[HTML][HTML] 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 …
tested on large databases around the world, and has proved itself to be an essential tool in …
Many InChIs and quite some feat
WA Warr - Journal of computer-aided molecular design, 2015 - Springer
Fifteen years have passed since the International Union of Pure and Applied Chemistry
(IUPAC) international chemical identifier (InChI) project [1–8] was initiated in 2000. The …
(IUPAC) international chemical identifier (InChI) project [1–8] was initiated in 2000. The …
[HTML][HTML] The IUPAC international chemical identifier (InChI)
SR Heller, AD McNaught - Chemistry International, 2009 - degruyter.com
Two examples of InChI representations are given below. It is important to recognize,
however, that InChI strings are intended for use by computers and end users need not …
however, that InChI strings are intended for use by computers and end users need not …
[HTML][HTML] InChI-the worldwide chemical structure identifier standard
Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard
has become the international, worldwide standard for defined chemical structures. This …
has become the international, worldwide standard for defined chemical structures. This …
[HTML][HTML] UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers
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 …
service, recently made available on the Internet. Until now, the criterion of molecular …
[HTML][HTML] InChI, the IUPAC international chemical identifier
InChI, the IUPAC International Chemical Identifier | Journal of Cheminformatics Skip to main
content SpringerLink Account Menu Find a journal Publish with us Track your research Search …
content SpringerLink Account Menu Find a journal Publish with us Track your research Search …
[HTML][HTML] International chemical identifier for reactions (RInChI)
G Grethe, G Blanke, H Kraut, JM Goodman - Journal of cheminformatics, 2018 - Springer
Abstract The Reaction InChI (RInChI) extends the idea of the InChI, which provides a unique
descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have …
descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have …
[HTML][HTML] Can an InChI for nano address the need for a simplified representation of complex nanomaterials across experimental and nanoinformatics studies?
Chemoinformatics has developed efficient ways of representing chemical structures for
small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) …
small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) …
[HTML][HTML] KNIME-CDK: Workflow-driven cheminformatics
S Beisken, T Meinl, B Wiswedel, LF de Figueiredo… - BMC …, 2013 - Springer
Background Cheminformaticians have to routinely process and analyse libraries of small
molecules. Among other things, that includes the standardization of molecules, calculation of …
molecules. Among other things, that includes the standardization of molecules, calculation of …
[HTML][HTML] PubChem chemical structure standardization
Background PubChem is a chemical information repository, consisting of three primary
databases: Substance, Compound, and BioAssay. When individual data contributors submit …
databases: Substance, Compound, and BioAssay. When individual data contributors submit …