The most recent version of XMDS has a couple of useful new features: creating an abbreviation out of a group of atoms automatically reuses known labels, and there’s now an RDfile export feature for datasheets with the reaction Experiment aspect. Continue reading →

Cheminformatics for inorganic/organometallic compounds is the perennial afterthought that oft appears in the future work section, but never seems to get implemented: exotic bond types can be drawn in a way that is pleasing to other inorganic chemists but meaningless to computers, or in some cases vice versa, but never both. This article explores an approach to achieving such harmony. Continue reading →