Monday, 10 June 2013

More (and more) Open Source cheminformatics tookits

When I were a lad, there weren't many Open Source cheminformatics toolkits out there. Things are different nowadays - you can't navigate the web without falling over new cheminformatics toolkits left, right and centre. This of course has its own problems, but having interesting new ideas floating around is a sign of a healthy community.

So here is a belated update on some new (and not-so-new) developments:
  • ChemKit - This came out some time ago now with the first release in June 2012. It is a C++ cheminformatics toolkit with Python bindings developed by Kyle Lutz (now working with Marcus Hanwell at Kitware).
  • The Avalon toolkit - Also first released publicly in June 2012, this is a Java toolkit developed internally by Bernhard Rohde at Novartis. This was used for example by Peter Ertl and him in their recent Molecule Cloud paper.
  • Rubabel - Not quite a new toolkit, but a Ruby-friendly wrapper around the Open Babel Ruby bindings from the Prince Lab at Brigham Young University. The general idea is similar to Pybel (i.e. make it easy to use from Ruby by using Ruby idioms and language features) but it takes a completely distinct approach and hopefully will find a following among OB's Ruby users.

Is there anything I've missed? Leave a comment to let me know...

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