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
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