Bug#934145: ITP: openchemlib -- framework providing cheminformatics core functionality

[merkys@debian.org]

Package: wnpp
Owner: Andrius Merkys <merkys@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