InChI

In a cooperation with the InChI Trust, the Beilstein-Institut supports the generation and the further development of the IUPAC (International Union of Pure and Applied Chemistry) International Chemical Identifier (InChI) developed by the InChI Trust. The InChI Trust, was established in May 2009, and is an international non-profit organization that supports the development and promotion of the InChI standard. In 2010, an agreement between IUPAC and InChI Trust was signed. This agreement was updated in 2016 and determines how the InChI is further developed and maintained. 

The InChI is a unique text string corresponding to a chemical structure, and it is considered to be a unique identifier or standard. The conversion of human-readable chemical structures to machine-readable text strings enable chemical structures to be stored and searched for.

The Beilstein-Institut directly supports the InChI Trust with in-kind developer support to further extend the InChI. Our main contribution lies in the cheminformatics side of the project, i.e., the development of new algorithms and the further development of existing ones. Among other tasks, we are currently working on the recognition and handling of organometallic structures. 

Making to source code more useable by writing documentation is also part of our work. Our scientific director also serves as a member of the board of directors of the InChI Trust.

Furthermore, at the Beilstein-Institut, our aim is to integrate the InChI into our projects, as first demonstrated by its integration into the diamond open access Beilstein Journals. Chemistry journals face the problem that chemical structures are stored as graphics or text and are not handled as chemical structures. Upon viewing, an experienced chemist understands the structures and their chemical meaning; however, the static and non-digitial nature of these formats prevents chemical structures from being found by search machines and reused for other purposes. To overcome this limitation, we have created a semi-automated process that includes open source tools to extract, convert and embed machine-readable chemical information into published articles, and we deliver this information to third parties services and open repositories such as PubChem. By embedding InChIs and other machine-readable chemical information into selected articles of the Beilstein Journals, this chemical information is made findable, accessible, interoperable and reusable (FAIR). To learn more about this pioneering work in the area of scientific publishing, see the Chemical Structure Extraction subsection.