Hello,
what would be the correct method to check the consistency of bonds in a
molecule ?
My first try (below) is wrong: e.g. Aspirin fails this test and if I
understand correctly the reason seems that I compare total number of bonds
(i.e. counting double bonds twice) with maximum/expected number of
neighbors, which (for me unexpected but probably correct) considers
hybridization and equals 3 for SP2-carbons ?
Is there something like atom->GetImplicitBOSum() and/or what would be the
correct implementation to check basic chemistry rules ?
regards,
Rafel
FOR_ATOMS_OF_MOL(atom, obMol)
if (atom->BOSum() > atom->GetImplicitValence())
return false;
return true;
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