Macs in Chemistry

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InChI, the IUPAC International Chemical Identifier

 

InChI is the International Chemical Identifier developed under the auspices of IUPAC and are intended to be unique identifiers, they are freely usable and non-proprietary; they can be computed from structural information and do not have to be assigned by some organization;most of the information in an InChI is human readable (in theory!).

A recent paper in J Cheminformatics DOI describes the design, layout and algorithms of InChI, if you want to understand or implement the code this is a great starting point.

The paper is organized as follows. First, we discuss the general concepts associated with chemical identifiers. Then we outline the design goals of InChI and our general approach, focussing on the InChI model of chemical structure and the hierarchical layered structure of the Identifier; the concept of Standard InChI is introduced. This is followed by a detailed description of each of the possible major InChI layers, accounting for molecular connectivity, charge, stereochemistry, isotopic enrichment, position of hydrogen atoms and bonding in metal compounds, and the sublayers associated with these layers. We then describe the workflow of InChI generation (normalization, canonicalization, and serialization stages), as well as generation of the compact hashed code derived from InChI (InChIKey); the related algorithms and implementation details are briefly discussed. Finally, we provide information about InChI Software, licensing, known problems/limitations, and future prospects for InChI.

The source code and documentation can also be downloaded from here http://www.inchi-trust.org/downloads/

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