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Desmond Trajectory Extract Frames

Schrödinger extension for KNIME Workbench version 20.3.139.202008121324 by Schrödinger

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

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Input data table containing Desmond Trajectory

Output Ports

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Structures in Maestro, PDB or CMS format

Views

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

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

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

KNIME 4.2
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Developers

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