Dear all,
I just checked some changes into the RDKit trunk to allow reading from and
writing to PDB files. This contribution from Roger Sayle at NextMove
software is a really big step towards allowing the RDKit to better support
proteins and protein-ligand complexes.
There are some brief examples of how to use this functionality in one of
the notebooks from the UGM here:
http://nbviewer.ipython.org/urls/raw.github.com/rdkit/UGM_2013/master/Notebooks/Whats_new.ipynb
and I will be adding some information to the Getting Started documentation
as well.
There's lots more work to do, which will come in future RDKit releases, but
this is a great start. Many, many thanks to Roger for the contribution.
-greg
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