Seems very strange. Can you file a bug so that this doesn't get lost? I've just tested it on 64-bit Windows - it works. Now on 64-bit Linux. It fails. Unfortunately, my Linux debugging skills aren't so great so I hope someone else will step up to the plate...
- Noel On 1 February 2010 14:59, Christoph Helma <[email protected]> wrote: > > I have a strange problem with the conversion of charged structures from > InChI to Canonical smiles on 64bit architectures (I am using the Ruby > interface, but the effect seems to be reproducible also on the command > line). It gives the expected result on 32 bit machines (tested with > Ubuntu Hardy + Open Babel 2.2.2, Ubuntu Intrepid + Open Babel 2.2.3): > > echo "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1" | babel -iinchi -- -ocan -- > [Na+].F[B-](F)(F)F > 1 molecule converted > 1 info messages 21 audit log messages > > but the positive charge is missing on 64bit machines (tested on 2 machines > with > Debian Lenny, Open Babel 2.2.2 and 2.2.3) > > echo "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1" | babel -iinchi -- -ocan -- > [Na].F[B-](F)(F)F > 1 molecule converted > 1 info messages 21 audit log messages > > The same problem occurs without canonification: > > echo "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1" | babel -iinchi -- -osmi -- > [B-](F)(F)(F)F.[Na] > 1 molecule converted > 1 info messages 21 audit log messages > > Do you have any idea, what might go wrong? > > Best regards, > Christoph > > ------------------------------------------------------------------------------ > The Planet: dedicated and managed hosting, cloud storage, colocation > Stay online with enterprise data centers and the best network in the business > Choose flexible plans and management services without long-term contracts > Personal 24x7 support from experience hosting pros just a phone call away. > http://p.sf.net/sfu/theplanet-com > _______________________________________________ > OpenBabel-Devel mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ The Planet: dedicated and managed hosting, cloud storage, colocation Stay online with enterprise data centers and the best network in the business Choose flexible plans and management services without long-term contracts Personal 24x7 support from experience hosting pros just a phone call away. http://p.sf.net/sfu/theplanet-com _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
