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Adjust nitrogen valence determination
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Fix OpenChemistry#1201 - only allow valence of 5 if there's a nitro group

Signed-off-by: Geoff Hutchison <[email protected]>
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ghutchis committed Sep 9, 2023
1 parent 8970c8b commit 70b0636
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion avogadro/core/mdlvalence_p.h
Original file line number Diff line number Diff line change
Expand Up @@ -97,7 +97,7 @@ static unsigned int atomValence(const unsigned char atomicNumber,
case -1:
return 2;
case 0:
if (numBonds <= 3)
if (numBonds != 5)
return 3;
return 5;
case 1:
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