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import numpy as np
import pytest
from chemprop.data import MoleculeDatapoint
SMI = "c1ccccc1"
@pytest.fixture(params=range(1, 3))
def targets(request):
return np.random.rand(request.param)
@pytest.fixture(params=[0.5, 0.9])
def features(request):
return np.where(np.random.rand(1024) > request.param, 1.0, 0.0)
@pytest.fixture
def features_with_nans(features):
idxs = np.random.choice(len(features), len(features) // 100, False)
features[idxs] = np.nan
return features
def test_num_tasks(targets):
d = MoleculeDatapoint.from_smi(SMI, y=targets)
assert d.t == targets.shape[0]
def test_addh(smi, targets):
d1 = MoleculeDatapoint.from_smi(smi, y=targets)
d2 = MoleculeDatapoint.from_smi(smi, y=targets, add_h=True)
assert d1.mol.GetNumAtoms() != d2.mol.GetNumAtoms()
def test_replace_token(smi, targets, features_with_nans):
if not np.isnan(features_with_nans).any():
pytest.skip("no `nan`s")
d = MoleculeDatapoint.from_smi(smi, y=targets, x_d=features_with_nans)
assert not np.isnan(d.x_d).any()
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