xarray.Dataset.st.default_mol

Dataset.st.default_mol(to2D=True, charge=None, molAtomMapNumber=None, atomNote=None, atomLabel=None, silent_mode=False)

Wrapper for shnitsel.bridges.default_mol().

Parameters:

• to2D (bool)

• charge (int | float | None)

• molAtomMapNumber (Union)

• atomNote (Union)

• atomLabel (Union)

• silent_mode (bool)

Return type:

Mol