Hi JP, Please find attached a Python script that calculates the RMSD for a set of conformers versus a set of crystal structures. RMSD is symmetry corrected and based on heavy atoms. The order of the heavy atoms is assumed to be the same for the conformers as for the reference structure.
- Noel On 7 March 2011 13:08, JP <jeanpaul.ebe...@inhibox.com> wrote: > > Any ideas where I can find an example/documentation on how to calculate RMSD > values > for two molecules which are chemically the same (but have different > conformers) - using pybel ? > Many Thanks > > ------------------------------------------------------------------------------ > What You Don't Know About Data Connectivity CAN Hurt You > This paper provides an overview of data connectivity, details > its effect on application quality, and explores various alternative > solutions. http://p.sf.net/sfu/progress-d2d > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > >
calcrmsd.py
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------------------------------------------------------------------------------ What You Don't Know About Data Connectivity CAN Hurt You This paper provides an overview of data connectivity, details its effect on application quality, and explores various alternative solutions. http://p.sf.net/sfu/progress-d2d
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