def test_max_pair_distance_pairs():
"""Test that max pair distance pairs are computed properly."""
from rdkit import Chem
# Carbon
mol = Chem.MolFromSmiles('C')
# Test distance 1
pair_edges = max_pair_distance_pairs(mol, 1)
assert pair_edges.shape == (2, 1)
assert np.all(pair_edges.flatten() == np.array([0, 0]))
# Test distance 2
pair_edges = max_pair_distance_pairs(mol, 2)
assert pair_edges.shape == (2, 1)
assert np.all(pair_edges.flatten() == np.array([0, 0]))
# Test alkane
mol = Chem.MolFromSmiles('CCC')
# Test distance 1
pair_edges = max_pair_distance_pairs(mol, 1)
# 3 self connections and 2 bonds which are both counted twice because of
# symmetry for 7 total
assert pair_edges.shape == (2, 7)
# Test distance 2
pair_edges = max_pair_distance_pairs(mol, 2)
# Everything is connected at this distance
assert pair_edges.shape == (2, 9)
def test_max_pair_distance_infinity():
"""Test that max pair distance pairs are computed properly with infinity distance."""
from rdkit import Chem
# Test alkane
mol = Chem.MolFromSmiles('CCC')
# Test distance infinity
pair_edges = max_pair_distance_pairs(mol, None)
# Everything is connected at this distance
assert pair_edges.shape == (2, 9)
# Test pentane
mol = Chem.MolFromSmiles('CCCCC')
# Test distance infinity
pair_edges = max_pair_distance_pairs(mol, None)
# Everything is connected at this distance
assert pair_edges.shape == (2, 25)