Icon

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 pyridineH6, H5, N3 for these moleculesrespectively Interactiveor text Fill the columnin the interactive view Jaguar pKasJaguar pKa labelsLigPrep SDF Reader KNIME-MaestroConnector IF Switch End IF Edit Jaguar pKa Table Viewer Run Maestro Testing Jaguar pKa:Evaluate the pKa of specified atoms using Jaguar.[Requires: Ligprep, Jaguar] [Keyworkds: Quantum mechanics, pKa, parameter flow variables]Methanol, acetic acid and pyridineH6, H5, N3 for these moleculesrespectively Interactiveor text Fill the columnin the interactive view Jaguar pKasJaguar pKa labelsLigPrep SDF Reader KNIME-MaestroConnector IF Switch End IF Edit Jaguar pKa Table Viewer Run Maestro Testing

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
On NodePit since: 2020-08-12
Last update: 2024-05-01
Created with KNIME version: v4.1.3
Tags: Quantum MechanicsLigPrepJaguarpKaParameter Flow Variables

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!