Hi,
On Mon, Oct 4, 2010 at 4:59 PM, Geoffrey Hutchison
wrote:
>> For Murcko framework generation using pybel, I would like to reset the
>> stereochemistry. Even after hydrogen deletion, the E/Z stereochemistry
>> is conserved. Is there any way to reset the stereo?
>
> Well, if you're using Python
> For Murcko framework generation using pybel, I would like to reset the
> stereochemistry. Even after hydrogen deletion, the E/Z stereochemistry
> is conserved. Is there any way to reset the stereo?
Well, if you're using Python, there's an easy way to reset the stereochemistry
of a SMILES. Just
Hi all,
For Murcko framework generation using pybel, I would like to reset the
stereochemistry. Even after hydrogen deletion, the E/Z stereochemistry
is conserved. Is there any way to reset the stereo? I checked the
wiki, but did not fund this kind of function.
Thanks,
Regards,
Pascal
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