Similarity

pdbeccdutils implements PARITY method to calcualte similarity between common substructures of small-molecules

from pdbeccdutils.core import ccd_reader
from pdbeccdutils.computations.parity_method import compare_molecules

hem_a = ccd_reader.read_pdb_cif_file('HEA.cif').component
hem_d = ccd_reader.read_pdb_cif_file('DHE.cif').component

similarity = compare_molecules(hem_a.mol_no_h, hem_d.mol_no_h)
similarity