Package: wnpp Owner: Andrius Merkys <mer...@debian.org> Severity: wishlist
* Package name : openchemlib Version : 2019.7.0 Upstream Author : Idorsia Pharmaceuticals Ltd * URL : https://github.com/Actelion/openchemlib * License : BSD-3-clause Programming Lang: Java Description : framework providing cheminformatics core functionality 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. Remark: This package is to be maintained with Debian Java Maintainers at https://salsa.debian.org/java-team/openchemlib -- Andrius Merkys Vilnius University Institute of Biotechnology, Saulėtekio al. 7, room V325 LT-10257 Vilnius, Lithuania