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From: David L. <dav...@ki...> - 2013-02-14 16:48:36
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There seems to a bug when adding hydrogens to a molecule with only a single atom: $ cat /tmp/t.cml <?xml version="1.0"?> <molecule xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="a1" elementType="C" x3="0.386206" y3="1.895920" z3="-0.000004"/> </atomArray> </molecule> $ obabel -icml /tmp/t.cml -ocml -h <?xml version="1.0"?> <molecule spinMultiplicity="5" xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="a1" elementType="C" spinMultiplicity="5" x3="0.386206" y3="1.895920" z3="-0.000004"/> </atomArray> </molecule> 1 molecule converted It works fine if there are 2 carbons. This is with today's trunk. Should I file a bug, or is this expected behavior for some reason? Dave |