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50 lines
1.6 KiB
Python
50 lines
1.6 KiB
Python
import os
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from importlib import resources
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import pytest
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import click
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import openfe
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from openfecli.parameters.molecules import load_molecules
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from openfe import SmallMoleculeComponent
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def test_get_dir_molecules_sdf():
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with resources.files("openfe.tests.data.serialization") as dir_path:
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# Note: the template doesn't include a valid version, but it loads
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# anyway. In the future, we may need to create a temporary file with
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# template substitutions done, but that seemed like overkill now.
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mols = load_molecules(dir_path)
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assert len(mols) == 1
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assert mols[0].smiles == "CC"
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assert mols[0].name == "ethane"
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def test_load_molecules_sdf_file():
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files = resources.files('openfe.tests.data')
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ref = files / "benzene_modifications.sdf"
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with resources.as_file(ref) as path:
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mols = load_molecules(path)
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assert len(mols) == 7
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def test_get_dir_molecules_mol2():
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with resources.files("openfe.tests.data.lomap_basic") as dir_path:
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# Note: the template doesn't include a valid version, but it loads
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# anyway. In the future, we may need to create a temporary file with
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# template substitutions done, but that seemed like overkill now.
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mols = load_molecules(dir_path)
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assert len(mols) == 8
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all_smiles = {mol.smiles for mol in mols}
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all_names = {mol.name for mol in mols}
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assert "Cc1cc(C)c2cc(C)ccc2c1" in all_smiles
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assert "*****" in all_names
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def test_get_molecule_error():
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with pytest.raises(ValueError, match="Unable to find"):
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load_molecules("foobar")
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