PURPOSE: Converts molecules in the Molecule Window that have the same number of atoms into a single molecule with multiple conformations. This is a modified version of the script found in Scripts > Structure Editing > Molecules to Conformations

In this version all Molecular properties and copied to the Conformations properties. In addition, if only one molecule is displayed or selected then the script will run on all molecules in the active molecule window.

Note, if the molecule window contains a lot of molecules this script may take a while to run.

Retaining molecular properties can be useful if you plan to use the converted conformations for further analysis. For example, the molecules may be the output from RDock refinement in which case they would have such properties and the RDock Energy, ZRank and ZDock Scores. Or they may be Homology models built for the same sequence and have properties such as DOPE Scores or Verify Scores from Verify Protein (Profiles-3D).  The output conformations can then be input to Analyze Trajectory or other DS conformation tools.

INSTALLATION: Unzip and save MoleculesToConformationsCopyProps.pl to a local directory or location accessible from the Files Explorer

USAGE: From DS Client, right-click on the MoleculesToConformationsCopyProps.pl file and select Open With | Script Window  then launch the script using the Run command from the Scripting toolbar.

DISCLAIMER: This custom script is compatible with Discovery Studio 2026 and Discovery Studio Simulation. The code or software provided by Dassault Systemes Biovia Corp. ("BIOVIA") in conjunction with this request is provided under the same license terms and restrictions as the underlying BIOVIA software it is intended to be used with, including license duration and location based restrictions, with the following exceptions. This software is provided on an AS-IS and AS-AVAILABLE basis with no guarantee or warranty, and is not subject to maintenance, updates, or support. When your license to use the underlying BIOVIA software terminates, your license to use this software will also terminate. BIOVIA makes no warranty that this software will be usable for any purpose.