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Complexes-to-PoseViewers

Schrödinger extension for KNIME Workbench version 19.4.12.201912161038 by Schrödinger

Converts Protein-Ligand Complexes to a list of Pose viewers. The last molecule in each complex is assumed to be the ligand. If no ASL is specified, the ASL will be generated on the fly based on the largest molecule index.

Backend implementation

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

Options

Column containing input
Choose the input column for the external program
Include Input
All columns in the input table are included in the output
Extract receptor and ligand
Extract receptor and ligand from complexes
Extract ligand
Extract ligand from complexes
Extract Receptor
Extract receptor from complexes
Optional ASL expression to identify the ligand molecule from a receptor-ligand complex
Optional ASL expression to identify the ligand molecule from a receptor-ligand complex. Internal quotes must be escaped. e.g. "res.ptype \\'UNK \\'"

Input Ports

Receptor/ligand complexes in Maestro format

Output Ports

A list of Pose viewers in Maestro format

Views

Std output/error of Complexes-to-PoseViewers
Std output/error of Complexes-to-PoseViewers

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 4.1
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Developers

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