The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

Abstract Background The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit, providing data structures to represent chemical concepts along with methods to manipulate such structures and perform computations on them. The library implements a wide variety of cheminfor...

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Bibliographic Details
Main Authors: Egon L. Willighagen, John W. Mayfield, Jonathan Alvarsson, Arvid Berg, Lars Carlsson, Nina Jeliazkova, Stefan Kuhn, Tomáš Pluskal, Miquel Rojas-Chertó, Ola Spjuth, Gilleain Torrance, Chris T. Evelo, Rajarshi Guha, Christoph Steinbeck
Format: Article
Language:English
Published: BMC 2017-06-01
Series:Journal of Cheminformatics
Subjects:
Java
Cheminformatics
Bioinformatics
Metabolomics
Depiction
Online Access:http://link.springer.com/article/10.1186/s13321-017-0220-4

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