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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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| 發表在: | J Cheminform |
|---|---|
| Main Authors: | , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
Springer International Publishing
2019
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| 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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