Yes, this would definitely be a bug, although I can see that it's ionizing an alpha-beta unsaturated ketone.
But I would ask you to try with 2.2.99 / 2.3.0 rc1, since this will shortly be the newest stable version and has a lot of fixes over 2.2.3. Thanks, -Geoff On Oct 12, 2010, at 10:55 AM, Pascal Muller wrote: > More than 400 molecules seems to be problematic, out of my test set of > 20 thousands, like > COC1=CC(=O)O[C@@H](C1)/C=C/c2ccccc2 ZINC00001102 > CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C ZINC00001233 > CC1([NH+]=C(N=C(N1c2ccc(cc2)Cl)N)N)C ZINC00001233 > > ionized (2.2.3, didn't try with 2.2.99): > C[O-]=[C-]1[C-]=[C-]([O-])O[C@@H](C1)/C=C/c1ccccc1 ZINC00001102 > CC1(N=[C+](N=[C+](N1c1ccc(cc1)Cl)N)N)C ZINC00001233 > CC1([N+]=[C+](N=[C+](N1c1ccc(cc1)Cl)N)N)C ZINC00001233 > > Is it a bug? ------------------------------------------------------------------------------ Download new Adobe(R) Flash(R) Builder(TM) 4 The new Adobe(R) Flex(R) 4 and Flash(R) Builder(TM) 4 (formerly Flex(R) Builder(TM)) enable the development of rich applications that run across multiple browsers and platforms. Download your free trials today! http://p.sf.net/sfu/adobe-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
