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Re: Lipinski's rule [message #978 is a reply to message #977]

Tue, 30 June 2020 07:58

sansun
Messages: 49
Registered: April 2019

Member

Thanks nbehrnd

However, your equation considers only two parameters at a time while I want to have combination of any 2 parameters at a time (6 possible combinations). Based on your answer I came up with the following equation that takes care of all possible combinations of 2 parameters and it seems to work:

if(TotalMolweight > 500 && HAcceptors > 10 || TotalMolweight > 500 && HDonors > 5 || TotalMolweight > 500 && cLogP > 5 || HAcceptors > 10 && HDonors > 5 || HAcceptors > 10 && cLogP > 5 || cLogP > 5 && HDonors > 5, "reject", "admit")

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[Message index]

		Lipinski's rule By: sansun on Mon, 29 June 2020 04:33
		Re: Lipinski's rule By: nbehrnd on Mon, 29 June 2020 09:19
		Re: Lipinski's rule By: sansun on Tue, 30 June 2020 07:58
		Re: Lipinski's rule By: nbehrnd on Wed, 01 July 2020 10:11

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