A vector of OBAtoms is not wrapped by the Python wrappers (other vectors can be created using the global vector methods - see dir(openbabel)). Could you describe why you are using this function? There may be a workaround.
I don't know anything about atom names. If you don't get a reply, maybe email openbabel-discuss just on that topic. - Noel On 28 April 2010 01:45, Rocco Moretti <[email protected]> wrote: > Hello, > > I'm using the Python bindings for small molecule analysis and > processing, and am running into a few issues. (with version 2.2.3. I'm > technically importing pybel, but it happens that I'm doing most of my > tweaking at the openbabel level.): > > How does one pack up objects for a function which normally accepts a C++ > vector? For example, OBMol.RenumberAtoms() is listed as taking a > "std::vector< OBAtom * > &" as it's argument. I tried to pass a regular > python list of (Python wrapped) OBAtom objects to the wrapper function, > hoping it would get converted, but that does not seem to work. The wiki > mentions what's needed for functions taking an array of C doubles, but > not a vector of object pointers. > > Also, how does one read/change atom names? I realize not all formats > contain named atoms like PDB does, but, best I can tell, Open Babel can > recognize atom names, at least well enough to round-trip them from pdb > to pdb. Is there any way I can read/change these from within Python? > > Thanks, > Rocco Moretti > Senior Fellow > University of Washington > > ------------------------------------------------------------------------------ > _______________________________________________ > OpenBabel-scripting mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-scripting > ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
