The Journal of Cheminformatics (hereafter JCheminform) contains chemical structures in nearly every published article. However, if readers want to find which articles contain a particular structure, or download the structures from a particular article, it is not possible unless the author makes them readily available. Even then, each author might do this differently, increasing the downstream effort by data users.
JCheminform is helping lead the way for open and FAIR (Findable, Accessible, Interoperable, Reusable [1]) chemical informatics. For example, all Additional Files in JCheminform articles are uploaded into FigShare [2], thus helping make them more accessible. However, JCheminform can further its FAIRness leadership by enabling two key initiatives for its chemical structure content: establishing a consistent approach to reporting chemical structures per article by introducing a chemical structure data template for Additional Files and enhancing the article DOI metadata to link back to this chemical structure data file DOI in FigShare.
While bioinformatics, crystallography and other scientific fields require data to be published in an open repository, there is no such requirement for chemical information; yet, there is movement in this direction. Some publishers (e.g., Springer Nature [3]) have established automated submission of chemical structure content to open archives (such as PubChem [4]) using name-entity approaches. Some primary chemistry journals have established standard templates for reported chemical structure and associated content (e.g., Journal of Medicinal Chemistry [5]) or by means of direct chemical structure submission into an open archive (e.g., Nature Chemical Biology [6]).
If chemical structures found in articles are provided in a machine-readable way, e.g., via a template file, then the chemical structures are more interoperable and can be readily reused by researchers and directly integrated by chemical-centric resources. If the journal supports findability of this chemical data, for example by indicating its availability in the article DOI metadata or by providing a mapping file (containing the article DOI and the FigShare DOI of the chemical data file) on the journal website, then scientists and chemical resources can readily locate the chemical structure content. By improving the findability and interoperability, the barriers for reuse are lowered (see e.g., [7]). These author contributions, especially with valuable additional annotation information, are essential to fill gaps in the current chemical knowledge [8]. Thus, we believe it is time for JCheminform to take these logical next steps towards Open Science and help authors provide Open and FAIRer chemical data.