I found an inconsistency between N and P. If you read in each of the
SMILES [PH4+] and [NH4+], then remove the explicit H atoms from the
molecule, then
atom->ImplicitHydrogenCount()
returns 4 for N and 3 for P. To cure this, I added this rule to
atomtyp.txt, after all of the other P rules:
IMPVAL [#15^3+] 4
This is parallel to the existing rule for nitrogen, which is:
IMPVAL [N^3+] 4
Does anyone see a problem with this?
Thanks,
Craig
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