A rule-based algorithm for automatic bond type perception

A rule-based algorithm for automatic bond type perception

<p>Abstract</p> <p>Assigning bond orders is a necessary and essential step for characterizing a chemical structure correctly in force field based simulations. Several methods have been developed to do this. They all have advantages but with limitations too. Here, an automatic algor...

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Bibliographic Details
Main Authors: Zhang Qian, Zhang Wei, Li Youyong, Wang Junmei, Zhang Liling, Hou Tingjun
Format: Article
Language:English
Published: BMC 2012-10-01
Series:Journal of Cheminformatics
Subjects:
Bond type perception
Bond order
Chemical bond
Molecular modeling
Online Access:http://www.jcheminf.com/content/4/1/26

Internet

http://www.jcheminf.com/content/4/1/26

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