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kmansouri / OPERA

Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.
MIT License
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Customising of pH for log D calculations #3

Closed tsufz closed 3 years ago

tsufz commented 5 years ago

Hi Kamel, It would be great if the used pH could be customised. We require also other than the standard pHs. I suggest something like opera -s input.sdf -O output.csv -logD7.4 -logD5.0 -x -v 0 or so.

Yours Tobias

kmansouri commented 4 years ago

Hi Tobias, sorry for the delayed answer. OPERA can predict logD values for both pH 5.5 and 7.4. for anything else, the pH function (approx) can be used based on the pKa and logP predictions.