Automated simultaneous assignment of bond orders and formal charges

Bond orders and formal charges are fundamental chemical descriptors. In cheminformatic applications it is necessary to be able to assign these properties to a given molecular structure automatically, given minimal input information. Here we describe a method for determining the bond order and formal...

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Detalles Bibliográficos
Autores principales: Welsh, Ivan D., Allison, Jane R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2019
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6419789/
https://www.ncbi.nlm.nih.gov/pubmed/30840171
http://dx.doi.org/10.1186/s13321-019-0340-0

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6419789/
https://www.ncbi.nlm.nih.gov/pubmed/30840171
http://dx.doi.org/10.1186/s13321-019-0340-0

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