We are alive, but there is no point forcing a recalculation of the charges, as you will just get the same charges again.
It looks like a bug - I recommend filing it on our bug tracker so that it is not forgotten: https://sourceforge.net/tracker/?group_id=40728&atid=428740 - Noel On 14 August 2012 16:53, Hannes Loeffler <hannes.loeff...@stfc.ac.uk> wrote: > Is this list still alive? > > > On Wed, 8 Aug 2012 10:26:57 +0100 > Hannes Loeffler <hannes.loeff...@stfc.ac.uk> wrote: > >> Hi, >> >> the following script reads the attached mol2 file but wrongly outputs >> 0 for the charge. Openbabel is version 2.3. >> >> import pybel >> mol = pybel.readfile('mol2', 'amm.mol2').next() >> print mol.charge >> >> I think it should be obvious from the N.4 Sybyl atom type that there >> must be a charge. The sum of charges in the mol2 file also adds up to >> +1. >> >> Is there a way to force recalculation of charges? >> >> Thanks, >> Hannes. > -- > Scanned by iCritical. > > ------------------------------------------------------------------------------ > Live Security Virtual Conference > Exclusive live event will cover all the ways today's security and > threat landscape has changed and how IT managers can respond. Discussions > will include endpoint security, mobile security and the latest in malware > threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
