Web-based molecule sketcher

Universal cheminformatics toolkit, utilities and database search tools

React components integrating OpenChemLib

Parser for chemical table file (CTfile) a family of text-based chemical file formats (e.g. Molfile, SDfile) that describe molecules and chemical reactions.

Demiurge is a Python tool for generating ML input data from simulated ¹H/¹³C NMR spectra or ECFP4 fingerprints. It uses local NMRshiftDB2 prediction and RDKit, producing ML-ready CSVs from SMILES in minutes.

An encoder for fragmental code of substructures superposition (FCSS). FCSP is historical name obtained by transilteration