Hi,
I was wondering if there is currently a mechanism to read out and
manipulate GAFF atom types. It looks to me that OBForceFieldGaff
handles those types only internally while to the outside the internal
force fields are presented.
for atom in ob.OBMolAtomIter(mol):
idx = atom.GetIdx()
# can only handle internal types?
if idx == 24 or idx == 26:
atom.SetType('nb') # warning that type can't be translated
# output is interal types only?
print idx, atom.GetType()
Many thanks,
Hannes.
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