Wednesday, December 4, 2013

Constraint optimization in Python with Open Babel

This post is just a quick post to show, how you can optimize molecules with harmonic constraints in Python with Open Babel. This requires Open Babel to be compiled with Python SWIG-bindings.

There are three types of constraints, distances, angles and torsions. Here is a gist that might help get you started.

Acknowledgements: Kasper Thofte pretty much wrote the above gist back in the days.