BioSimSpace.Parameters.formalCharge¶
- BioSimSpace.Parameters.formalCharge(molecule, property_map={})[source]¶
Compute the formal charge on a molecule. This function requires that the molecule has explicit hydrogen atoms.
- Parameters:
molecule (
Molecule) – A molecule object.property_map (dict) – A dictionary that maps system “properties” to their user defined values. This allows the user to refer to properties with their own naming scheme, e.g. { “charge” : “my-charge” }
- Returns:
formal_charge – The total formal charge on the molecule.
- Return type: