-cov[test]
- ruff[lint]
- shepherd-score[shepherd]
- torch[sync]