On 14/02/2013 16:48, David Lonie wrote:
> There seems to a bug when adding hydrogens to a molecule with only a
> single atom:
>
> $ cat /tmp/t.cml
>
> http://www.xml-cml.org/schema";>
>
> z3="-0.04"/>
>
>
>
> $ obabel -icml /tmp/t.cml -ocml -h
>
> http://www.xml-cml.org/schema";>
>
> There seems to a bug when adding hydrogens to a molecule with only a single
> atom:
> ...
>
> http://www.xml-cml.org/schema";>
>
>y3="1.895920" z3="-0.04"/>
>
>
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
There seems to a bug when adding hydrogens to a molecule with only a single
atom:
$ cat /tmp/t.cml
http://www.xml-cml.org/schema";>
$ obabel -icml /tmp/t.cml -ocml -h
http://www.xml-cml.org/schema";>
1 molecule converted
It works fine if there are 2 carbons. This is with today'
