Open Babel

Minor bug in data.cpp : OBResidueData::AssignBonds(...)

the function connects atoms of a residue according to atom names defined in
"resdata.txt" by stepping
through the atom list _vatoms and breaks when the residue information of
the atoms under investigation
are different. Residues are only compared according to the residue name and
the residue number, which
is a problem when subsequent residues in a molecule have the same number
and name, but have a different
chain identifier (see HETATM records of 1xxb.pdb : ARG residues, attached
). Thus the code
in data.cpp AssignBonds() should include a check if the chain identifiers
match, otherwise artificial bonds
might be introduced since AssingBonds() does not check atom-atom
distances:

line 680:
if (r1->GetNumString() != r2->GetNumString())
break;
if (r1->GetName() != r2->GetName())
break;
if (r1->GetChain() != r2->GetChain())
break;



cheers
F