Downloads of InChI Software


Below are the current versions of both the InChI core software (v1.05) and the reaction InChI / RInChI (v.1.00)

Download the RInChI version 1.00 (23 March 2017)

This package contains the RInChI software release version 1.00

In 2011, the first prototype of RInChI was introduced as version 0.02 based on Python programming (Grethe, Goodman, & Allen, 2013). To make the resulting libraries comparable with InChI deliveries, to increase the search ability of RInChIKeys in the Web by the introduction of the Web-RInChIKey and to fix a number of bugs and development gaps in the former version this new version (version number 1.00) has been created.

 

Download InChI version 1 (software version 1.05) for Standard and Non-Standard InChI/InChIKey (27 January 2017)

This package contains InChI Software version 1.05 (January 2017) final release.

In this version:

  • support for chemical element numbers 113-118 was newly added;
  • experimental support of InChI/InChIKey for simple regular single-strand polymers was implemented;
  • experimental support of large molecules containing up to 32767 atoms was added;
  • ability to read necessary for large molecules input files in Molfile V3000 format was added;
  • provisional support for extended features of Molfile V3000 was added;
  • InChI API Library was significantly updated; in particular, a novel API procedure for direct
    conversion of Molfile input to InChI has been added; a whole new set of API procedures for both low and high-level operations (InChI extensible interface, IXA) has been added;
  • the source code was significantly modified in order to ensure multi-thread execution safety of
    the InChI Library; several minor bugfixes/changes were made and several convenience options
    were added to the inchi-1 executable.

InChI FAQ (May 2012)

The InChI FAQ is an attempt to answer common questions on InChI-related concepts and the structure and meaning of InChIs. Where possible it quotes directly from the official IUPAC/InChI Trust sites and the distribution.

The original ‘Unofficial InChI FAQ’ was created by Nick Day at the Unilever Centre, Department of Chemistry, Cambridge University. In 2011, the document has been revised and updated, with the permission of Nick Day, by the InChI Trust to take into account recent developments of InChI itself and the InChI software. It has the status of an official FAQ.

The description of InChI in this FAQ corresponds now to the latest software release of Fall 2011 and to the latest official documentation. Most of the examples use Standard InChI & InChIKey.

The InChI FAQ is available in three formats:

Find out about the Certification Suite here.


Previous versions provided for reference


 

Download InChI version 1 (software version 1.04) for Standard and Non-Standard InChI/InChIKey (1 September 2011)

This version now supports the chemical elements up to 112, copernicium (the last one which is currently recognized by IUPAC; support for elements 105-112 is newly added). The inchi-1 executable (both Windows and Linux versions) now allows the processing of multiple input files in a single run (common file name wildcards are recognized). In addition version 1.04 also fixes a number of minor bugs.

  • INCHI-1-DOC.zip – contains documentation related to InChI/InChIKey identifiers v. 1 and InChI software v. 1.04 (September 2011).
  • INCHI-1-BIN.zip – contains stand-alone executables for generating the InChI/InChIKey (Windows and Linux).
  • INCHI-1-API.zip – contains code, VC++ projects and gcc makefiles of command-line program inchi-1, as well as of InChI generation library (plus sample applications which use the Library).
  • INCHI-1-TEST.zip – contains the files representing various chemical structures and a simple test suite for InChI/InChIKey software.
    IUPAC / InChI Trust Licence No. 1.0 for the International Chemical Identifier (InChI) Software version 1.04: PDF Format / DOC Format

Each zip should be unpacked into a separate directory. For the details, see ‘RelNotes.pdf’ document in INCHI-1-DOC and the ‘readme.txt’ files in the respective directories.

 

Documentation for InChI software v. 1.04 (September 2011)

These are individual InChI software v. 1.04 documentation files from the INCHI-1-DOC.ZIP file for rapid access:

InChI version 1 (software version 1.03) Source Code Documentation (March 2011)

The InChI Source Code Documentation provided by the InChI Trust:

InChI version 1 (software version 1.03) for Standard and Non-Standard InChI/InChIKey (June 2010)

  • INCHI-1-DOC.zip – contains documentation related to InChI/InChIKey identifiers v. 1 and InChI software v. 1.03 (2010).
  • INCHI-1-BIN.zip– contains stand-alone executables for generating the InChI/InChIKey (Windows and Linux).
  • INCHI-1-API.zip – contains code, VC++ projects and gcc makefiles of command-line program inchi-1, as well as of InChI generation library (plus sample applications which use the Library).
  • INCHI-1-TEST.zip – contains the files representing various chemical structures and simple test suite for InChI/InChIKey software.
  • LICENSE.PDF – copy of GNU LGPL licence [pdf file]

Each zip should be unpacked into a separate directory. For the details, see ‘RelNotes.pdf’ document in INCHI-1-DOC and the ‘readme.txt’ files in the respective directories.

InChI version 1 (software version 1.02) for Standard InChI/InChIKey

InChI version 1 (software version 1.02beta) September 2007

  • inchi102b.zip – source code and Application Program Interface (API), stand-alone executable (cInChI), description of new features, with examples of using new functionality copy of GNU LGPL licence

InChI version 1 (software version 1.01) August 2006

  • InChI-1.zip – InChI version 1 (software version 1.01) documentation, and Windows and Linux (i386) executable programs
  • InChI-1-API.zip – InChI version 1 (software version 1.01) source code and Application Program Interface (API)
  • InChI-1-validation.zip – InChI validation protocol
  • Whats_New.pdf – What’s new in InChI software version 1.01