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Jaguar pKa

Evaluate the pKa of specified atoms using Jaguar.

[Requires: Ligprep, Jaguar] [Keywords: Quantum mechanics, pKa, parameter flow variables]

Jaguar pKa:Evaluate the pKa of specified atoms using Jaguar.[Requires: Ligprep, Jaguar] [Keyworkds: Quantum mechanics, pKa, parameter flow variables]Methanol, acetic acid and pyridine%file%H6, H5, N3 for these moleculesrespectively Interactiveor text Fill the columnin the interactive view%file% Jaguar pKasJaguar pKa labelsLigPrep SDF Reader KNIME-MaestroConnector IF Switch End IF Edit Molecule Writer(from MAE) Jaguar pKa Table Viewer Run Maestro Jaguar pKa:Evaluate the pKa of specified atoms using Jaguar.[Requires: Ligprep, Jaguar] [Keyworkds: Quantum mechanics, pKa, parameter flow variables]Methanol, acetic acid and pyridine%file%H6, H5, N3 for these moleculesrespectively Interactiveor text Fill the columnin the interactive view%file% Jaguar pKasJaguar pKa labelsLigPrep SDF Reader KNIME-MaestroConnector IF Switch End IF Edit Molecule Writer(from MAE) Jaguar pKa Table Viewer Run Maestro

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