On 21 February 2012 20:08, Tim Vandermeersch
wrote:
> Hi Noel,
>
> On Sat, Feb 18, 2012 at 8:27 PM, Noel O'Boyle 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),
Hi Noel,
On Sat, Feb 18, 2012 at 8:27 PM, Noel O'Boyle 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 Novem
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/eno
