def test_substructs_same_center_diff_atoms_nonequal(self):
from e3fp.fingerprint.structs import Substruct
from e3fp.conformer.util import mol_from_sdf
mol = mol_from_sdf(PLANAR_SDF_FILE)
atoms = list(mol.GetAtoms())
substruct1 = Substruct(atoms[0], atoms[1:])
substruct2 = Substruct(atoms[0], atoms[2:])
self.assertNotEqual(substruct1, substruct2)
def test_equal_shells_hash_to_same_value(self):
from e3fp.fingerprint.structs import Substruct
from e3fp.conformer.util import mol_from_sdf
mol = mol_from_sdf(PLANAR_SDF_FILE)
atoms = list(mol.GetAtoms())
center_atom = atoms[0]
substruct1 = Substruct(center_atom, atoms[1:])
substruct2 = Substruct(center_atom, atoms[1:])
self.assertEqual(hash(substruct1), hash(substruct2))
def test_substructs_same_center_same_atoms_equal(self):
from e3fp.fingerprint.structs import Substruct
from e3fp.conformer.util import mol_from_sdf
mol = mol_from_sdf(PLANAR_SDF_FILE)
atoms = list(mol.GetAtoms())
center_atom = atoms[0]
substruct1 = Substruct(center_atom, atoms)
substruct2 = Substruct(center_atom, atoms)
self.assertEqual(substruct1, substruct2)
def test_center_atom_auto_added_to_atoms(self):
from e3fp.fingerprint.structs import Substruct
from e3fp.conformer.util import mol_from_sdf
mol = mol_from_sdf(PLANAR_SDF_FILE)
atoms = list(mol.GetAtoms())
center_atom = atoms[0]
substruct = Substruct(center_atom, atoms[1:])
self.assertIn(center_atom.GetIdx(), substruct.atoms)
def test_substruct_creation_from_shell(self):
from e3fp.fingerprint.structs import Shell, Substruct
from e3fp.conformer.util import mol_from_sdf
mol = mol_from_sdf(PLANAR_SDF_FILE)
atoms = list(mol.GetAtoms())
shell = Shell(atoms[0], atoms[1:])
substruct = Substruct.from_shell(shell)
self.assertEqual(shell.substruct, substruct)
def test_shell_creation_from_substruct_without_center_fails(self):
from e3fp.fingerprint.structs import Shell, Substruct, FormatError
from e3fp.conformer.util import mol_from_sdf
mol = mol_from_sdf(PLANAR_SDF_FILE)
atoms = list(mol.GetAtoms())
substruct = Substruct(None, atoms[:2])
with self.assertRaises(FormatError):
Shell.from_substruct(substruct)
def test_error_when_atoms_has_non_atom(self):
from e3fp.fingerprint.structs import Substruct
atoms = [None]
with self.assertRaises(TypeError):
Substruct(atoms=atoms)
def test_error_when_center_not_atom(self):
from e3fp.fingerprint.structs import Substruct
with self.assertRaises(TypeError):
Substruct("foo")