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| Package | Optional | Group |
|---|---|---|
| deepchem | false | |
| molify | false | |
| pytdc | false | |
| rdkit2ase | false | |
| chembl-downloader | true | notebooks |
| deepmd-kit | true | dpa-adapt |
| dpdata | true | docs |
| inspect-evals | true | sciknoweval |
| mdanalysis | true | extra-formats |
| megnet | true | molecules |
| nglview | true | rdkit |
| seqme | true | molecule-descriptors |
| swanlab | true | media |
| torch-geometric | true | full |
| wandb | true | media |