How do I combine a receptor and a ligand from separate files into a file with a single entry for the complex?

You can use one of our scripts, pv_convert.py, available from the Script Center under "Create or Convert Pose Viewer Files":

https://www.schrodinger.com/scripts/21/1/0/#Docking

You need a single file where the receptor is the first entry followed by the ligand (a "pose viewer" file). You can combine the separate receptor and ligand file into a single file with the structcat utility. To use the script, type:

$SCHRODINGER/run pv_convert.py -m combined.mae

This will create a combined_complex.mae file with receptor and ligand merged into a single entry. You can use this utility with multiple ligands in the file to create multiple complexes.

Keywords: combine , merge , concatenation

Related Articles:

#190: Can I combine Maestro files or other structure files from the command line?
#1168: Can I create a pose viewer file manually, by concatenating the Maestro files?

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