InChI-the worldwide chemical structure identifier standard

S Heller, A McNaught, S Stein, D Tchekhovskoi… - Journal of …, 2013 - Springer
Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard
has become the international, worldwide standard for defined chemical structures. This …

[PDF][PDF] The IUPAC international chemical identifier

A McNaught - Chemistry international, 2006 - degruyter.com
The emergence of computerized information-handling systems has had an enormous impact
on chemistry and chemists. The ease with which chemical information can be shuttled …

An open standard for chemical structure representation: The IUPAC chemical identifier

SE Stein, SR Heller, DV Tchekhovskoi - 2003 - nist.gov
IUPAC has long been involved in the development of systematic and standard procedures
for naming chemical substances on the basis of their structure. The resulting rules of …

InChI version 1.06: now more than 99.99% reliable

JM Goodman, I Pletnev, P Thiessen, E Bolton… - Journal of …, 2021 - Springer
The software for the IUPAC Chemical Identifier, InChI, is extraordinarily reliable. It has been
tested on large databases around the world, and has proved itself to be an essential tool in …

InChI, the IUPAC international chemical identifier

SR Heller, A McNaught, I Pletnev, S Stein… - Journal of …, 2015 - Springer
InChI, the IUPAC International Chemical Identifier | Journal of Cheminformatics Skip to main
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PubChem chemical structure standardization

VD Hähnke, S Kim, EE Bolton - Journal of cheminformatics, 2018 - Springer
Background PubChem is a chemical information repository, consisting of three primary
databases: Substance, Compound, and BioAssay. When individual data contributors submit …

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

M Quirós, S Gražulis, S Girdzijauskaitė… - Journal of …, 2018 - Springer
Computer descriptions of chemical molecular connectivity are necessary for searching
chemical databases and for predicting chemical properties from molecular structure. In this …

UniChem: a unified chemical structure cross-referencing and identifier tracking system

J Chambers, M Davies, A Gaulton, A Hersey… - Journal of …, 2013 - Springer
UniChem is a freely available compound identifier mapping service on the internet,
designed to optimize the efficiency with which structure-based hyperlinks may be built and …

Comparison of the NCI open database with seven large chemical structural databases

JH Voigt, B Bienfait, S Wang… - Journal of chemical …, 2001 - ACS Publications
Eight large chemical databases have been analyzed and compared to each other. Central to
this comparison is the open National Cancer Institute (NCI) database, consisting of …

Enhancement of the chemical semantic web through the use of InChI identifiers

SJ Coles, NE Day, P Murray-Rust, HS Rzepa… - Organic & biomolecular …, 2005 - pubs.rsc.org
Enhancement of the chemical semantic web through the use of InChI identifiers - Organic &
Biomolecular Chemistry (RSC Publishing) DOI:10.1039/B502828K Royal Society of Chemistry …