openmolecules.org Forum: Cheminformatics

Home » DataWarrior » Cheminformatics » Lipinski's rule (flag non-compliant molecules)

Show: Today's Messages :: Polls :: Message Navigator

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

Tue, 30 June 2020 07:58

sansun
Messages: 50
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")

Report message to a moderator

[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

Previous Topic:	TFA salts
Next Topic:	Box plots

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Sat May 16 13:30:57 CEST 2026

Total time taken to generate the page: 0.00553 seconds