Finally, we provide information about InChI Software, licensing, known problems/limitations, and future prospects for InChI.Ī chemical identifier is a text label that denotes a chemical substance a. 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. 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. 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. First, we discuss the general concepts associated with chemical identifiers. For a more technical description, one may consult the InChI Technical Manual and the free source codes of the InChI software, which are available from the InChI Trust. For a briefer introduction, which also provides more detail on historical and organizational matters, the reader is referred to a recent paper by the same authors. It is intended to provide a reasonably detailed description without being overlong for a journal article. This paper documents the design, layout and algorithms of InChI. National Institute of Standards and Technology ) and the InChI Trust.
InChI is the International Chemical Identifier developed under the auspices of IUPAC, the International Union of Pure and Applied Chemistry, with principal contributions from NIST (the U.S.
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