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 \\'"

Views

Std output/error of Complexes-to-PoseViewers

Std output/error of Complexes-to-PoseViewers

Workflows

• Cocrystallized ligand redocking 1-2KNIME Hub
• Cocrystallized ligand redocking 2KNIME Hub

Links

• No links available

Developers