Hello,
to check the consistence of bonds in a molecule I tried:
FOR_ATOMS_OF_MOL(atom, obMol)
if (atom->BOSum() > atom->GetImplicitValence())
return false;
return true;
But this is wrong: e.g. Aspirin fails this test and if I understand
correctly the reason seems that atom->BOSum() returns the total number
of bonds while GetImplicitValence() returns the maximum number of
neighbors. So my code is incorrect for all molecules with double (and
higher order) bonds ?
Is there something like atom->GetImplicitBOSum() and/or what would be
the correct implementation to check basic chemistry rules ?
regards,
Rafel
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