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'Search ChEMBL Database' function [message #376]

Mon, 27 August 2018 21:46

kerryfowler
Messages: 1
Registered: July 2014

Junior Member

DataWarrior is the tool I've wanted for decades, so thanks to all the developers!

In version 4.7.2 the "Search ChEMBL Database..." function works for

similar structure to (sometimes)
equal structure to
stereo isomers of
tautomers of

but not for "superstructures of" which returns the message "Error in task 'Search ChEMBL Database': Your query did not retrieve any records."

The similarity search sometimes returns an error until the similarity threshold is lowered. For example, similarity search for dopamine as query fails until similarity is decreased from 90% to %89. Substructure query fails for dopamine.

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[Message index]

		'Search ChEMBL Database' function By: kerryfowler on Mon, 27 August 2018 21:46
		Re: 'Search ChEMBL Database' function By: thomas on Tue, 28 August 2018 21:10
		Re: 'Search ChEMBL Database' function By: thomas on Tue, 28 August 2018 23:14
		Re: 'Search ChEMBL Database' function By: rkp@23 on Mon, 01 May 2023 16:45
		Re: 'Search ChEMBL Database' function By: thomas on Sat, 27 May 2023 18:01

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