Hi,
I recently read into the Pharmacophore Alignment code of RDKit and have
a question that
may be ralated to my post allready discussed (cf. *Distance geometry /
Graph theory Functions
<http://sourceforge.net/mailarchive/message.php?msg_name=47FF2A86.9000305%40tu-bs.de>)*
*
<http://sourceforge.net/mailarchive/message.php?msg_name=47FF2A86.9000305%40tu-bs.de>*
I want to align two molecules based on just the tips of some feature
direction arrows (a.k.a Projected Pharmacophor Points)
As to my understanding this problem should be solved in the same way, as
already coded in
$RDBASE/Python/Chem/Pharm3D/EmbedLib.py by the function EmbedPharmacophore()
However I don't know how to use the tips of the feature directions
(a.k.a Projected Points)
instead of the feature centers.
Can I use this in a way? Could anyone give a small example?
Thanks in advance,
Markus
