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Combinatorial Library Enumeration [message #1317]

Mon, 21 June 2021 17:49

ndandu
Messages: 2
Registered: June 2021

Junior Member

I have installed the latest version of Datawarrior on my Windows machine. I am having difficulty in performing queries on the generic reactions. I am unable to do mapping of the reactants to products (it doesn’t show the numbers) and also having a tough time finding options on how to put queries on the “define generic reactions” window. Please let me know if there are any shortcut keys that are helpful?

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Re: Combinatorial Library Enumeration [message #1320 is a reply to message #1317]

Tue, 22 June 2021 22:21

nbehrnd
Messages: 241
Registered: June 2019

Senior Member

Dear ndandu,

the generation of the reaction map requires one complete reaction. Thus, in the explicit reaction of the anhydride with methylamine, the amide must include the methyl group, too. Subsequently, map remaining atoms of the anhydride in the product, followed by those inherited by the amine. The short .mp4 attached below might illustrate this further.

Norwid

Attachment: map_reaction.mp4
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