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Schrödinger extension for KNIME Workbench version by Schrödinger

A Pose Viewer contain a receptor as the first structure and a set of ligands. PoseViewer-to-Complexes can be used to generate individual receptor/ligand pairs from a pose viewer file.

Backend implementation

The script pv_to_complexes.py is used to convert the Pose Viewer input to the Complexes output


Output Column Structure
Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaced within Input columns - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Input Ports

Pose viewer in Maestro format

Output Ports

Receptor/ligand complexes in Maestro format

Best Friends (Incoming)

Best Friends (Outgoing)



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