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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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| Publicado no: | J Cheminform |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2019
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| Assuntos: | |
| Acesso em linha: | 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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