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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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書目詳細資料
發表在:J Cheminform
Main Authors: Welsh, Ivan D., Allison, Jane R.
格式: Artigo
語言:Inglês
出版: Springer International Publishing 2019
主題:
在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC6419789/
https://ncbi.nlm.nih.gov/pubmed/30840171
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-019-0340-0
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