Hello,
I think I have located and fixed the problem described in:
http://sourceforge.net/tracker/?func=detail&aid=3203039&group_id=40728&atid=428740
I have just tested it with a few cases and I wonder if someone would
like to have a look at it before I commit it since I do not want to
break other things.
The patch is just:
Index: data.cpp
===================================================================
--- data.cpp (revision 4408)
+++ data.cpp (working copy)
@@ -759,7 +759,6 @@
// Leave the protonation/deprotonation to phmodel.txt
a1->SetType("O3");
a1->SetHyb(3);
- a1->SetFormalCharge(0);
}
continue;
}
Or should these things be caught by the unit tests?
Thanks.
/Magnus
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