Online demo of WebMolKit sketcher

wmk_sketcher_snip.pngThe interactive sketcher feature in WebMolKit now has a more accessible demo page at Continue reading


Bond Artifacts: cheminformatics and aesthetics for inorganic structures

bondartifact1Cheminformatics 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

TypeScript and Electron for desktop & web apps (e.g. SketchEl2)

ts-electron-1This is rare post that is not directly related to chemistry or informatics, even though the screenshot to the right suggests otherwise. Probably the most exciting trends in software is that the web runtime has finally matured into a development target that is somewhat on par with native options, and that is a huge breakthrough for people who want to code up their product just once. I’m going to describe some of the getting started issues & gotchas that I went through with getting SketchEl2 to work using Electron, TypeScript and Visual Studio Code. Continue reading