[Rdkit-discuss] chirality assignment

2017-02-06 Thread Suzuki, Rintarou
>>> Chem.FindMolChiralCenters( copy(m), includeUnassigned=True ) [(1, 'S'), (2, 'S'), (4, 'R'), (5, 'R'), (6, '?'), (8, '?'), (9, 'S'), (11, 'R'), (12, 'S'), (14, 'R')] >>> opt

Re: [Rdkit-discuss] chirality assignment

2017-02-07 Thread Suzuki, Rintarou
But RDKit judges atoms 6 and 8 as achiral in the following two isomers with lower symmetry. C1[C@@H]2[C@@H]3O[C@@H]3[C@H]1C13OC21[C@@H]1C[C@H]3[C@H]2O[C@H]21 C1[C@@H]2[C@H]3O[C@H]3[C@H]1C13OC21[C@@H]1C[C@H]3[C@@H]2O[C@@H]21 Rigards, Rintarou On 2017/02/07 14:42, Greg Landrum wrote: > Hi R