I'm going to attend the upcoming ACS meeting in Philadelphia, if anyone
is interested in discussing reaction recognition perhaps this would be a
good opportunity to meet? I was thinking about doing OSRA 1.4.0 release
with reaction recognition enabled just before the meeting.
Igor
On Tue, 2012-0
Hi Geoff,
I completely agree, it is also important to have full reactions stored
because they allow you to calculate, e.g., physico-chemical parameters
from the full molecule structures of know reactions (which might be
helpful to estimate whether the reaction will run - well, this would be
for
> Putting together a Open Reaction Database is probably a really
> good idea, however - although closely related, of course - for retro-
> synthesis analysis you might alternatively put together a collection
> of SMARTS and SMIRKS patterns
Ideally, such a reaction database would be in SMIRKS. (IIR
Is (retro)synthesis planning having another revival lately :-) ?
Putting together a Open Reaction Database is probably a really
good idea, however - although closely related, of course - for retro-
synthesis analysis you might alternatively put together a collection
of SMARTS and SMIRKS patterns d
On Jul 23, 2012, at 9:32 AM, Greg Landrum wrote:
> I'm not aware of anything. The RDKit has many of the pieces necessary
> to start to build such a system, but a library of reactions to use in
> the retrosynthesis is missing. As I commented on your feature request
Indeed, several people have app
Hi Stephan,
for WODCA you have to contact the people of molecular-networks.com,
but I am not sure if they still can/will give it out. However, being
a former developer of WODCA I had a nice flash to past after reading
your post :-)
Best,
Markus
On 7/23/2012 9:32 AM, Greg Landrum wrote:
> Dear St
Dear Stephan,
On Sun, Jul 22, 2012 at 1:40 PM, lloyd riggs wrote:
>
>
> Does anyone know how to find a copy of LHASA, WODCA, or any retrosynthesis
> software? All I could find was an outdated version of CAOS/OSET. I was
> trying to find something workable.
>
I'm not aware of anything. The RD
Dear All,
Does anyone know how to find a copy of LHASA, WODCA, or any retrosynthesis
software? All I could find was an outdated version of CAOS/OSET. I was trying
to find something workable.
Sincerely,
Stephan Watkins
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