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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