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Semiempirical

Semiempirical optimization

Run semi-empirical NDDO quantum chemical optimization and generate surface properties

[Requires: Maestro, LigPrep]

Semiempirical optimization:Run semi-empirical NDDO quantum chemical optimization and generate surface properties[Requires: Maestro, LigPrep]%file%%file%1 formNDDOPropertiesMolecule Writer(from MAE) Molecule Reader(to MAE) LigPrep Semiempirical NDDO Extract Properties Table Viewer Semiempirical optimization:Run semi-empirical NDDO quantum chemical optimization and generate surface properties[Requires: Maestro, LigPrep]%file%%file%1 formNDDOPropertiesMolecule Writer(from MAE) Molecule Reader(to MAE) LigPrep Semiempirical NDDO Extract Properties Table Viewer

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

Download Workflow
On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: Quantum MechanicsMaestroLigPrep

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