Saturday, 7 February 2015

cheminformatics.js: Preamble

Back in the day I attempted to convert the InChI toolkit to JavaScript with the help of a project called Emscripten. It didn't work great to be honest, but I was excited by the possibilities. Since then, both Emscripten and the project on which it builds, the LLVM/Clang compiler architecture, have become much more mature, with Emscripten being adopted as a Mozilla project (now employing the main developer for example), and Clang now the default compiler on MacOSX. And maybe I've changed too...or read the manual properly...or something.

Anyhoo, let's try to convert a few C++ open source cheminformatics toolkits to JavaScript and see how it goes. The goal in each case will be to create a web page where the user can type in a SMILES string which is depicted as they type.

The first post in the series will attempt to do this with Open Babel...

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