thsa
commented
5 years ago Dear Andrius,
here is a description to OpenChemLib, which I have also added to the README.md (which will be updated this night).
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.
I hope, this is OK for your purpose.
Best wishes,
Thomas
On Tue, Aug 6, 2019 at 12:30 PM Andrius Merkys notifications@github.com wrote:
I am preparing a Debian package for openchemlib. Each package on Debian requires a description of at least ~200 characters. What would be the best description for openchemlib? It could as well go to README.md.
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merkys
I am preparing a Debian package for openchemlib. Each package on Debian requires a description of at least ~200 characters. What would be the best description for openchemlib? It could as well go to README.md.