After changing the bond order back to regular values (ie. bond order: 1, 2
3), when I try to detect the aromaticity, it still does not consider any of
the bonds to be aromatic.
mols[0]->BeginModify();
FOR_BONDS_OF_MOL(b, mols[0]) {
if (b->GetBondOrder() == 10)
b->SetBondOrder(1);
else if( b->GetBondOrder() == 11)
b->SetBondOrder(2);
else if ( b->GetBondOrder() == 12 )
b->SetBondOrder(3);
}
mols[0]->EndModify();
Is this not a correct way to do the begin and end modify function call?
Thanks,
Andi
Quinazoline is the molecule I am testing.
http://forums.openbabel.org/file/n3460579/Quinazoline.png
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