Markus, I don't have have time at the moment for a long answer (I'll send more info this weekend), but before you re-invent too much of the wheel, take a look at the contents of: $RDBASE/Python/Chem/Features specifically FeatDirUtilsRD.py (calculates feature directionalities) and ShowFeats.py (uses the directionalities to plot features).
-greg On Fri, Apr 11, 2008 at 11:08 AM, markus <[email protected]> wrote: > 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 > > ------------------------------------------------------------------------- > This SF.net email is sponsored by the 2008 JavaOne(SM) Conference > Don't miss this year's exciting event. There's still time to save $100. > Use priority code J8TL2D2. > > http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
