[Rdkit-discuss] chirality assignment

t;> ff.Minimize() 0 >>> Chem.AssignAtomChiralTagsFromStructure(m) >>> Chem.FindMolChiralCenters( copy(m), includeUnassigned=True ) [(1, 'S'), (2, 'S'), (4, 'R'), (5, 'R'), (6, '?'), (8, '?'), (9, 'R'), (11, 'S'), (12, 'S'), (14, 'R')] - How

Re: [Rdkit-discuss] chirality assignment

C21[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 Rintarou, > > On Tue, Feb 7, 2017 at 6:23 AM, Suzuki, Rintarou <rsuz...@affrc.go.jp> >