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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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pka-b value #18

Closed tsufz closed 3 years ago

tsufz commented 3 years ago

Hi @kmansouri, I have a question the pKa-b value in the output table. It this the base pKa? Unfortunately, this is not documented.

Best wishes, Tobias

kmansouri commented 3 years ago

Hi Tobias, OPERA pKa model predicts the strongest acidic (pKa_a) and basic (pKa_b) values. That is documented in the pKa model publication cited on the repo page (https://doi.org/10.1186/s13321-019-0384-1). Please use those references for additional details about the models.

Best Kamel