def test_scissors_tanimotos(self):
"""Test default Tanimoto approximation."""
basis = np.random.randint(self.n_mols, size=200)
bb_ip = self.data['ab_overlap'][basis][:, basis]
lb_ip = self.data['ab_overlap'][:, basis]
s = SCISSORS(bb_ip)
tanimotos = s.get_tanimotos(lb_ip, max_dim=100)
assert_scissors(tanimotos, self.data['tanimotos'])
def test_scissors_tanimotos_with_overlaps(self):
"""
Test Tanimoto approximation using precalculated self-overlap
values.
"""
basis = np.random.randint(self.n_mols, size=200)
bb_ip = self.data['ab_overlap'][basis][:, basis]
lb_ip = self.data['ab_overlap'][:, basis]
s = SCISSORS(bb_ip)
tanimotos = s.get_tanimotos(lb_ip, self_overlap=self.data['a_overlap'],
max_dim=100)
assert_scissors(tanimotos, self.data['tanimotos'])
def test_parsimonious_scissors_tanimotos(self):
"""
Test default Tanimoto approximation using parsimonious overlap
values.
"""
basis = np.random.randint(self.n_mols, size=200)
bb_ip = self.data['tanimotos'][basis][:, basis]
bb_ip = SCISSORS.get_inner_products_from_tanimotos(bb_ip)
lb_ip = self.data['tanimotos'][:, basis]
lb_ip = SCISSORS.get_inner_products_from_tanimotos(lb_ip)
s = SCISSORS(bb_ip)
tanimotos = s.get_tanimotos(lb_ip, max_dim=100)
assert_scissors(tanimotos, self.data['tanimotos'])
def test_parsimonious_scissors_tanimotos_with_overlaps(self):
"""
Test Tanimoto approximation using parsimonious overlap values and
precalculated self-overlap values.
"""
basis = np.random.randint(self.n_mols, size=200)
bb_ip = self.data['tanimotos'][basis][:, basis]
bb_ip = SCISSORS.get_inner_products_from_tanimotos(bb_ip)
lb_ip = self.data['tanimotos'][:, basis]
lb_ip = SCISSORS.get_inner_products_from_tanimotos(lb_ip)
s = SCISSORS(bb_ip)
tanimotos = s.get_tanimotos(lb_ip, self_overlap=np.ones(lb_ip.shape[0],
dtype=float),
max_dim=100)
assert_scissors(tanimotos, self.data['tanimotos'])
