From: Noel O'B. <no...@ca...> - 2006-02-23 16:40:57
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What can I do with a molecule's SSSR or Internal Coordinates if it's in the following state? >>> from pyopenbabel import * >>> text = open("3d.head.sdf","r").read() >>> mol = readstring("sd",text) >>> mol <pyopenbabel.Molecule object at 0x4020930c> >>> mol.sssr <Swig Object at _a4b82008_p_std__vectorTOpenBabel__OBRing_p_std__allocatorTOpenBabel__OBRing_p_t_t> >>> dir(mol.sssr) [] >>> mol.internalcoord <Swig Object at _28fc1f08_p_std__vectorTOpenBabel__OBInternalCoord_p_std__allocatorTOpenBabel__OBInternalCoord_p_t_t> Are these not accessible from Python/Perl then? Regards, Noel |