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 <jeanpaul.ebe...@inhibox.com> wrote: > +1000 Karma Awesomeness Factor O'Boy. > (PS Should this go somewhere with the docs?) > > 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. If you have received this email in error > please notify the sender and delete all copies from your system. > > We and our group companies accept no liability or responsibility for > personal emails or emails unconnected with our business. > > Internet communications including emails and access and use of web sites > cannot be guaranteed to be secure or error free as information can be > intercepted, corrupted, lost or arrive late. Furthermore, while we have > taken steps to control the spread of viruses on our systems, we cannot > guarantee that this email and any files transmitted with it are virus free. > No liability is accepted for any errors, omissions, interceptions, corrupted > mail, lost communications or late delivery arising as a result of receiving > this message via the Internet or for any virus that may be contained in it. > > ------------------------------------------------------------------------------ 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
