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Impref

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

Runs the refinement stage of protein preparation.

Backend implementation

utilities/impref
The command line tool impref is used to implement this node.

Options

Column containing structure
Select column in the data input table containing the structures
OPLS Version
Use OPLS force field version (only OPLS_2005 is supported)
Maximum allowed RMSD
Maximum allowed RMSD
Fix all heavy atom positions
Fix all heavy atom positions

Input Ports

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Input data table containing molecules in Maestro format

Output Ports

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Molecules in Maestro format

Views

Std output/error of Impref
Std output/error of Impref

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.2
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Developers

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