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Desmond Trajectory Extract Frames

Schrödinger extension for KNIME Workbench version 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


Column containing Desmond Trajectory
Select column in the data input table containing the Desmond Trajectory
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


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

Best Friends (Incoming)

Best Friends (Outgoing)



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