Hi,
I just thought I’d mention a Vortex script I’ve written
(http://www.macinchem.org/reviews/vortex/tut29/scripting_vortex29.php
<http://www.macinchem.org/reviews/vortex/tut29/scripting_vortex29.php>) for
flagging potential aggregators in a high-thougput screen, it is written in
Jython (http://www.jython.org) and I’m sure it could easily be modified for
other platforms. It uses the OpenBabel fastsearch for similarity matching.
Cheers,
Chris
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