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Combinatorial Library [message #2154]

Thu, 11 April 2024 14:13

becky26
Messages: 2
Registered: April 2024

Junior Member

Hi,

New to data warrior and I'm trying to enumerate a combinatorial library for a multicomponent reaction I am working on. I have tried defining a reaction in the step wise way, but I always end up producing thousands of the product I defined. I am aiming to input commercially available building blocks for my reaction to assess possible scope but struggling with defining the reaction.

I only have success generating more than 1 product when I use the templates, but the templates are not applicable to my reaction.

I've followed the manual but must be missing something.

Any help would be much appreciated.

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Re: Combinatorial Library [message #2155 is a reply to message #2154]

Thu, 11 April 2024 15:02

thomas
Messages: 729
Registered: June 2014

Senior Member

Can you give me a little example of what you do that doesn't work?

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Re: Combinatorial Library [message #2157 is a reply to message #2155]

Fri, 12 April 2024 12:18

becky26
Messages: 2
Registered: April 2024

Junior Member

Hi,

Thanks for replying.

I am defining the first step in my reaction my modifying the amide template, I'm trying to have the general reaction for a hydrazone, I check that all the atoms map. Then I import a file of the aldehyde and hydrazine commercial building blocks into the reagent page and they all display correctly. The enumeration runs, but all reactions no matter the reagents they use generate the same basic scaffold that was defined in the initial reaction page.

I've attached some pictures /forum/index.php?t=getfile&id=823&private=0[img]/forum/index.php?t=getfile&id=824&private=0[/img]

/forum/index.php?t=getfile&id=823&private=0[img]/forum/index.php?t=getfile&id=824&private=0[/img]

Thanks

Attachment: CombLib1.png
(Size: 39.32KB, Downloaded 114 times)
Attachment: CombLib2.png
(Size: 120.67KB, Downloaded 143 times)

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Re: Combinatorial Library [message #2161 is a reply to message #2157]

Tue, 16 April 2024 22:18

nbehrnd
Messages: 233
Registered: June 2019

Senior Member

Hi becky26,

based on the screen photos shared by you, I set up a small combinatorial library with 10 by 10 reagents proposed by DW (version 06.01.03 in Linux Debian). There was no particular problem observed, many different products were generated (though no oxadiazole), see the .zip archive attached below. There however is a small discrepancy between the reaction scheme you report with CombLib1.png (a two component reaction) vs the reagent array you eventually used (CombLib2.png) indicating three components to yield the product.

Norwid

Attachment: 2024-04-16_dw_combinatorial.zip
(Size: 165.38KB, Downloaded 194 times)

[Updated on: Tue, 16 April 2024 22:19]

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Re: Combinatorial Library [message #2181 is a reply to message #2161]

Wed, 24 April 2024 14:04

thomas
Messages: 729
Registered: June 2014

Senior Member

the resolution of you first image is a little low, but it seems that the atoms of your first reactant are not mapped to product atoms. In that case DataWarrior assumes the atoms in the product are not coming from the reactant and will not consider that reactant.

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