Fragment Joiner

This script joins molecules together based on how well C-H bonds are aligned. The input can be structures in which the molecules are in the same frame of reference, for example from a fragment docking calculation. Also, input can come from the script fragment_molecule.py that breaks molecules into fragments. In that case, the input to fragment_molecule.py should either be docked ligands or ligands from crystal structures in which the proteins have been superimposed. The joined molecules are ranked by the join_score, which combines the bond deviation, angle deviation, and the GlideScore of the fragments, if present.

Backend implementation

combine_fragments.py
The script combine_fragments.py is used to implement this node.

Input ports

1. Type: Table
   Molecules in Maestro format
   Input data table containing molecules in Maestro format

Output ports

1. Type: Table
   Joined (adjusted) Molecules in Maestro format
   Joined (adjusted) structures in Maestro format