Skill UI

Datamol wraps RDKit in a Pythonic API, delivering SMILES/SELFIES conversions, molecular sanitization, descriptors, fingerprints, 3D conformers, clustering, and cloud-friendly I/O for drug discovery workflows while keeping native rdkit.Chem.Mol compatibility.

Molfeat is a Python hub for turning SMILES or RDKit molecules into 100+ featurizers and pretrained embeddings, powering QSAR, screening, similarity, and deep learning workflows with transformers, calculators, caching, and parallel processing.

RDKit Cheminformatics Toolkit delivers Python APIs for reading/writing SMILES/SDF/InChI, sanitizing molecules, computing descriptors and fingerprints, running substructure searches/reactions, and visualizing structures for drug discovery and cheminformatics workflows.