schrodinger.application.phase.compare_utils module

Provides comparison functionality for Phase unit tests.

schrodinger.application.phase.compare_utils.compare_base_features(bf1, bf2)

Compares two PhpBaseFeature objects.

schrodinger.application.phase.compare_utils.compare_hypo_add_cts(hypo1, hypo2, tol=0.0001)

Compares additional CTs of the provided PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_hypo_cnst(hypo1, hypo2, tol=0.0001)

Compares distance/angle/dihedral constrains in the provided PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_hypo_masks(hypo1, hypo2)

Compares site masks in the provided PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_hypo_qsar(hypo1, hypo2, tol=0.0001)

Compares the basic characteristics of QSAR models in the provided PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_hypo_rad(hypo1, hypo2, tol=0.0001)

Compares feature radii in the provided PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_hypo_ref(hypo1, hypo2, tol=0.0001)

Compares coordinates of the reference CTs in the PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_hypo_rules(hypo1, hypo2)

Compares feature matching rules in the provided PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_hypo_sites(hypo1, hypo2, tol=0.0001)

Compares the sites in the provided PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_hypo_tol(hypo1, hypo2, tol=0.0001)

Compares positional tolerances in the provided PhpHypoAdaptor objects. objects.

schrodinger.application.phase.compare_utils.compare_hypo_vol(hypo1, hypo2, tol=0.0001, included=False)

Compares excluded or included volumes in the provided PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_hypos(hypo1, hypo2, tol=0.0001)

Compares the provided PhpHypoAdaptor objects.

schrodinger.application.phase.compare_utils.compare_sites(site1, site2, tol=0.0001, compare_site_status=True)

Compares two PhpSite objects.

schrodinger.application.phase.compare_utils.compare_structure_coordinates(st1, st2, tol=0.0001, descr='')

Compares the coordinates of two structure.Structure objects. descr is a description of the structure, e.g., “Conformer 7”, “Reference CT”, “Additional CT 3”.

schrodinger.application.phase.compare_utils.compare_structure_coordinates_subset(st1, st2, atom_numbers, tol=0.0001, descr='')

Compares coordinates for a subset of atoms. Numbering starts at 1.