ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK)

Abstract The Ertl algorithm for automated functional groups (FG) detection and extraction of organic molecules is implemented on the basis of the Chemistry Development Kit (CDK). A distinct impact of the chosen CDK aromaticity model is demonstrated by an FG analysis of the ChEMBL database compounds....

Full description

Bibliographic Details
Main Authors: Sebastian Fritsch, Stefan Neumann, Jonas Schaub, Christoph Steinbeck, Achim Zielesny
Format: Article
Language:English
Published: BMC 2019-06-01
Series:Journal of Cheminformatics
Subjects:
Chemistry Development Kit
CDK
Functional group
Aromaticity
Electron donation
Cycle finder
Online Access:http://link.springer.com/article/10.1186/s13321-019-0361-8

Internet

http://link.springer.com/article/10.1186/s13321-019-0361-8

Similar Items