User 162d60ff7f
15-02-2013 15:34:49
Please advise why I am not getting same canonical tautomer for the 2 molfiles of diazepine attached.
Settings are exactly the same as on my other topic in this forum.
User 162d60ff7f
15-02-2013 15:34:49
Please advise why I am not getting same canonical tautomer for the 2 molfiles of diazepine attached.
Settings are exactly the same as on my other topic in this forum.
User 851ac690a0
15-02-2013 17:26:55
Hi,
The main problem is that the middle ring is anti-aromatic.
Anti-aromatic rings are not handled in every case by the rational canonic tautomer generator.
Identical canonic tauotmers are generated if you set false value for these three falgs:
the "rational" mode plugin.setRationalTautomerGenerationMode(false);
the "exclude anti-aromatic compounds" plugin.setExcludeAntiAromaticCompounds(false);
the "protect double bond stereo flags" plugin.setProtectDoubleBondStereo(false);
Jozsi