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.
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Different to other cheminformatics frameworks, OpenChemLib also provides
user interface components that allow one to easily embed chemical functionality
into Java applications, e.g. to display or edit chemical structures or
reactions.
Installed Size: 8.4 MB
Architectures: all