On Aug 31, 2007, at 3:35 AM, Peter Maas wrote:
> Hi Rajarshi,
>
> Thanks for you comments. Actually I already added hydrogens in my
> code when
> needed. But it's good to know that one should always use the explicite
> Hydrogens to be on the save site. It might be wise to put in the
> documentation somewere.
an update - all molecular (and atomic and bond) descriptors now work
on a local copy of the input molecule.
So if a descriptor works on a H-depleted graph, it will remove them
on a local copy.
This means that if you want to calculate all descriptors, send in
molecules with explicit H's - if they are not required they will be
removed locally.
If you want just topologicals, then no H's are needed.
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Rajarshi Guha <[EMAIL PROTECTED]>
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