Hi,
I know the stereochemistry has been rewritten in version 2.3 and there are
examples of how to use it in C++. Is it possible to use these new
stereochemistry classes in Python? Could you point me to an example?
Thank you,
Gonzalo
On Sat, Feb 18, 2012 at 5:27 PM, Noel O'Boyle <baoille...@gmail.com> wrote:
> Hey Tim,
>
> I hope all is well with you.
>
> Someone was just asking me whether this is possible to enumerate
> tautomers with OB (for ligand preparation for docking), and I've just
> discovered your tautomerism code from last November.
>
> The code seems to implement Roger Sayle's recipe up until the
> keto/enol part. Are you planning to add in support for keto/enol in
> the future?
>
> - Noel
>
>
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--
"For the determined mind, it's not a matter of *if*, it's a matter of *when'
*"
T. Sanchez
------------------------------------------------------------------------------
Virtualization & Cloud Management Using Capacity Planning
Cloud computing makes use of virtualization - but cloud computing
also focuses on allowing computing to be delivered as a service.
http://www.accelacomm.com/jaw/sfnl/114/51521223/
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