On 2013-11-12 00:55, Fredrik Wallner wrote: > Hi, > > Since pybel doesn’t have a ”bond-concept” at the moment, I suppose > it needs to be defined first.
Hm. I find I have to get to OBMols and OBAtoms all the time anyway, I expect bond will be no different. So I'd skip pybel.Bond and just go for Molecule.bonds = (OBBond, ...) And you won't need to maintain another docs page for the "bond-concept". Yes, I'm doing "for i in range(Molecule.OBMol.NumBonds())", it's just that "for bond in mol.bonds" is more "pythonic". Dima ------------------------------------------------------------------------------ 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
