On 5/1/2010 2:24 AM, Noel O'Boyle wrote: > 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'm trying to use OpenBabel to pre-process files for eventual input into another program. Unfortunately, that program is apparently particular about atom order and naming conventions. I was hoping there was a straightforward way of telling OpenBabel what order and names to use in the output files. > I don't know anything about atom names. If you don't get a reply, > maybe email openbabel-discuss just on that topic. Thanks, -Rocco ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
