Re: [Rdkit-discuss] Distance geometry / Graph theory Functions

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

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 <m.k...@tu...> 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
>
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