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Prime Energy Filter

DeprecatedDeprecated Nodes version 21.1.156.202102141445 by Schrödinger

Sorts and filters complexes according to Prime Energy.

Backend implementation

scripts/ifd/sort-filterCLI.py
The script sort-filterCLI.py is used to implement this node.

Options

Keep poses
Threshold on property for filtering poses. The syntax is as follows: n% - Keep the n% of poses with the lowest prime energy values n# - Keep the n poses with the lowest prime energy values n - Keep poses with prime energy values within n of the lowest value.

Input Ports

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Complex structures in Maestro format

Output Ports

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Sorted and filtered complex structures in Maestro format

Views

Log output of sort-filterCLI.py
Log output of sort-filterCLI.py

Workflows

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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