Cheminformatics
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Chemical Informatics Information. 
Please post information here that relates to chemical data handling, chemical databases, molecular structure representation or file formats etc.
IUPAC International chemical identifier (InChI)
An International chemical identifier (InChI) has been developed by the International Union for Pure and Applied Chemistry (IUPAC) and the US National Institute for Science and Technology (NIST). The purpose of the InChI is to provide a rigourous method for describing a chemical structure by a text string. It is required that two different structures have different InChI strings, identical structures must produce the same InChI even though conventional chemical drawing packages may allow them to be drawn in different ways.
The InChI provides a comprehensive system to deal with the various subtle factors that distinguish supposedly similar chemical structures. These factors include isotopic enrichment, bound bond (sp2) and tetraheral (sp3) stererochemistry, as well as different states of protonation and proton attachment (tautomerism).
(1) Linux and Windows software for computing InChI strings from molecular structure files may be downloaded from the official IUPAC InChI site at http://www.iupac.org/inchi/
(2) The unofficial InChI FAQ is a valuable source of explanation and examples created by the University of Cambridge group. You can find it here InChI FAQ
(3) Further helpul information on InChI resources can be found at the InChI Info site http://inchi.info/
(4) A friendly online molecular editor that can create InChI strings from structure drawings and vice versa, is the Pubchem online editor Pubchem Editor Page
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