On InChI and evaluating the quality of cross-reference links.

ABSTRACT:

Background

There are many databases of small molecules focused on different aspects of research and its applications. Some tasks may require integration of information from various databases. However, determining which entries from different databases represent the same compound is not straightforward. Integration can be based, for example, on automatically generated cross-reference links between entries. Another approach is to use the manually curated links stored directly in databases. This study employs well-established InChI identifiers to measure the consistency and completeness of the manually curated links by comparing them with the automatically generated ones.

Results

We used two different tools to generate InChI identifiers and observed some ambiguities in their ou

SUBMITTER: Galgonek J 

PROVIDER: S-EPMC4005828 | biostudies-literature | 2014

REPOSITORIES: biostudies-literature