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Tautomer prediction

QM Conformer & Tautomer Predictor

Generate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation. It ensures that the structures you use for some other calculation are performed on the lowest energy tautomer or conformer. Using the lowest energy structure is important for FEP+ calculations and for Jaguar pKa calculations, for example.

QM Conformer & Tautomer PredictorGenerate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation. It ensures that the structures youuse for some other calculation are performed on the lowest energy tautomer or conformer. Using the lowest energy structure is important for FEP+ calculationsand for Jaguar pKa calculations, for example.FragmentRunning Kinase ligandTautomers AutoConfo.pyScript options2DRelative solution energyfo the tautomersEnergiesAll tautomers%file% Relative energy Relative energy Energies2DRelative solution energyfo the tautomersMolecule Reader(to MAE) Job Control Table Viewer Molecule Reader(to MAE) Conformer andTautomer Predictor Get Help Table Viewer MAE-to-Smiles Table Viewer Extract Properties Conformer andTautomer Predictor CSV Writer Hartree-to-kcal/molConverter Math Formula Column Resorter Hartree-to-kcal/molConverter Math Formula Column Resorter Extract Properties MAE-to-Smiles Table Viewer QM Conformer & Tautomer PredictorGenerate the lowest energy tautomers or conformers (or both) for a set of structures, with optional protonation or deprotonation. It ensures that the structures youuse for some other calculation are performed on the lowest energy tautomer or conformer. Using the lowest energy structure is important for FEP+ calculationsand for Jaguar pKa calculations, for example.FragmentRunning Kinase ligandTautomers AutoConfo.pyScript options2DRelative solution energyfo the tautomersEnergiesAll tautomers%file% Relative energy Relative energy Energies2DRelative solution energyfo the tautomersMolecule Reader(to MAE) Job Control Table Viewer Molecule Reader(to MAE) Conformer andTautomer Predictor Get Help Table Viewer MAE-to-Smiles Table Viewer Extract Properties Conformer andTautomer Predictor CSV Writer Hartree-to-kcal/molConverter Math Formula Column Resorter Hartree-to-kcal/molConverter Math Formula Column Resorter Extract Properties MAE-to-Smiles Table Viewer

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Created by: hee
Created at: 2018-12-21
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: Quantum Mehanics

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