Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation

Ambit-SMIRKS: a software module for reaction representation, reaction search and structure transformation

Abstract Ambit-SMIRKS is an open source software, enabling structure transformation via the SMIRKS language and implemented as an extension of Ambit-SMARTS. As part of the Ambit project it builds on top of The Chemistry Development Kit (The CDK). Ambit-SMIRKS provides the following functionalities:...

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Bibliographic Details
Main Authors: Nikolay Kochev, Svetlana Avramova, Nina Jeliazkova
Format: Article
Language:English
Published: BMC 2018-08-01
Series:Journal of Cheminformatics
Subjects:
SMIRKS
Linear notation
Software library
Reaction presentation
Structure transformation
Online Access:http://link.springer.com/article/10.1186/s13321-018-0295-6

Internet

http://link.springer.com/article/10.1186/s13321-018-0295-6

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