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

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

Abstract 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 D...

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Bibliographic Details
Main Authors: Miguel Quirós, Saulius Gražulis, Saulė Girdzijauskaitė, Andrius Merkys, Antanas Vaitkus
Format: Article
Language:English
Published: BMC 2018-05-01
Series:Journal of Cheminformatics
Subjects:
Crystallography Open Database
Open access to scientific data
Crystal structure database
Molecular structure
SMILES
Substructure search
Online Access:http://link.springer.com/article/10.1186/s13321-018-0279-6

Internet

http://link.springer.com/article/10.1186/s13321-018-0279-6

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