I am working on an algorithm which reads a non-peptidic pdb file which contains
no hydrogens, and only single connect records. I need to determine from this
data:
1) the hybridization states of the atoms so I can
2) assign bond orders to the bonds and then
3) fill in all of the missing hydrogens
If anyone knows of an algorithm for this or know where I can find one, please
e-mail me at stelzer at agouron.com so I can discuss some more of the details. I
already wrote one algorithm, but it begins to fail when it needs to rely on
bond angles and distances (about 95% of the atoms are assigned hyb's
correctly).
thanks,
matt stelzer
stelzer at agouron.com
