Adjust nitrogen valence determination

Fix #1201 - only allow valence of 5 if there's a nitro group Signed-off-by: Geoff Hutchison <[email protected]>
OpenChemistry · Sep 9, 2023 · 70b0636 · 70b0636
1 parent 8970c8b
commit 70b0636
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/avogadro/core/mdlvalence_p.h b/avogadro/core/mdlvalence_p.h
@@ -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: