issue with permeability [message #242] |
Mon, 13 March 2017 12:57 |
vamsi9k
Messages: 3 Registered: March 2017 Location: India
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Junior Member |
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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
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Re: issue with permeability [message #527 is a reply to message #520] |
Sun, 14 April 2019 21:55 |
thomas
Messages: 715 Registered: June 2014
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Senior Member |
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you need to have a license of ChemAxon's pKa plugin, install the software on you computer and add all jar files to the DataWarrior classpath. For Linux this is easy, because you just have to adapt the /opt/datawarrior/datwarrior batch file. On MacOS it probably would work to put all jar files into /Applications/DataWarrior/Contents/Java/, which I have never tried. For Windows it is a little more complicated, because for technical reasons you cannot change the class path and add more jar file references. But the Windows class path contains a reference to a file 'capka.jar', which is not part of the standard Windows installation, but if you unpack all ChemAxon jars and repackage them into a 'capka.jar', which you put into the DataWarrior installation folder alongside the other jar files, then this should work.
In mid term, we plan to provide our own pKa prediction algorithm, which would be then build into DataWarrior and would ungray all property claculation options that depends on pKa values.
Thomas
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