How can I compute the chirality of a given atom by adding a wedge bond.
I start from the following molecule
m = Chem.MolFromSmiles('C(C)(N)C(=[O])[OH]')
When I try to set the bond to wedge
m.GetBondBetweenAtoms(1, 0).SetBondDir(rdkit.Chem.BEGINWEDGE)
then the wedge points in the wrong direction and the chirality of the atom
0 does not change (CHI_UNSPECIFIED).
even after
Chem.rdmolops.AssignChiralTypesFromBondDirs(m)
How can I
1. change the wedge orientation of the bond between atom 0 and 1
2. recompute the chirality of atom 0 (to that it is CHI_TETRAHEDRAL_CCW
for DASH and CHI_TETRAHEDRAL_CW for WEDGE)
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