New InChI software release

We are pleased to announce that the latest version of the InChI software, v1.05, has been released and is now available from http://www.inchi-trust.org/downloads/

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.

The release is the first update since 2011 and the extended functionality is based on the outputs of IUPAC working groups.

[more about InChI]

=== UPDATE 28 March 2017 ===

The Reaction-InChI (RInChI) extends this idea towards reactions. Prototype versions of the RInChI have been available since 2011 (Grethe, Goodman and Allen, Journal of Cheminformatics 2013, 5, 45. DOI: 10.1186/1758-2946-5-45). The first official release (RInChI-V1.00), funded by the InChI Trust and with Gerd Blanke as lead developer, is now available for download (http://www.inchi-trust.org/downloads/). This release defines the format and generates hashed representations (RInChIKeys) suitable for database and web operations. The RInChI provides a concise description of the key data in chemical processes, and facilitates the manipulation and analysis of reaction data. [see details under project 2009-043-2-800]