OK, just to follow up on this, if no-one has any objections I will submit a bug report.
Quoting "Mathias W." <[email protected]>: > 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 > _____________________________________________________ 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
