Tuesday, 2 August 2016

Open Source Cheminformatics Toolkits - they keep on coming

It has been just over three years since I last surveyed the world of open source cheminformatics toolkits. So what's new?

  • Kekule.js - This is a JavaScript toolkit by Chen Jiang with an associated publication in JCIM this year. JavaScript cheminformatics is still in its infancy, and it's good a see a new player in this area. It's currently at version 0.7. Interestingly, it appears to include in _extras, a JavaScript version of Open Babel created using Emscripten.
  • OpenChemLib - This Java toolkit was developed by Thomas Sander at Actelion, and is the engine behind Data Warrior. It has since been converted to JavaScript (using GWT) by Luc Patiny and used, for example, in the impressive Wikipedia Chemical Structure Explorer.
  • Lilly MedChem Rules - Strictly speaking, this is not obviously a toolkit, but a commandline Ruby application. However, there is a C++ cheminf toolkit sitting behind that application, which was developed by Ian Watson at Eli Lilly.

Let me know if I've missed anything. For a more comprehensive overview of Open Source Molecular Modelling see the very recent paper by Pirhadi et al, which has an associated Github repo for keeping the information up to date.

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