openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » SMARTS searching (SMARTS searching within DataWarrior)

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

Re: SMARTS searching [message #299 is a reply to message #298]

Tue, 16 January 2018 23:50

thomas
Messages: 731
Registered: June 2014

Senior Member

Hi Angus, reading SMARTS and converting them into DataWarrior format (idcodes) is on the list of things to be done, but not available yet. For a small set of substructures one could always draw them by hand, e.g. within a 'substructure list filter', but for the PAINS collection it would be a pain. An issue for the SMARTS to DataWarrior-idcodes conversion will be that SMARTS's and idcode's query features don't map 1-to-1 and that DataWarrior substructure searches don't allow recursive features. Thus, recursive SMARTS would need to be represented by multiple substructure fragments, which will be difficult to implement and also would have its limits. Thomas

Report message to a moderator

[Message index]

		SMARTS searching By: amorrison on Mon, 15 January 2018 09:16
		Re: SMARTS searching By: thomas on Tue, 16 January 2018 23:50
		Re: SMARTS searching By: amorrison on Wed, 17 January 2018 18:16
		Re: SMARTS searching By: abc123 on Wed, 31 October 2018 00:36

Previous Topic:	Capacity
Next Topic:	Fit quality calculation

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sun Jul 06 10:28:15 CEST 2025

Total time taken to generate the page: 0.05670 seconds