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ToGroup

Type Python Script
Download togroup.py
Author(s) Jason Vertrees
License -
This code has been put under version control in the project Pymol-script-repo

Overview

toGroup will convert a multistate object into a group of single-state objects. Be warned, by default it deletes your original object (since it's extracting a copy).

PyMOL does a great job at handling multistate objects and grouping them together. One thing that I found myself doing over and over again was

  • loading a multistate object (say a PDBQT file with 100 ligand poses)
  • splitting that object into all 100 states, with some given prefix
  • then grouping them into their own group
  • and then finally removing the original.

This became tedious, so I automated that with this script.

Examples

# A multistate object (20 NMR states)
fetch 1nmr

# Create the group called,  "nmrEnsemble"
# from '1nmr' and name all the new states state1,
# state2, state3, etc.
toGroup nmrEnsemble, 1nmr, prefix=state

The Code

<source lang="python"> import pymol from ..→

A Random PyMOL-generated Cover. See Covers.