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.

1 comment:

  1. those were the days:)
    https://github.com/mzhKU/structure/blob/master/min_sc.py

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