Hi Noel, Thank you for the fast answer. Actually, OBMol can be split into separated OBMol objects but the order of residues of a protein will be mixed up at least if unknown residue names are present or the protein is disconnected. Furthermore, for ligands the residue name, residue numbering and the atom names will not be copied to the new OBMol object. It seems that 'Separate' just copy atoms from one OBMol to a new ones.
Best, Stefan On 11/07/2012 04:16 PM, Noel O'Boyle wrote: > Does OBMol::Separate work for this? See the API at > http://openbabel.org/api/2.3/classOpenBabel_1_1OBMol.shtml#a1e5c6955a32c0ec2317a8de12ab7ba5a > > - Noel > > On 7 November 2012 13:53, Stefan Henrich <[email protected]> wrote: >> Hi OpenBabel users, >> >> Is there an easy way to read a complex structure as a molecule using >> openbabel (python-API) and to split it afterwards into different >> molecules (e.g., protein, ligand, cofactor,...) to handle/write it as >> different objects? Here, it would be helpful not loosing information >> like residue names what happens if you just copy atoms to a new molecule >> object. >> Thank you for your help! >> >> Best, >> Stefan >> >> >> ------------------------------------------------------------------------------ >> LogMeIn Central: Instant, anywhere, Remote PC access and management. >> Stay in control, update software, and manage PCs from one command center >> Diagnose problems and improve visibility into emerging IT issues >> Automate, monitor and manage. Do more in less time with Central >> http://p.sf.net/sfu/logmein12331_d2d >> _______________________________________________ >> OpenBabel-scripting mailing list >> [email protected] >> https://lists.sourceforge.net/lists/listinfo/openbabel-scripting -- Dr. Stefan Henrich Research Associate HITS gGmbH Schloss-Wolfsbrunnenweg 35 69118 Heidelberg Germany phone: +49 6221 533 223 fax: +49 6221 533 298 email:[email protected] http://www.h-its.org Amtsgericht Mannheim / HRB 337446 Managing Directors: Dr. h. c. Dr.-Ing. E. h. Klaus Tschira Prof. Dr.-Ing. Andreas Reuter ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_nov _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
