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Maestro commands

Run Maestro Command Node Use-cases

The Run maestro command node is used to alter the formal charge of some atoms defined by an ASL and for altering the structure rendering before inspection of the OPLS partial charges.

[Requires: Maestro, Macromodel]

Run Maestro Command Node Use-cases: The Run maestro command node is used to alter the formal charge of some atoms defined by an ASL and for altering the structure rendering before inspection of the OPLS partial charges.[Requires: Maestro, Macromodel] The easiest way to create these Run Maestro command scripts is to perform the tasks in Maestro once, then copy the cmd commandsfrom the Command field or from Maestro > Command script editor.If the commands don't have to be run for each input row and just before opening up Maestro the command script field of the RunMaestro node can be used instead. Use again the same Maestro session to run commandsinstead of starting a new Maestro session each time.So it can be put in the background.All hydrogensAdd them againGenerate OPLS chargesInspect the OPLS charges formal charge decrement SMARTS. "[N+]" Label the atoms with partial charges%file%2 amine compounds%file% ASL : res.ptype "UNK "formal charge decrement SMARTS. "[N+]"Start the Exchange server(before starting the loop)Check all structurechangedResidue renaminginto UNK Delete Atoms Add Hydrogens MacroModel SinglePoint Energy Run Maestro Run Maestro Command Run Maestro Command Molecule Writer(from MAE) Molecule Reader(to MAE) Chunk Loop Start Loop End Ligfilter KNIME-MaestroConnector Run Maestro Table Viewer Run Maestro Command Run Maestro Command Node Use-cases: The Run maestro command node is used to alter the formal charge of some atoms defined by an ASL and for altering the structure rendering before inspection of the OPLS partial charges.[Requires: Maestro, Macromodel] The easiest way to create these Run Maestro command scripts is to perform the tasks in Maestro once, then copy the cmd commandsfrom the Command field or from Maestro > Command script editor.If the commands don't have to be run for each input row and just before opening up Maestro the command script field of the RunMaestro node can be used instead. Use again the same Maestro session to run commandsinstead of starting a new Maestro session each time.So it can be put in the background.All hydrogensAdd them againGenerate OPLS chargesInspect the OPLS charges formal charge decrement SMARTS. "[N+]" Label the atoms with partial charges%file%2 amine compounds%file% ASL : res.ptype "UNK "formal charge decrement SMARTS. "[N+]"Start the Exchange server(before starting the loop)Check all structurechangedResidue renaminginto UNKDelete Atoms Add Hydrogens MacroModel SinglePoint Energy Run Maestro Run Maestro Command Run Maestro Command Molecule Writer(from MAE) Molecule Reader(to MAE) Chunk Loop Start Loop End Ligfilter KNIME-MaestroConnector Run Maestro Table Viewer Run Maestro Command

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On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: ScriptingMaestroMacromodel

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