openmolecules.org Forum: Functionality » How to use "Create Combinatorial Library" function?

Home » DataWarrior » Functionality » How to use "Create Combinatorial Library" function?

Show: Today's Messages :: Polls :: Message Navigator

How to use "Create Combinatorial Library" function? [message #152]

Tue, 23 February 2016 19:32

Data_Center
Messages: 1
Registered: February 2016

Junior Member

I have just started using Data Warrior and I couldn't correctly deploy "Create Combinatorial Library" function. I used a generic reaction of a carboxlic acid with an amine to form an amide bond. Then I used 11 carboxylic acids and eight amines but all the 88 products were filled with the structure of the generic product not the ones from the lists I provided. Any help. I have attached the list of the generic reaction I used along with the files of acids and amines. If anyone knows what is going, please share your thoughts and I appreciate your help.

Report message to a moderator

Re: How to use "Create Combinatorial Library" function? [message #153 is a reply to message #152]

Sat, 27 February 2016 16:11

thomas
Messages: 747
Registered: June 2014

Senior Member

Some of your atoms of the generic reactions were not mapped: methyl-C and carbonyl-O of acetic acid and methyl-C of methyl-amine. If you complete the mapping with the mapping tool by clicking any unmapped atom on the reactant side and drag it to the respective atom on the product side, then it works.

I admit that DataWarrior should provide a conclusive error message.

Report message to a moderator

Previous Topic:	Drawing Multi-step reaction schemes.
Next Topic:	dwaq file format

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sun Sep 13 21:47:17 CEST 2026

Total time taken to generate the page: 0.00464 seconds