Or, if you import openbabel you can directly do: for bond in openbabel.OBMolBondIter(obmol): print bond.GetBeginAtomIdx(), bond.GetEndAtomIdx(), bond.GetBondOrder()
12 nov 2013 kl. 07:55 skrev Fredrik Wallner <fred...@wallner.nu>: > Hi, > > Since pybel doesn’t have a ”bond-concept” at the moment, I suppose it needs > to be defined first. But if you will settle for OBBonds, the following short > generator could work: > > def pybelbonditer(pybmol): > for i in range(pybmol.OBMol.NumBonds()): > yield pybmol.OBMol.GetBond(i) > > It’s now possible to iterate over the bonds with > > for bond in pybelbonditer(pybelmolecule): > print bond.GetBeginAtomIdx(), bond.GetEndAtomIdx(), bond.GetBondOrder() > > Kind regards, > Fredrik > 12 nov 2013 kl. 01:01 skrev Dimitri Maziuk <dmaz...@bmrb.wisc.edu>: > >> Hi guys, >> >> one for the next release wishlist: is it possible to expose bonds as an >> iterable, similar to atoms? >> >> -- >> Dimitri Maziuk >> Programmer/sysadmin >> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu >> >> ------------------------------------------------------------------------------ >> November Webinars for C, C++, Fortran Developers >> Accelerate application performance with scalable programming models. Explore >> techniques for threading, error checking, porting, and tuning. Get the most >> from the latest Intel processors and coprocessors. See abstracts and register >> http://pubads.g.doubleclick.net/gampad/clk?id=60136231&iu=/4140/ostg.clktrk_______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > ------------------------------------------------------------------------------ > November Webinars for C, C++, Fortran Developers > Accelerate application performance with scalable programming models. Explore > techniques for threading, error checking, porting, and tuning. Get the most > from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60136231&iu=/4140/ostg.clktrk_______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
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