openmolecules.org Forum: Functionality » Splitting reactants column

Home » DataWarrior » Functionality » Splitting reactants column

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

Re: Splitting reactants column [message #1974 is a reply to message #1972]

Tue, 01 August 2023 12:20

thomas
Messages: 729
Registered: June 2014

Senior Member

Hi Javier,

that seems a useful functionality, but doesn't exits yet. An implementation would not be complicated and I am thinking of two ways to achieve something close:

1: Extend 'Split Multiple Value Rows' to also work with chemical structure columns. Then, a row that contains n reactants in one cell would be duplicated n times with every row containing just one of the n reactants. With a structure filter one could focus on the relevant ones, e.g. CHO in your case.

2: Rename and extend 'Add Largest Fragment' to 'Extract Fragment'. Then the there should be at least these options: 'Largest' and 'By Substructure'.

Give me a few days...

Thomas

Report message to a moderator

[Message index]

		Splitting reactants column By: jeusamio on Fri, 28 July 2023 13:33
		Re: Splitting reactants column By: thomas on Tue, 01 August 2023 12:20
		Re: Splitting reactants column By: thomas on Thu, 10 August 2023 14:47
		Re: Splitting reactants column By: jeusamio on Mon, 04 September 2023 17:17
		Re: Splitting reactants column By: thomas on Sun, 10 September 2023 14:47

Previous Topic:	Tab delimited txt / open special
Next Topic:	unable to create new filters

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat Apr 19 07:17:51 CEST 2025

Total time taken to generate the page: 0.00688 seconds