Re: [Open Babel] Somebody interested in a VF2 based structure matcher for OB?

[Greg L. <gre...@gm...>]

Dear Ernst-Georg,

On Tue, Dec 15, 2009 at 11:27 AM,  <ern...@ba...> 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
implementation is done using boost.graph, there's not a lot of wrapper
code required. The relevant bits start around line 307 here:
http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/Code/GraphMol/Substruct/SubstructMatch.cpp?revision=1265&view=markup
(the top part of that file is the #ifdef'ed out legacy code for using
vflib, so that may also be useful as a comparison).

-greg

The actual calls