openmolecules.org

 
Home » DataWarrior » Functionality » Combinatorial Library Enumeration
Combinatorial Library Enumeration [message #1317] Mon, 21 June 2021 17:49 Go to next message
ndandu is currently offline  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?

Report message to a moderator

Re: Combinatorial Library Enumeration [message #1320 is a reply to message #1317] Tue, 22 June 2021 22:21 Go to previous message
nbehrnd is currently offline  nbehrnd
Messages: 234
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

Report message to a moderator

Previous Topic: Reaction enumeration with aromaticity
Next Topic: Doubly Substituted Reactants for Combinatorial Library
Goto Forum:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Wed Oct 08 23:31:14 CEST 2025

Total time taken to generate the page: 0.68811 seconds
openmolecules.org