assembly_theory::python

Function _molecular_assembly

Source 
pub fn _molecular_assembly(
    mol_block: String,
    bound_set: HashSet<String>,
    serial: bool,
) -> PyResult<u32>
Expand description

Computes the molecular assembly index using specified bounds.

§Parameters

  • mol_block: The contents of a .mol file as a string.
  • bound_set: A set of bounds as strings (from Python).

§Returns

  • The computed molecular index as a u32.