File size: 899 Bytes
83db774 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 | from __future__ import annotations
import pytest
pytest.importorskip("rdkit")
from pino.registry import AromaRegistry
def test_name_lookup_prefers_real_cas_over_smiles_pseudo_key(tmp_path):
registry = AromaRegistry(tmp_path / "registry.db")
try:
base = {
"name": "alpha-pinene",
"smiles": "CC1=CCC2CC1C2(C)C",
"molecular_weight": 136.24,
"unifac_groups": {},
"openpom_embedding": [],
"shape_3d_features": [],
}
registry.add({**base, "cas": "SMILES:CC1=CCC2CC1C2(C)C", "vapor_pressure_pa": 8.396})
registry.add({**base, "cas": "80-56-8", "vapor_pressure_pa": 633.281})
result = registry.get("alpha-pinene")
assert result is not None
assert result["cas"] == "80-56-8"
assert result["vapor_pressure_pa"] == 633.281
finally:
registry.close()
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