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Re: Duplicate Molecules [message #797 is a reply to message #792]

Mon, 02 March 2020 18:46

thomas
Messages: 747
Registered: June 2014

Senior Member

This would mean that two different canonical SMILES are considered the same structure by DataWarrior. I cannot perceive of a reason for that. If you delete all unique rows from your file, then you retain all these cases. If you can send me some of them, I may have a more detailed explanation.

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[Message index]

		Duplicate Molecules By: sbembenek18 on Mon, 02 March 2020 00:30
		Re: Duplicate Molecules By: thomas on Mon, 02 March 2020 18:46
		Re: Duplicate Molecules By: sbembenek18 on Wed, 04 March 2020 21:18

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