Noel This was stupid mistake, now reverted. The valence field on the atom is still read for a rare edge case in metal atoms mentioned in the oldest open bug #1684359.
Chris On 25/05/2011 22:19, Noel O'Boyle wrote: > Hi Chris, > > With r4456 there is an error in the MDL writer as follows: > > obabel -:C[C@@](Br)(Cl)I -osdf --gen2d > > OpenBabel05251122182D > > 5 4 0 0 0 0 0 0 0 0999 V2000 > 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 > 0.0000 1.0000 0.0000 C 0 0 1 0 0 15 0 0 0 0 0 0 > -1.0000 1.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 > -0.5000 1.8660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 > -0.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 > 2 1 1 1 0 0 0 > 2 3 1 0 0 0 0 > 2 4 1 0 0 0 0 > 2 5 1 0 0 0 0 > M END > $$$$ > 1 molecule converted > > The 15 for the second carbon indicates 0 valence, and causes a problem > with other software. > > - Noel > > ------------------------------------------------------------------------------ > vRanger cuts backup time in half-while increasing security. > With the market-leading solution for virtual backup and recovery, > you get blazing-fast, flexible, and affordable data protection. > Download your free trial now. > http://p.sf.net/sfu/quest-d2dcopy1 > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ vRanger cuts backup time in half-while increasing security. With the market-leading solution for virtual backup and recovery, you get blazing-fast, flexible, and affordable data protection. Download your free trial now. http://p.sf.net/sfu/quest-d2dcopy1 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
