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

Icon
Complex structures in Maestro format

Output Ports

Icon
Sorted and filtered complex structures in Maestro format

Popular Predecessors

  • No recommendations found

Popular Successors

  • No recommendations found

Views

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

Workflows

Links

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

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: 24.1.135.v202402072122
On NodePit since: 2023-12-06
Last update: 2024-04-23
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

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!