schrodinger.comparison.chirality module

schrodinger.comparison.chirality.get_chirality(st, ignore_annotations=True)

Make list of the chiralities and stereo chemistry.

Parameters

• st (Structure instance) – Use the atoms in this structure

• ignore_annotations (boolean) – If True then structure level properties defining the stereochemistry will be ignored and stereochemistry is computed only from geometries and current Lewis structure

Returns

list of chirality/stereo chemistry

schrodinger.comparison.chirality.get_atom_numbering_chirality(st)

Make list of the chiralities and stereo chemistry due to atom number for the atoms in st.

Parameters

st (Structure instance) – Use the atoms in this structure

Returns

list of chirality/stereo chemistry

schrodinger.comparison.chirality.get_chiral_centers(st)

Return indices of CIP chiral centers in structure.

Parameters

st (Structure instance) – Use the atoms in this structure

schrodinger.comparison.chirality.valid_chiral_comp(ch1, ch2)

Maestro’s chirality checker returns both E/Z double bond isomer labels and R/S chirality labels. If a reaction (e.g. and addition or elimination reaction) changes a molecule from a double bond to a single bond, merely checking if the chirality labels match will always lead to an apparent mismatch, even though there is no actual problem. This function returns True if the chirality types can be correctly compared and False if not.

Parameters

• ch1 (string) – chirality label of atom 1

• ch2 (string) – chirality label of atom 2

Returns

True if chiralities are comparable else False