[Open Babel] Ring symetry / Chirality

2013-08-06 Thread Pascal Muller
Dear all, For the molecule CC(O)N1CC(O)C1 atoms 2 and 6 are considered as chiral by openbabel, but actually only atom 2 is chiral (using obchiral program or IsChiral()). If atom 2 is not chiral, like in CC(C)N1CC(O)C1 openbabel finds no chirality. Is that something already known? Best regards,

Re: [Open Babel] Ring symetry / Chirality

2013-08-06 Thread Nick Vandewiele
My two cents: OpenBabel implements Razinger's algorithm (J. Chem. In& Comput. Sci. 1993, 33, 812-825) in determining so-called true and para stereocenters. "Atom 2" is an example of the former. "Atom 6" is an example of the latter. Razinger's rules are quite elaborate but in short: the reason