On Jul 28, 2011, at 12:57 PM, Thomas Womack wrote: > Thanks, but I'm afraid that leaves all the bonds marked as being of order 1 > and all the atoms as SP3-hybridised; is there a way that I can use the > perceived bond orders on the assumption that the CONECT records get the > topology right?
Not without changing the code. Some programs output semi-standard CONECT records with multiple links indicating higher bond order. You'd just want to go into src/formats/pdbformat.cpp and rip-out the "ConnectTheDots()" call (which perceives bond connectivity by distance) and leave the PerceiveBondOrders() call. -Geoff ------------------------------------------------------------------------------ Got Input? Slashdot Needs You. Take our quick survey online. Come on, we don't ask for help often. Plus, you'll get a chance to win $100 to spend on ThinkGeek. http://p.sf.net/sfu/slashdot-survey _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
