UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.

ABSTRACT: UniChem is a low-maintenance, fast and freely available compound identifier mapping service, recently made available on the Internet. Until now, the criterion of molecular equivalence within UniChem has been on the basis of complete identity between Standard InChIs. However, a limitation of this approach is that stereoisomers, isotopes and salts of otherwise identical molecules are not considered as related. Here, we describe how we have exploited the layered structural representation of the Standard InChI to create new functionality within UniChem that integrates these related molecular forms. The service, called 'Connectivity Search' allows molecules to be first matched on the basis of complete identity between the connectivity layer of their corresponding Standard InChIs, and the remain

SUBMITTER: Chambers J 

PROVIDER: S-EPMC4158273 | biostudies-literature | 2014 Dec

REPOSITORIES: biostudies-literature