Carlssonlab/MolSanitizer

Open-source tool to generate 3D-ready small molecules for virtual screening

Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock

rdkit scripts making life easier

ChemAudit helps researchers validate, standardize, and assess the quality of chemical structures before using them in machine learning models or chemical databases. Upload individual molecules or batch process up to 1 million compounds with real-time progress tracking.

The Chemical Data Processing Toolkit

Universal cheminformatics toolkit, utilities and database search tools

Large Multi-Modal Chem-Informatics dataset of 7B+ molecules with fingerprints and 3D conformers for drug discovery

Molecular Processing Made Easy.

The official sources for the RDKit library