Re: [OpenBabel-Devel] obabel -h -- bug while adding hydrogens?

[Geoffrey H. <geo...@gm...>]

> 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