Help needed for a structural analysis algorithm...

Matt Stelzer stelzer
Wed Oct 11 18:17:39 EST 1995


I am working on a program which reads a small non-peptidic ligand pdb file
which contains ONLY heavy atoms and SINGLE connect records.  I need to look at
the geometrical structure of each atom bound to its neighboring atoms and
determine:

1) the hybridization states of the atoms then
2) assign bond orders to the bonds and
3) fill in the hydrogens

I have an algorithm that works on MOST atoms, but in the end it involves
measuring bond distances and angles that are too inaccurate due to the fact
that they are derived from large crystals.

If anyone knows of an algorithm that I can use, or if you know someone who
knows one, PLEASE e-mail me at stelzer at agouron.com and I can discuss some more
of the details with you.

thanks,

matt stelzer





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