NodeNode / Manipulator

Complexes-to-PoseViewers

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
Input ports
  1. Complexes in Maestro format Type: Data
    Receptor/ligand complexes in Maestro format
Output ports
  1. Pose viewers in Maestro format Type: Data
    A list of Pose viewers in Maestro format
  1. Cocrystallized Ligand Redocking
    Real World Glide LigPrep +1
    Extract ligands from a set of PDB protein-ligand complexes. The complexes are then prepared and a Glide grid is generat…
    schroedinger > Workflow_examples > Real world > Cocrystallized ligand redocking > Cocrystallized ligand redocking 1-2