InChITRUST
InChI: open-source chemical structure representation algorithm
InChITRUST
Cheminformatics Publication

Representation of chemical structures

by |Published

Representation of chemical structures\

Wendy A. Warr,
Wires Computational Molecular Science, Volume1, Issue4, July/August 2011, Pages 557-579
First published: 30 March 2011 https://doi.org/10.1002/wcms.36

Abstract: At the root of applications for substructure and similarity searching, reaction retrieval, synthesis planning, drug discovery, and physicochemical property prediction is the need for a machine‐readable representation of a structure. Systematic nomenclature is unsuitable, and notations and fragment codes have been superseded, except in certain specific applications. Connection tables are widely used, but there is no formal standard. Recently the International Union of Pure and Applied Chemistry (IUPAC) International Chemical Identifier (InChI) has started to attract interest. This review also summarizes the representation of chemical reactions and three dimensional structures.

Information
Content Type Non OER
DOI DOI: 10.1002/wcms.36
Content Link https://doi.org/10.1002/wcms.36
Content Status publish
Number of Comments No Comments
Date Published
Content Tags Cheminformatics, Publication

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