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Re: Toxicity Results [message #57 is a reply to message #56]

Wed, 11 March 2015 22:36

thomas
Messages: 747
Registered: June 2014

Senior Member

Hi Felipe,

you are right and I was not really aware of it: While DataWarrior and property explorer use the same mechanism to predict whether there might be a potential toxicity risk of a compound, both tools use different names for the categories. The three property explorer categories high-medium-low are called high-low-none in DataWarrior. The current documentation in DataWarrior is taken from the property explorer and therefore misleading. 'none' is maybe a little more correct, because it means that no substructures are present in the query structure that were identified in the training data to be a potential indication of toxicity in the respective class. I will update the documentaion accordingly.

Thomas

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[Message index]

		Toxicity Results By: felipe.ferraz on Wed, 11 March 2015 16:36
		Re: Toxicity Results By: thomas on Wed, 11 March 2015 22:36
		Re: Toxicity Results By: felipe.ferraz on Thu, 12 March 2015 12:29

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