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Splitting reactants column [message #1972]

Fri, 28 July 2023 13:33

jeusamio
Messages: 5
Registered: July 2023
Location: University of Barcelona

Junior Member

Hi,

I'm working through a file of reactions with two or three reactants and one to four products. I have found about the Extract reactants functionality but it groups them into a single cell with several structures. Since all my reactants contain at least an aldehyde and an alkene/alkyne, I was thinking if there is an option to copy the reactants and keep only the individual molecules that match a given substructure (like a CHO, for example).
Is there a way to do this?

Thank you very much.

Javier

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

Tue, 01 August 2023 12:20

thomas
Messages: 722
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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Re: Splitting reactants column [message #1983 is a reply to message #1974]

Thu, 10 August 2023 14:47

thomas
Messages: 722
Registered: June 2014

Senior Member

Functionalities 1 and 2 suggested in my recent post have been implemented and deployed in the current dev update.

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Re: Splitting reactants column [message #1997 is a reply to message #1983]

Mon, 04 September 2023 17:17

jeusamio
Messages: 5
Registered: July 2023
Location: University of Barcelona

Junior Member

Hi Thomas,

Thank you so much for your dedication. I will try and wait until the next stable version is released to try the new feature, but if I'm too impatient I might just clone the dev version Smile

.

Thanks!

Javier

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Re: Splitting reactants column [message #2005 is a reply to message #1997]

Sun, 10 September 2023 14:47

thomas
Messages: 722
Registered: June 2014

Senior Member

You don't need to clone the github repositoy for that feature. Dev version means that you can download a zip-archive with replacement files. Updating to the current dev version is just a matter of replacing a few files: On openmolecules.org/datawarrior/download.html click 'read and understood...'. Some small print appears that contains two links for the dev update files...

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