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Home » DataWarrior » Functionality » Row wise chemical reaction (Wish to combine Carboxylic acids in one column with AA in another, not combinatorially)
Row wise chemical reaction [message #718] Fri, 06 December 2019 19:54 Go to previous message
P_Fitz
Messages: 17
Registered: November 2019
Junior Member
The enumerate chemical libraries feature of data warrior is awesome, but does not do quite what I want it to for this particular application.

I have a list of Carboxylic acids that correspond with specific Amino acids that they are combined with. Enumerate chemical libraries with these sets creates all possible combinations of the two. Is there a way to just combine specific Amino acids with specific Carboxylic acids? Basically I just want to combine reactants row-wise rather than combinatorially.

Thanks!

Patrick
 
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