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thresholds and weights of toxicity risk [message #1986] Tue, 22 August 2023 17:45 Go to previous message
nbehrnd is currently offline  nbehrnd
Messages: 211
Registered: June 2019
Senior Member
Dear Thomas,

the generation of evolutionary libraries can be restrained by fitness criterion «toxicity risk». Based on some preliminary tests, I have difficulties to comprehend the thresholds available. Departing from «nasty functions» as one of DW's calculated properties, one could assume DW counts functional groups. The suggested default is 2, an integer. Then, choosing a toxicity risk less or equal to zero would render the restraint a constraint.

Interestingly, however, DataWarrior equally permits to enter an upper threshold as a real/floating number (a negative one like `-1.23` does not hinder DW to work either).

Can you please share some insight how to engage well these thresholds? Do the weights act on a linear penalty scale to provide the fitness criterion greater influence on the overall fitness of the molecules suggested? (DW's internal documentation (via F1) includes the string «toxicity» only once.)

Best regards,


[Updated on: Tue, 22 August 2023 17:48]

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