openmolecules.org Forum: Functionality » Comparing Structure Files

Home » DataWarrior » Functionality » Comparing Structure Files (proble to use the "Find similar compound in other file" tool)

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

Re: Comparing Structure Files [message #1539 is a reply to message #1538]

Thu, 10 March 2022 19:37

nbehrnd
Messages: 233
Registered: June 2019

Senior Member

Dear Olivier,

the comparison by «Structure[Exact]» may be more strict (think of identity) than by «Structure [FragFp]» (think of similarity), though DW allows both may be attenuated/adjusted. But set_A and set_B mentioned yield an overlap only by similarity if the threshold is less than or equal to 0.84.

Norwid

Report message to a moderator

[Message index]

		Comparing Structure Files By: biolive31!! on Wed, 12 January 2022 13:42
		Re: Comparing Structure Files By: nbehrnd on Thu, 13 January 2022 23:44
		Re: Comparing Structure Files By: biolive31!! on Mon, 17 January 2022 14:39
		Re: Comparing Structure Files By: nbehrnd on Mon, 24 January 2022 13:36
		Re: Comparing Structure Files By: biolive31!! on Tue, 08 March 2022 15:37
		Re: Comparing Structure Files By: nbehrnd on Tue, 08 March 2022 23:06
		Re: Comparing Structure Files By: biolive31!! on Wed, 09 March 2022 22:52
		Re: Comparing Structure Files By: biolive31!! on Thu, 10 March 2022 10:58
		Re: Comparing Structure Files By: nbehrnd on Thu, 10 March 2022 19:37
		Re: Comparing Structure Files By: thomas on Tue, 05 April 2022 16:47

Previous Topic:	Video tutorial on using Datawarrior to undertake QSAR predictions
Next Topic:	search for conformers, empty column «minimization error»

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Wed Jul 09 05:14:22 CEST 2025

Total time taken to generate the page: 0.05979 seconds