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

Tue, 01 August 2023 12:20

thomas
Messages: 731
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

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[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

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