cdk-chemistry

Chemistry Development Kit

The CDK is an open-source Java software for cheminformatics and bioinformatics. Key Features: * Molecule and reaction valence bond representation. * Read and write file formats: SMILES, SDF, InChI, Mol2, CML, and others. * Efficient molecule processing algorithms: Ring Finding, Kekulisation, Aromaticity. * Coordinate generation and rendering. * Canonical identifiers for fast exact searching. * Substructure and SMARTS pattern searching. * ECFP, Daylight, MACCS, and other fingerprint methods for similarity searching. * QSAR descriptor calculations