A rule-based algorithm for automatic bond type perception

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 algorithm for assigning chemical connectiv...

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Detalles Bibliográficos
Autores principales: Zhang, Qian, Zhang, Wei, Li, Youyong, Wang, Junmei, Zhang, Liling, Hou, Tingjun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2012
Materias:
Methodology
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3557220/
https://www.ncbi.nlm.nih.gov/pubmed/23113939
http://dx.doi.org/10.1186/1758-2946-4-26

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3557220/
https://www.ncbi.nlm.nih.gov/pubmed/23113939
http://dx.doi.org/10.1186/1758-2946-4-26

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