[ghemical-devel] Minor New Features?

[Geoffrey Hutchison]

On Mar 27, 2006, at 9:02 AM, Geoffrey Hutchison wrote:

> But I wanted to ask if it's not too late to add two or three small  
> features to the VERSION_2 branch before we release.
> * H -> Methyl
> * Selected H -> Methyl
> * Add Hydrogens to Selected

OK, I did code these up, but slightly differently. I'm attaching a  
patch to libghemical that checks for selected atoms when adding  
hydrogens. If found, it only adds H to selected atoms. I like this,  
because it's always seemed obvious to me that when atoms are  
selected, then operations should occur only on those atoms.

The other patch adds a feature for HtoMethyl when Open Babel is  
available. Again, if specific atoms (i.e., hydrogens) are selected,  
it only runs the routine on those atoms.

If these make sense to others, I'll commit. (Since we're close to  
release, I think it's better to let others look at the patches and  
give an OK first.)

Cheers,
-Geoff
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