openmolecules.org Forum: Functionality » Comparing Structures from two Datawarrior Files

Home » DataWarrior » Functionality » Comparing Structures from two Datawarrior Files

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

Re: Comparing Structures from two Datawarrior Files [message #1948 is a reply to message #1947]

Mon, 03 July 2023 20:29

zig
Messages: 1
Registered: May 2023

Junior Member

Dear Edward,

a work around could be to create a unique code for your molecules, with Chemistry>From Chemical Structure > Add Canonical Code..., in both files.

Then you select all these canonical codes in the file containing the molecules of the corporate database, and copy them (Edit> Copy -> they are now in your clipboard)

Switch to the file with enumerated molecules and create a list with the canonical codes copied in your clipboard (List>Create Row List From > Clipboard)

A List Membership filter is created on the right side. You can now hide the molecules that were in the first file.

I hope this helps. Smile

Another way would be to merge both files using the canonical code as merge key.

Report message to a moderator

[Message index]

		Comparing Structures from two Datawarrior Files By: ELFritzen on Thu, 29 June 2023 16:35
		Re: Comparing Structures from two Datawarrior Files By: zig on Mon, 03 July 2023 20:29
		Re: Comparing Structures from two Datawarrior Files By: ELFritzen on Thu, 06 July 2023 14:51
		Re: Comparing Structures from two Datawarrior Files By: thomas on Sun, 16 July 2023 11:31
		Re: Comparing Structures from two Datawarrior Files By: ELFritzen on Mon, 17 July 2023 17:06

Previous Topic:	Deleting 3D Confomers
Next Topic:	Quick Copy & Paste

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sun Apr 20 03:15:40 CEST 2025

Total time taken to generate the page: 0.03058 seconds