Noel,
What version of OB does this script run against?
I am having problems with pybel.ob.OBAlign():
Traceback (most recent call last):
> File "./calculate_spread.py", line 55, in <module>
> main()
> File "./calculate_spread.py", line 52, in main
> spread_values = calculate_spread(molecules_file)
> File "./calculate_spread.py", line 24, in calculate_spread
> align = pybel.ob.OBAlign()
> AttributeError: 'module' object has no attribute 'OBAlign'
Thanks
JP
On 7 March 2011 13:48, Noel O'Boyle <baoille...@gmail.com> wrote:
> 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
> >
> >
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