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Node Epik

Epik

Predict ligand states with Epik and report the ionization form matrix. Generate with LigPrep minimized ionization-tautomeric forms ready to be docked.

[Requires: Epik, LigPrep]

Epik: Predict ligand states with Epik and report the ionization form matrix. Generate with LigPrep minimized ionization-tautomeric forms ready to be docked.[Requires: Epik, LigPrep]Ligands Predict statescombinaisonState penaltiesSMILES pattern list TitleEpik propertiesSequential pKa values State matrix pKa listpKasIonization groupsand pKa valuesLabelscombinaisonState matrixSMILES3D minimized structures ready to be docked for instancewith Epik ionization formsMolecule Reader(to MAE) Epik GroupBy Table Viewer Split CollectionColumn MAE-to-Smiles Ungroup MAE Extract Properties Epik MAE-to-Smiles Table Viewer MAE-to-Smiles Table Viewer Extract Properties Run Maestro Run Maestro Command GroupBy Table Viewer Split CollectionColumn Molecule Writer(from MAE) LigPrep Epik: Predict ligand states with Epik and report the ionization form matrix. Generate with LigPrep minimized ionization-tautomeric forms ready to be docked.[Requires: Epik, LigPrep]Ligands Predict statescombinaisonState penaltiesSMILES pattern list TitleEpik propertiesSequential pKa values State matrix pKa listpKasIonization groupsand pKa valuesLabelscombinaisonState matrixSMILES3D minimized structures ready to be docked for instancewith Epik ionization formsMolecule Reader(to MAE) Epik GroupBy Table Viewer Split CollectionColumn MAE-to-Smiles Ungroup MAE Extract Properties Epik MAE-to-Smiles Table Viewer MAE-to-Smiles Table Viewer Extract Properties Run Maestro Run Maestro Command GroupBy Table Viewer Split CollectionColumn Molecule Writer(from MAE) LigPrep

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

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Created by: jcmozzic
Created at: 2014-12-18
On NodePit since: 2020-02-06
Last update: 2020-02-26
Created with KNIME version: v4.0.1
Tags: NodesEpikLigPrep

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