Yes it will. On 13 March 2011 20:45, JP <jeanpaul.ebe...@inhibox.com> wrote: > Will it be included in 2.3.1 ? > > (I've found another way to do it -- not with openbabel) > > > On 12 March 2011 18:25, Noel O'Boyle <baoille...@gmail.com> wrote: >> >> Oops - you're right. OBAlign wasn't exposed in the Python bindings in >> OB 2.3.0. I see that I added support on Nov 4 so you'll have to try >> the development version and regenerate the bindings (-DRUN_SWIG=ON). >> >> - Noel >> >> On 12 March 2011 16:07, JP <jeanpaul.ebe...@inhibox.com> wrote: >> > 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 >> >> > >> >> > >> >> > >> >> > ------------------------------------------------------------------------------ >> >> > 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 >> >> > >> >> > >> > >> > >> > >> > -- >> > >> > Jean-Paul Ebejer >> > Early Stage Researcher >> > InhibOx Ltd >> > Pembroke House >> > 36-37 Pembroke Street >> > Oxford >> > OX1 1BP >> > UK >> > (+44 / 0) 1865 262 034 >> > >> > >> > This email and any files transmitted with it are confidential and >> > intended >> > solely for the use of the individual or entity to whom they are >> > addressed. >> > Any unauthorised dissemination or copying of this email or its >> > attachments, >> > and any use or disclosure of any information contained in them, is >> > strictly >> > prohibited and may be illegal. 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