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SMARTS searching [message #298]

Mon, 15 January 2018 09:16

amorrison
Messages: 37
Registered: March 2016

Member

Hi,
Is it possible to do a SMARTS search within DataWarrior? The use case here would to use a Macro to search for and annotate problematic structures, e.g. PAINS.
Thanks in advance,
Angus

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

Tue, 16 January 2018 23:50

thomas
Messages: 711
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

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Re: SMARTS searching [message #300 is a reply to message #299]

Wed, 17 January 2018 18:16

amorrison
Messages: 37
Registered: March 2016

Member

Hi Thomas,
Thanks for the reply and not a problem.

As an aside I wonder if people would be interested in a 'macro exchange' where people could share Macros they've set up? I find them really useful and would find it very useful (inspiring) to see what other people are setting them up to do. I have a few very rudimentary ones I would be willing to share to get things kicked off.

Angus

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Re: SMARTS searching [message #415 is a reply to message #300]

Wed, 31 October 2018 00:36

abc123
Messages: 7
Registered: October 2018

Junior Member

I would like to upvote this feature. Checking for smarts patterns from a file would extend the use of DataWarrior.

[Updated on: Wed, 31 October 2018 00:38]

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