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
