help needed...

Matt Stelzer stelzer
Wed Oct 11 18:22:24 EST 1995


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





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