Package schrodinger :: Package test :: Module custom_assertions

Module custom_assertions

Contains custom assertions for use with unittest and Schrodinger data structures.

Classes

StructureAssertionsTestCase
"Convenience" class to allow structural assertions to be called similarly to built in assertions.

Functions

[hide private]

None

assertSameNumberOfAtoms(st1, st2)
Check that two structures have the same number of atoms.

None

assertSameStructure(st1, st2, smiles_generator=None)
Check that two structures have the same connectivity.

None

assertConformersAlmostEqual(st1, st2, max_rmsd=0.1)
Check that two conformers (same atoms in the same order) are approximately equal by determining the RMSD.

Variables

[hide private]

__unittest = True
Keeps stack trace from including this module.

__package__ = 'schrodinger.test'

Function Details

[hide private]

assertSameNumberOfAtoms(st1, st2)

Check that two structures have the same number of atoms. Only exists to make reporting cleaner.

Parameters:

st1 (schrodinger.structure.Structure) - First structure
st2 (schrodinger.structure.Structure) - Second structure

Returns: None

assertSameStructure(st1, st2, smiles_generator=None)

Check that two structures have the same connectivity.

Parameters:

st1 (schrodinger.structure.Structure) - First structure
st2 (schrodinger.structure.Structure) - Second structure
smiles_generator (schrodinger.structutils.smiles.SmilesGenerator) - Optional smiles generator with specified options. If it is not specified, smiles are generated using STEREO_FROM_ANNOTATION_AND_GEOM)

Returns: None

assertConformersAlmostEqual(st1, st2, max_rmsd=0.1)

Check that two conformers (same atoms in the same order) are approximately equal by determining the RMSD. If they are not, or if the number of atoms differs or the SMILES patterns don't match, an AssertionError is raised. Ignores rotation and translation.

Parameters:

st1 (schrodinger.structure.Structure) - First structure
st2 (schrodinger.structure.Structure) - Second structure
max_rmsd (float) - Maximum RMSD for two structures to be considered "almost equal."

Returns: None