Depends on the data, journal reactions are more esoteric. People like to
try and eval/test atom mapping with hard/rare reactions. Common reaction
mechanisms used day-to-day are common because they're useful building
blocks :-).
Something I always thought it (IBM RxnMapper) would benefit from is so
Okay, thank you.
We do use RXNMapper and in our experience the numbers they state in their
publication are a bit optimistic...
On Thu, Oct 20, 2022 at 7:25 PM John Mayfield
wrote:
> It does not, personally today I would use the IBM AI based one.
>
> On Thu, 20 Oct 2022 at 07:05, Uli Fechner w
It does not, personally today I would use the IBM AI based one.
On Thu, 20 Oct 2022 at 07:05, Uli Fechner wrote:
> Hi,
>
> I vaguely remember that there is/was code in the CDK for atom-to-atom
> mapping of reactions (wasn't that RDTool?). However, I cannot find that now.
>
> RDTool by Asad uses
Hi,
I vaguely remember that there is/was code in the CDK for atom-to-atom
mapping of reactions (wasn't that RDTool?). However, I cannot find that now.
RDTool by Asad uses CDK. But its maintenance seems to be lacking a bit
(last pre-release based on CDK 2.5 is back from Mar 2021).
Does CDK provid
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