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Prime Energy Filter

This Node Is Deprecated — This node is kept for backwards-compatibility, but the usage in new workflows is no longer recommended. The documentation below might contain more information.

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

: Complex structures in Maestro format

Output Ports

: Sorted and filtered complex structures in Maestro format

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Views

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

Workflows

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.3.138.v202407300410

On NodePit since: 2023-12-06

Last update: 2024-12-18

Tags: Deprecated

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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