schrodinger.comparison.dedup_utils module

class schrodinger.comparison.dedup_utils.StructureClusterPair(structure, cluster, asu_pg_sym_ops)

Bases: tuple

asu_pg_sym_ops

Alias for field number 2

cluster

Alias for field number 1

structure

Alias for field number 0

class schrodinger.comparison.dedup_utils.CrystalData(st0, e, rdv, centroids)

Bases: tuple

centroids

Alias for field number 3

e

Alias for field number 1

rdv

Alias for field number 2

st0

Alias for field number 0

schrodinger.comparison.dedup_utils.load_yaml(config_fname: str) → argparse.Namespace

Return configurations. Any missing key is set as ‘’

schrodinger.comparison.dedup_utils.crystals_are_duplicates(optres1, optres2, renumber_rmsd_thresh, n_thresh, rmsd_thresh, allow_reflection, matching_cutoff, skip_centroids_matching, n_nearby) → bool

Evaluate if these two crystals are duplicates

Parameters

n_nearby – max number of nearby centroids for alignment check

schrodinger.comparison.dedup_utils.compare_property_wrapper(r1: schrodinger.comparison.dedup_utils.CrystalData, r2: schrodinger.comparison.dedup_utils.CrystalData, prop_key: str, max_diff: float, dup_func: Callable)

Compares property of structures before calling more expensive duplicate checking function

params:

prop_key: Key of property to compare stored in Structure.property diff: Maximum allowed difference to compute RMSDn dup_func: Function of type Step.isClose

Returns:

Boolean where True is that the Structures are duplicates and False is that the Structures are unique