quemb.molbe.chemfrag.Fragmented.get_frag_per_atom

Fragmented.get_frag_per_atom()

Return the fragment index where each atom is best described.

Return type:

list[NewType(FragmentIdx, integer)]

Returns:

A list of fragment indices of length self.mol.natm, where the i-th entry gives the fragment index to which atom i belongs.