xarray.DataArray.st.to_mol

DataArray.st.to_mol(charge=None, covFactor=1.2, to2D=True, molAtomMapNumber=None, atomNote=None, atomLabel=None)

Wrapper for shnitsel.bridges.to_mol().

Parameters:

• charge (int | None)

• covFactor (float)

• to2D (bool)

• molAtomMapNumber (Union)

• atomNote (Union)

• atomLabel (Union)

Return type:

Mol