Making the InChI FAIR and sustainable by moving to open-source on GitHub

ChemRxiv

Abstract

The InChI (International Chemical Identifier) standard stands as a cornerstone in chemical informatics, facilitating the structure-based identification and exchange of chemical compounds across various platforms and databases. The InChI as a unique canonical line notation has made chemical structures searchable on the internet at a broad scale. The largest repositories working with InChIs contain more than 1 billion structures. Central to the functionality of the InChI is its codebase, which orchestrates a series of intricate steps to generate unique identifiers for chemical compounds. Up to now, these steps have been sparsely documented and the InChI algorithm had to be seen as a black box. For the new v1.07 release, the code has been analyzed and the major steps documented, more than 3000 bugs and security issues, as well as nearly 60 Google OSS-Fuzz issues have been fixed. New test systems have been implemented that allow users to directly test the code developments. The move to GitHub has not only made the development more transparent but will also enable external contributors to join the further development of the InChI code. Motivation for this modernisation was the urgency to treat molecular inorganic compounds by the InChI in a meaningful way. Until now, no classic string representation fulfills this need of molecular inorganic chemistry. The connection of metal bonds is by definition disconnected which makes most inorganic InChIs meaningless at the moment. Herein, we propose new routines to remedy this problem in the representation of molecular inorganic compounds by the InChI.

Authors 8

1. Sonja Herres‐Pawlis Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

2. Gerd Blanke

   Beilstein-Institut · Cambridge Crystallographic Data Centre

   Affiliation as printed

   Dr. C. A. Tovee, Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK [

   Dr. F. Bänsch, Beilstein-Institut zur Förderung der Chemischen Wissenschaften, Trakehner Straße 7-9, 60487 Frankfurt am Main, Germany

3. Jan C. Brammer Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

4. Djordje Baljozovic Aachen

   RWTH Aachen University

   Affiliation as printed

   RWTH Aachen University

5. Felix Bänsch

   Beilstein-Institut

   Affiliation as printed

   Beilstein Institute

6. Ulrich Schatzschneider

   University of Würzburg

   Affiliation as printed

   Julius-Maximilians-Universität Würzburg

7. Richard M. Hartshorn

   University of Canterbury

   Affiliation as printed

   University of Canterbury

8. Clare A. Tovee

   Cambridge Crystallographic Data Centre

   Affiliation as printed

   Cambridge Crystallographic Data Centre