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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 ligand AutoConfo.pyScript options2DRelative solution energyfo the tautomersEnergies%file% Relative energy Relative energy Energies2DRelative solution energyfo the tautomersAll tautomers in water10 best tautomersin waterMolecule Reader(to MAE) Job Control Table Viewer Molecule Reader(to MAE) Get Help Table Viewer MAE-to-Smiles Table Viewer Extract Properties 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 Conformer andTautomer Predictor Conformer andTautomer Predictor 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 ligand AutoConfo.pyScript options2DRelative solution energyfo the tautomersEnergies%file% Relative energy Relative energy Energies2DRelative solution energyfo the tautomersAll tautomers in water10 best tautomersin waterMolecule Reader(to MAE) Job Control Table Viewer Molecule Reader(to MAE) Get Help Table Viewer MAE-to-Smiles Table Viewer Extract Properties 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 Conformer andTautomer Predictor Conformer andTautomer Predictor

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Created by: hee
Created at: 2018-12-21
On NodePit since: 2020-08-12
Last update: 2024-12-21
Created with KNIME version: v4.1.1
Tags: JaguarMacromodelEpik

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