Sorry, I meant to cc the list in. Quoting Noel O'Boyle <[email protected]> on Wed, 23 Nov 2011 20:06:40 +0100:
> There seems to be a series of related issues. By the way, you should > really email the list, so that people are aware you want something > done about it. > > - Noel > > On 23 November 2011 19:33, Douglas Houston > <[email protected]> wrote: >> I just checked and it is. Do you think this bug is related to this post?: >> >> http://forums.openbabel.org/Wrong-gasteiger-atomic-partial-charges-BUG-tp4096059p4096059.html >> >> >> >> >> Quoting Noel O'Boyle <[email protected]> on Mon, 21 Nov 2011 18:47:36 >> +0100: >> >>> I don't know. Is the bug report still open? >>> >>> On 21 November 2011 17:21, Douglas Houston <[email protected]> >>> wrote: >>>> >>>> Can I just check whether this bug was fixed for new 2.3.1 release? I >>>> don't >>>> see a mention of it in the release notes ... >>>> >>>> >>>> >>>> Quoting Noel O'Boyle <[email protected]> on Mon, 7 Mar 2011 17:23:07 >>>> +0000: >>>> >>>>> 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 <[email protected]> >>>>> wrote: >>>>>> >>>>>> >>>>>> 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 >>>>>> >>>>> >>>>> >>>> >>>> >>>> >>>> >>>> _____________________________________________________ >>>> 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. >>>> >>>> >>> >>> >> >> >> >> >> _____________________________________________________ >> 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. >> >> > > _____________________________________________________ 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. ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
