Dear Ernst-Georg,
On Tue, Dec 15, 2009 at 11:27 AM, wrote:
>
> Do you have a minimum working example of how to use your vf2
> implementation with RDKit molecules so I get an idea how it could be
> adapted to OMMol objects?
Since RDKit molecules are stored as boost.graph objects and my vf2
imple
Dear Greg,
>I had been using the vflib implementation of the vf2 algorithm for
>years, it was definitely functioning code, but being able to skip the
>translation step to the vflib graph representation made a big
>difference.
yes, traversing the OBMol and putting it into the ARGraph takes some ti
Hello Matthew,
This is neither an OpenBabel nor a PyMol problem. If you look at the
error message carefully, you will see it's accessing a file new.py on
your Desktop (presumably you have added this to the PYTHONPATH), and
this is causing the problem.
new.py is replacing the "new" module that is
