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Chemistry external tool 1

Chemistry External Tool Node Use-cases

The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends with specific options. Quick form nodes can be used to create a configuration panel for this node.

[Requires: Maestro, Phase]

- 1rst branch: Run a simple Schrodinger utility
- 2nd branch: Run shell commands
- 3rd branch: Run a Schrodinger product through the command line

See also:
- Semiempirical NDDO: pass parameter flow variables to the Chemistry external tool node.
- Molecular mechanics - comparison

Chemistry External Tool Node Use-cases: The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends with specific options. Quick form nodes can be used to create a configurationpanel for this node.[Requires: Maestro, Phase]- 1rst branch: Run a simple Schrodinger utility- 2nd branch: Run shell commands- 3rd branch: Run a Schrodinger product through the command lineSee also:- Semiempirical NDDO: pass parameter flow variables to the Chemistry external tool node.- Molecular mechanics - comparisonQuery structureShape similarityHitsShape screening2D conversionYou could use the Generate 2D coordinates option of the Molecule to MAE node %file%20 LigPrepped structures to screen %file%Molecule Reader(to MAE) Extract Properties Table Viewer MAE-to-Smiles ChemistryExternal Tool ChemistryExternal Tool Molecule Writer(from MAE) Molecule Reader(to MAE) SDF Writer Chemistry External Tool Node Use-cases: The Chemistry external tool nodes can be used to parse a log file with basic shell commands, run Shrodinger utilities or backends with specific options. Quick form nodes can be used to create a configurationpanel for this node.[Requires: Maestro, Phase]- 1rst branch: Run a simple Schrodinger utility- 2nd branch: Run shell commands- 3rd branch: Run a Schrodinger product through the command lineSee also:- Semiempirical NDDO: pass parameter flow variables to the Chemistry external tool node.- Molecular mechanics - comparisonQuery structureShape similarityHitsShape screening2D conversionYou could use the Generate 2D coordinates option of the Molecule to MAE node %file%20 LigPrepped structures to screen %file%Molecule Reader(to MAE) Extract Properties Table Viewer MAE-to-Smiles ChemistryExternal Tool ChemistryExternal Tool Molecule Writer(from MAE) Molecule Reader(to MAE) SDF Writer

Nodes

Extensions

Links

Download

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

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On NodePit since: 2020-08-12
Last update: 2024-11-21
Created with KNIME version: v4.1.0
Tags: ScriptingMaestroPhase

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