Open Babel
A chemical toolbox designed to speak the many languages of chemical data. It converts between file formats (SMILES, PDB, Mol2, CML) and provides a library for cheminformatics, substructure searching, and chemical property calculation.
Features
- Formats: 110+ chemical file formats
- Conversion: SMILES, InChI, PDB, SDF, MOL2
- Fingerprints: FP2, FP3, FP4, MACCS
- Properties: MW, logP, TPSA, rotatable bonds
Citation
O'Boyle, N.M. et al. Open Babel: An open chemical toolbox. J. Cheminform. 3, 33 (2011). DOI:10.1186/1758-2946-3-33