openmolecules.org Forum: Cheminformatics » issue with permeability

Home » DataWarrior » Cheminformatics » issue with permeability (Permeability property is complaining and issues with marvin)

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

Re: issue with permeability [message #250 is a reply to message #242]

Tue, 21 March 2017 21:50

thomas
Messages: 736
Registered: June 2014

Senior Member

Dear Vamsi,

the permeability calculation requires the ChemAxon pKa plugin to be in the class path, because it considers the charged fraction of the molecule at pKa=7.4. I missed to disable the 'permeability' checkbox in the calculate properties dialog, if the chemaxon classes are not available, which usually is the case in the open-source version. If you have a license to the ChemAxon plugin you may put it into the class path (at least on Mac and Linux). But this still requires some effort and is described somewhere else in this Forum.

For the fuzzy score please refer to the manual that you find when you open the 'Fuzzy Score' dialog and press the Help button.

Hope this helps, Thomas

Report message to a moderator

[Message index]

		issue with permeability By: vamsi9k on Mon, 13 March 2017 12:57
		Re: issue with permeability By: thomas on Tue, 21 March 2017 21:50
		Re: issue with permeability By: pc419714@ohio.edu on Thu, 11 April 2019 19:31
		Re: issue with permeability By: thomas on Sun, 14 April 2019 21:55

Previous Topic:	Where do pKa values in pKaInWater.dwar come from ?
Next Topic:	Flexophore

Goto Forum:

-=] Back to Top [=-

[ Syndicate this forum (XML) ] [

] [

]

Current Time: Tue Oct 14 20:53:00 CEST 2025

Total time taken to generate the page: 0.34331 seconds