Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
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Dependencies
- click >=8.0.0
- 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
python_full_version >= "3.11"
- 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
13 optional dependencies
-
aizynthfinder<5,>=4.4.1[retrosynthesis]python_full_version < "3.13" and extra == "retrosynthesis"
-
mypy[lint]extra == "lint"
-
nvidia-cublas-cu12[docking-gpu]extra == "docking-gpu"
-
nvidia-cuda-runtime-cu12[docking-gpu]extra == "docking-gpu"
-
nvidia-cufft-cu12[docking-gpu]extra == "docking-gpu"
-
nvidia-cusolver-cu12[docking-gpu]extra == "docking-gpu"
-
nvidia-cusparse-cu12[docking-gpu]extra == "docking-gpu"
-
pyright[lint]extra == "lint"
-
pytest[test]extra == "test"
-
pytest-cov[test]extra == "test"
-
ruff[lint]extra == "lint"
-
shepherd-score>=1.2.1[shepherd]extra == "shepherd"
-
torch>=1.13[sync]extra == "sync"