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Home » DataWarrior » Cheminformatics » issue with permeability (Permeability property is complaining and issues with marvin)
issue with permeability [message #242] Mon, 13 March 2017 12:57 Go to next message
vamsi9k is currently offline  vamsi9k
Messages: 1
Registered: March 2017
Location: India
Junior Member
Dear Thomas,

First of all datawarrier is a one of best integrated tool i ever used. Changes in latest version are really interesting like fuzzy score, permeability property . i am not able to calculate permeability score as it is complaining issue with marvin plugin. please suggest me work around for this problem.

please provide me if you have any working example with Fuzzy score calculation.

OS : Linux and Windows 64 bit

Thank you and your help will be highly appreciated.


with best regards,
vamsi
Re: issue with permeability [message #250 is a reply to message #242] Tue, 21 March 2017 21:50 Go to previous message
thomas is currently offline  thomas
Messages: 107
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
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