computations
pdbeccdutils.computations.parity_method
Lightweight implementation of the parity method provided by Jon Tyzack.
- pdbeccdutils.computations.parity_method.compare_molecules(template, query, thresh=0.01, exact_match=False, timeout=40)
Given the two molecules calculates their similarity score. If expected similarity score is lower than the threshold nothing is calculated.
- Parameters:
template (rdkit.Chem.rdchem.Mol) – Template molecule
query (rdkit.Chem.rdchem.Mol) – Query molecule
thresh (float, optional) – Threshold score for the match to be considered. Defaults to 0.01.
exact_match (bool, optional) – Controls whether atom type and bond order should be checked too. Defaults to False.
timeout (int, optional) – Value of timeout in seconds to stop the
calcualtion (maximum common substructure)
- Returns:
Result of the PARITY comparison.
- Return type: