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Protein Preparation Constrained Refinement

DeprecatedDeprecated Nodes version 21.2.117.202105180045 by Schrödinger

The Protein Refinement does a constrained minimization of the protein. Its main purpose is to relax the hydrogens.

Backend implementation

scripts/ifd/pprepCLI.py
The script pprepCLI.py is used to implement this node.

Options

RMSD value
This value specifies the convergence threshold for the constrained minimization of the Glide protein preparation. The minimization ends when the RMSD is less than or equal to value.

Input Ports

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Protein Structure in Maestro format

Output Ports

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Minimized Protein Structure in Maestro format

Views

Log output of pprepCLI.py
Log output of pprepCLI.py

Installation

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

KNIME 4.3

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Developers

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