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PoseViewer-to-Complexes

Schrödinger extension for KNIME Workbench version 20.1.12.202002271143 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

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

Options

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)

  • Glide Ligand Docking (50 %) 
  • Concatenate (50 %) Streamable

Best Friends (Outgoing)

Workflows

Installation

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

KNIME 4.1
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Developers

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