OpenChemLib is Java based framework providing
cheminformatics core functionality and user interface components. Its
main focus is on organics chemistry and small molecules. It is built
around a StereoMolecule class, which represents a molecule using atom
and bond tables, provides atom neighbours, ring and aromaticity
information, and supports MDL's concept of enhanced stereo
representation. Additional classes provide, 2D-depiction, descriptor
calculation, molecular similarity and substructure search, reaction
search, property prediction, conformer generation, support for molfile
and SMILES formats, energy minimization, ligand-protein interactions,
and more. OpenChemLib's idcode represents molecules, fragments or reactions as canonical, very compact string that includes stereo and query features.
Different to other cheminformatics frameworks, OpenChemLib also
provides user interface components that allow to easily embed chemical
functionality into Java applications, e.g. to display or edit chemical
structures or reactions.
Dependencies
OpenChemLib requires JRE 8 or newer including JavaFX. Otherwise, there are no dependencies.