We are using parts of OpenBabel to read 3D molecular structure files (e.g. MOL, CML, PBD, etc) to input into molecular orbital calculations and to display the structures.
An issue is that for some molecules, the translation process introduces improper aromatic (delocalized) bonds (e.g. Bond Oder 1.5). For our use, we don't need display of aromatic bonds nor for input into the MO program (which needs only xyz coordinates). Is there a simple way to either "turn off" aromatic bonds or avoid them altogether in OpenBabel? Suggestions will be greatly appreciated. Don Kelsey U. Central Missouri Warrensburg, MO Don ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
