Skills with output "Fingerprint data"

Cheminformatics Molecules SMILES Fingerprints

★ 0 · Updated 2026-10-08

Provides Python workflows for molecular structure handling, sanitization, descriptors, fingerprints, similarity, substructure search, reactions, coordinate generation, and visualization.

⚙ Parse molecular structures ⚙ Write molecular representations ⚙ Sanitize molecular structures

alterlab-rdkit - Advanced RDKit cheminformatics toolkit

cheminformatics molecular analysis RDKit drug discovery

★ 7 · Updated 2026-10-07

Provides Python guidance for molecular structure handling, analysis, descriptors, fingerprints, substructure searches, reactions, coordinates, and visualization with RDKit.

⚙ Read molecular structures ⚙ Write molecular representations ⚙ Sanitize molecular structures

datamol - Perform cheminformatics with datamol

cheminformatics molecular processing RDKit drug discovery

★ 650 · Updated 2026-10-04

Provides a Pythonic interface for molecular parsing, standardization, descriptors, fingerprints, clustering, conformers, fragmentation, visualization, and file I/O.

⚙ Parse molecular formats ⚙ Standardize molecular structures ⚙ Compute molecular descriptors