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 D
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
O
+1000 Karma Awesomeness Factor O'Boy.
(PS Should this go somewhere with the docs?)
On 7 March 2011 13:48, Noel O'Boyle 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 an
Thanks JP, but a simple cheque in the post will do. :-)
I'll put it up at as a blog post and link to it from the docs. The
official API docs are at
http://openbabel.org/dev-api/classOpenBabel_1_1OBAlign.shtml.
- Noel
On 7 March 2011 14:07, JP wrote:
> +1000 Karma Awesomeness Factor O'Boy.
> (PS
Please go ahead - it's the only way to ensure that issues like this
don't fall between the cracks...
On 3 March 2011 10:50, Douglas Houston wrote:
> OK, just to follow up on this, if no-one has any objections I will
> submit a bug report.
>
>
> Quoting "Mathias W." :
>
>> Yeah, thats because I'm
