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.
انسٹال کرنے کے بعد، آپ یہ اسکل ٹرمینل میں درج ذیل کمانڈ چلا کر استعمال کر سکتے ہیں:
skills use datamol