Yeah, thats because I'm stupid - I didn't recognize that all these numbers were recognized as text :-(
2010/12/3 Douglas Houston <[email protected]>: > That's strange, if I sum everything in the charge column in your > molecule_H.mol2 file, I get -9.0 ... > > > > Quoting "Mathias W." <[email protected]>: > >> Servus, >> >> I get both times over all charge zero (with ob-2.2.3) >> >> (molecule_H2.mol2 was produced with -h) >> >> >> 2010/12/3 Douglas Houston <[email protected]>: >>> >>> Hi all, >>> >>> Just wondering if anyone got a chance to test this molecule? I want to >>> make sure it's not just my installation ... >>> >>> cheers, >>> >>> Doug >> >> >> >> -- >> Mathias >> > > > > > _____________________________________________________ > Dr. Douglas R. Houston > Scientific Programme Coordinator / Research Associate > Room 3.23 > Institute of Structural and Molecular Biology > Michael Swann Building > King's Buildings > University of Edinburgh > Edinburgh, EH9 3JR, UK > Tel. 0131 650 7358 > > -- > The University of Edinburgh is a charitable body, registered in > Scotland, with registration number SC005336. > > -- Mathias Weigt Institute of Pharmaceutical Chemistry University of Bonn An der Immenburg 4 53121 Bonn Germany Phone: +49/228/73-5240 ------------------------------------------------------------------------------ Increase Visibility of Your 3D Game App & Earn a Chance To Win $500! Tap into the largest installed PC base & get more eyes on your game by optimizing for Intel(R) Graphics Technology. Get started today with the Intel(R) Software Partner Program. Five $500 cash prizes are up for grabs. http://p.sf.net/sfu/intelisp-dev2dev _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
