套件：libopenchemlib-java（2021.2.0+dfsg-1）
libopenchemlib-java 的相關連結
Debian 的資源：
下載原始碼套件 openchemlib：
- [openchemlib_2021.2.0+dfsg-1.dsc]
- [openchemlib_2021.2.0+dfsg.orig.tar.xz]
- [openchemlib_2021.2.0+dfsg-1.debian.tar.xz]
維護小組：
外部的資源：
- 主頁 [github.com]
相似套件：
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 one to easily embed chemical functionality into Java applications, e.g. to display or edit chemical structures or reactions.
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