hi,
i am reading a ligand from a pdb file and want to configure the atoms
via an AtomTypeFactory.
Probem1:
an exemplary line in my pdb ligand looks like:
HETATM 5828 N1 PLP A 955 84.100 23.225 38.586 1.00 21.79
N
the getAtomTypeName is then: PLP.N1 => is this how it should be?
=> the factory does not work with that info (neither the pdb nor the
jmol i tried).
Problem 2:
if i am cutting out the ligand name "PLP" and simply using "N1" as
getAtomTypeName() it works. BUT it fails when it comes eg to line:
HETATM 5830 C2A PLP A 955 82.060 22.428 37.309 1.00 21.79
C
where the factory tries to identify C2A and fails.
My question is now: is this a general problem, or am i doing something
completely wrong here?
OR is there a way how i can configure an atom based on the getSymbol()
function...?
many thanks,
raphael
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