computational-chemistryresearch
datamol
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
maintainer
Microck
Actualizado 12/2/2025
Estrellas
157
Forks
22
quick start
Installation and usage
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
Instalación
$ install --globalskills.sh
Uso
Después de instalarlo, puedes usar este skill ejecutando el siguiente comando en tu terminal:
skills use datamol