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Premin

Schrödinger extension for KNIME Workbench version 20.4.144.202011111133 by Schrödinger

Prepares multi-ligand structure files for use in Glide and other applications.

Backend implementation

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

Options

Column containing structure
Select column in the data input table containing the structures
Force Field
Available force fields: MMFFs, OPLS_2005 (default)

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 Premin
Std output/error of Premin

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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