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Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database

Computer descriptions of chemical molecular connectivity are necessary for searching chemical databases and for predicting chemical properties from molecular structure. In this article, the ongoing work to describe the chemical connectivity of entries contained in the Crystallography Open Database (...

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Detalhes bibliográficos
Publicado no:J Cheminform
Main Authors: Quirós, Miguel, Gražulis, Saulius, Girdzijauskaitė, Saulė, Merkys, Andrius, Vaitkus, Antanas
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2018
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5959826/
https://ncbi.nlm.nih.gov/pubmed/29777317
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-018-0279-6
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