Hi there,
I am thinking about computing "Projected Pharmacophore Points". As I
already have lots of Code written using the RD Kit,
I wonder how to do that. I read the .cpp files (not very funny for a
scripting-newbie :-) ) and found a lot of functions for related problems.
I guess that there are already some functions, that calculate the
cartesian coordinates for a point, that is defined by angles and
distances towards some other points.
As to my understanding I could just for example take a C=O fragment,
feed the cartesians of the two atoms, define the angles between the C=O
bond and the free lone pairs of the oxygen plus some tetrahedral as well
as the optimal distance of a H-Bond and thus get the coordinates of the
projected point. Sounds simple, but how to implement it using the RDKit
python Library?
Any experiences or suggestions?
Cheers, Markus
