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Desmond Trajectory Extract Frames

Extracts selected frames from a Desmond trajectory into a table of output structures.

Backend implementation

trj2mae.py for Maestro and PDB output type
frame2cms.py for CMS output type

Options

Column containing Desmond Trajectory: Select column in the data input table containing the Desmond Trajectory
ASL: Enter the ASL expression to specify the part of the structure to be extracted. The default is all. Not valid with cms output type.
Frames to extract: Specify the range of frames to extract in Python's slice notation START:END:STEP. Leaving this field empty extracts all frames.
Output type: Select the output structure type: Maestro, PDB or CMS

Input Ports

: Input data table containing Desmond Trajectory

Output Ports

: Structures in Maestro, PDB or CMS format

Views

Std output/error of Desmond Trajectory Extract Frames: Std output/error of Desmond Trajectory Extract Frames

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: 2024-11-20

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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