> There seems to a bug when adding hydrogens to a molecule with only a single
> atom:
> ...
> <?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>
As you can see, with single atoms, you need to specify if this is a radical or
not. Babel has no idea, and thinks it's probably atomic carbon, which would
have spin multiplicity.
I'd have to check the CML reader code (Chris?) but I think if you specify the
atomic spin multiplicity in this case, it should be fine.
-Geoff
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