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QM descriptors

Harvest quantum descriptors

It generates a series of jobs and harvests molecular (including Dipole Moment, HOMO/LUMO, isodensity surface contributions, Internal energy, energy components, enthalpy, entropy and Gibbs free energy contributions) and atomic descriptors (including charges, Fukui indices, electrostatic potential, NMR shielding, spin densities).

Harvest quantum descriptors:It generates a series of jobs and harvests molecular (including Dipole Moment, HOMO/LUMO, isodensity surface contributions, Internalenergy, energy components, enthalpy, entropy and Gibbs free energy contributions) and atomic descriptors (including charges, Fukuiindices, electrostatic potential, NMR shielding, spin densities).qm_descriptors.pyqm_descriptors.py.out file qm_descriptors.pyhelplogConfigurationQM propertiesqm_descriptors.py-expose_optionsAvailable descriptorsSmall moleculesTitle Get Help ChemistryExternal Tool List Files SDF Writer SDF Writer Options ChemistryExternal Tool Table Viewer Table Viewer Settings Table Creator Table Viewer ChemistryExternal Tool Table Viewer Molecule Reader(to MAE) Extract Properties RowID Post processing Harvest quantum descriptors:It generates a series of jobs and harvests molecular (including Dipole Moment, HOMO/LUMO, isodensity surface contributions, Internalenergy, energy components, enthalpy, entropy and Gibbs free energy contributions) and atomic descriptors (including charges, Fukuiindices, electrostatic potential, NMR shielding, spin densities).qm_descriptors.pyqm_descriptors.py.out file qm_descriptors.pyhelplogConfigurationQM propertiesqm_descriptors.py-expose_optionsAvailable descriptorsSmall moleculesTitle Get Help ChemistryExternal Tool List Files SDF Writer SDF Writer Options ChemistryExternal Tool Table Viewer Table Viewer Settings Table Creator Table Viewer ChemistryExternal Tool Table Viewer Molecule Reader(to MAE) Extract Properties RowID Post processing

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

Download Workflow
Created by: jcmozzic
Created at: 2018-08-19
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: Quantum Mechanics

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