The CDK is an open-source Java library 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 The title and description of this software correspond with the situation when the software metadata was imported to ACRIS. The most recent version of metadata is available in the original repository.

2022