datamol
A Pythonic wrapper around RDKit with simplified interfaces and sensible defaults. Preferred for standard drug discovery workflows including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformer generation, and parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
Installation and usage
A Pythonic wrapper around RDKit with simplified interfaces and sensible defaults. Preferred for standard drug discovery workflows including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformer generation, and parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
ইনস্টল করার পর, টার্মিনালে নিচের কমান্ড চালিয়ে আপনি এই স্কিল ব্যবহার করতে পারবেন:
skills use datamol