Generating an InChI
The InChI algorithm is implemented in most chemistry drawing packages (including ChemDraw, MarvinSketch, ACD/ChemSketch, BIOVIA Draw, ChemDoodle, Ketcher), toolkits (including RDKit, CDK, Marvin, KNIME, OpenBabel), and you can find InChIs in all major chemistry databases (including SciFinder, Reaxys, UniChem, PubChem and ChemSpider).
We also maintain a standalone Web Demo, to allow you to draw a structure (or upload a molfile) and get the InChI – this is browser-based, so no information leaves your browser window. The web demo also allows you to test new, and prototype versions of the InChI ahead of release.
Get the code
Our code base has all migrated to GitHub in several repositories within the InChI organisation
- InChI – the core InChI. This contains all the versions back to 1.03
- InChI Web demo – a web demonstrator, with everything remaining within the browser
- RInChI – the Reaction InChI. See below for current 1.00 download.
- MInChI – the Mixtures InChI
- InChI Resolver
There are further repositories on chemical standards at the IUPAC organisation
The development of InChI versions 1.07 and above was made possible in part by contributions from the Beilstein-lnstitut, together with funding from NFDI4Chem, Volkswagen Stiftung and the Data Literacy Alliance – DALIA
RInChI v1.00
An updated version of RInChI is being tested, and will be available via GitHub, but in the meantime, RInChI version 1.00 (23 March 2017) is available here:
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.
- InChI-V1-00.zip – full release download (March 2017).
- RInChI V1-00-0.pdf – RInChI release documentation, also included in the download zip (March 2017).
- Applicable licenses