def test_cli_multiple_smiles(
mocker,
add_cli_arguments,
tmpdir,
shared_datadir,
capsys,
create_dummy_smiles_source,
):
finder_patch = mocker.patch(
"aizynthfinder.interfaces.aizynthcli.AiZynthFinder")
finder_patch.return_value.extract_statistics.return_value = {
"a": 1,
"b": 2,
"is_solved": True,
}
finder_patch.return_value.tree_search.return_value = 1.5
pd_patch = mocker.patch(
"aizynthfinder.interfaces.aizynthcli.pd.DataFrame.from_dict")
smiles_input = create_dummy_smiles_source("txt")
output_name = str(tmpdir / "data.hdf5")
add_cli_arguments(
f"--smiles {smiles_input} --config config_local.yml --output {output_name}"
)
cli_main()
finder_patch.assert_called_with(configfile="config_local.yml")
pd_patch.assert_called_once()
output = capsys.readouterr()
assert output.out.count("Done with") == 4
assert f"Output saved to {output_name}" in output.out
def test_cli_single_smiles(mocker, add_cli_arguments, tmpdir, capsys):
finder_patch = mocker.patch("aizynthfinder.interfaces.aizynthcli.AiZynthFinder")
finder_patch.return_value.extract_statistics.return_value = {"a": 1, "b": 2}
json_patch = mocker.patch("aizynthfinder.interfaces.aizynthcli.json.dump")
output_name = str(tmpdir / "trees.json")
add_cli_arguments("--smiles COO --config config_local.yml --output " + output_name)
cli_main()
finder_patch.assert_called_with(configfile="config_local.yml")
json_patch.assert_called_once()
output = capsys.readouterr()
assert f"Trees saved to {output_name}" in output.out
assert "Scores for best routes" in output.out
assert "a: 1" in output.out
assert "b: 2" in output.out