Please go ahead - it's the only way to ensure that issues like this don't fall between the cracks...
On 3 March 2011 10:50, Douglas Houston <dhous...@staffmail.ed.ac.uk> wrote: > OK, just to follow up on this, if no-one has any objections I will > submit a bug report. > > > Quoting "Mathias W." <m.we...@uni-bonn.de>: > >> Yeah, thats because I'm stupid - I didn't recognize that all these >> numbers were recognized as text :-( >> >> 2010/12/3 Douglas Houston <dhous...@staffmail.ed.ac.uk>: >>> That's strange, if I sum everything in the charge column in your >>> molecule_H.mol2 file, I get -9.0 ... >>> >>> >>> >>> Quoting "Mathias W." <m.we...@uni-bonn.de>: >>> >>>> 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 <dhous...@staffmail.ed.ac.uk>: >>>>> >>>>> 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 >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> > > > > > _____________________________________________________ > 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. > > > > ------------------------------------------------------------------------------ > Free Software Download: Index, Search & Analyze Logs and other IT data in > Real-Time with Splunk. Collect, index and harness all the fast moving IT data > generated by your applications, servers and devices whether physical, virtual > or in the cloud. Deliver compliance at lower cost and gain new business > insights. http://p.sf.net/sfu/splunk-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ What You Don't Know About Data Connectivity CAN Hurt You This paper provides an overview of data connectivity, details its effect on application quality, and explores various alternative solutions. http://p.sf.net/sfu/progress-d2d _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
