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 that breaks molecules into fragments. In that case, the input to 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
The script is used to implement this node.


Number of molecules to output
Number of molecules to output based on join_score
Maximum angle deviation for new bond
Maximum angle deviation (in degrees) between two comparison X-H bonds to make a new bond
Maximum distance deviation from optimal bond length
Distance threshold to skip fragments
Fragments are skipped if their centers are closer to each other than this value
Number of rounds
For each round, new molecules can be made with the resulting molecules from the previous round.

Input Ports

Input data table containing molecules in Maestro format

Output Ports

Joined (adjusted) structures in Maestro format


Std output/error of
Std output/error of


  • No workflows found



You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.