化学开发工具包（CDK）：一个用于化学信息学和生物信息学的开源Java库。

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.

作者信息

Steinbeck Christoph, Han Yongquan, Kuhn Stefan, Horlacher Oliver, Luttmann Edgar, Willighagen Egon

机构信息

Max-Planck-Institute of Chemical Ecology, Jena, Germany.

出版信息

J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):493-500. doi: 10.1021/ci025584y.

DOI:10.1021/ci025584y

PMID:12653513

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4901983/

Abstract

The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Application scenarios as well as access information for interested users and potential contributors are given.

摘要

化学开发工具包（CDK）是一个免费的开源Java库，用于结构化学信息学和生物信息学。文中描述了它的架构和功能，以及由来自学术机构和工业机构的国际合作团队作为开源项目进行的开发情况。CDK提供了分子信息学中许多常见任务的方法，包括化学结构的二维和三维渲染、输入/输出例程、SMILES解析和生成、环搜索、同构检查、结构图生成等。还给出了应用场景以及感兴趣的用户和潜在贡献者的访问信息。