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Running
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Zero
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from typing import TYPE_CHECKING
from unittest.mock import patch
import httpx
import pytest
from ether0.rewards import oracle_solubility_eval
from pydantic import JsonValue
if TYPE_CHECKING:
from fastapi.testclient import TestClient
@pytest.mark.parametrize(
("yhat", "y", "expected"),
[
pytest.param(
"c1c(O)nc2ccc(CN)cc2c1OC1CCCC1",
'("scaffold", "c1ccc2c(OC3CCCC3)ccnc2c1", -3.844724178314209, "increase")',
1.0,
id="match-scaffold",
),
pytest.param(
"Oc1c(O)nc2ccc(C[NH3])cc2c1OC1CCCC1O",
'("scaffold", "c1ccc2c(OC3CCCC3)ccnc2c1", -3.844724178314209, "decrease")',
0.0,
id="match-scaffold-bad-solubility",
),
pytest.param(
"CCCCCC=CCCCN(C)CCC",
'("groups", ["cis double bond", "hetero N basic H"], -4.693881511688232, "decrease")', # noqa: E501
1.0,
id="match-groups",
),
pytest.param(
"CCCCCCCCCCN(C)N[NH]CNCC",
'("groups", ["cis double bond", "hetero N basic H"], -1.9085578918457031, "decrease")', # noqa: E501
0.0,
id="match-groups-bad-groups",
),
pytest.param(
"CCCCN(CCCC)C(=O)C1c2ccccc2Oc2ccccc21",
'("tanimoto", "CCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21", -5.273194313049316, "decrease")',
1.0,
id="match-tanimoto",
),
pytest.param(
"CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(CCCC)C(=O)C1c2ccccc2Oc2ccccc21",
'("tanimoto", "CCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21", -5.273194313049316, "decrease")',
0.0,
id="match-tanimoto-too-far",
),
pytest.param(
"CCCCCCCCCCCCCCCCCCCCCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21",
'("tanimoto", "CCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21", -7.45, "decrease")',
0.0,
id="match-tanimoto-hacked-dist",
),
pytest.param(
"CN(C)C(=O)C1c2ccccc2Oc2ccccc21",
'("tanimoto", "CCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21", -4.273194313049316, "decrease")',
0.0,
id="match-tanimoto-bad-solubility",
),
pytest.param(
"CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC",
'("tanimoto", "CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1", -4.273194313049316, "decrease")', # noqa: E501
0.0,
id="match-tanimoto-bad-structure",
),
pytest.param(
"C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O",
'("groups", ["secondary alcohol", "primary alcohol", "hydroxylated heteroatom substituted glycosidic ring"], -5.921097755432129, "increase")', # noqa: E501
1.0,
id="problematic-groups",
),
pytest.param(
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1-c1ccc(C#CCCCC(=O)NO)o1",
'("tanimoto", "CCCC", -6.25, "increase")',
0.0,
id="identical-increase",
),
pytest.param(
"COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1-c1ccc(C#CCCCC(=O)NO)o1",
'("tanimoto", "CCCC", -7.25, "decrease")',
0.0,
id="identical-decrease",
),
pytest.param(
"OOCCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21",
'("tanimoto", "OCCCN(CCC)C(=O)C1c2ccccc2Oc2ccccc21", -5.273194313049316, "decrease")', # noqa: E501
0.0,
id="unreasonable-molecule-failure",
),
pytest.param(
"CC(C)(C)Cc1nc(Br)c(S(C)(=O)=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1",
"('scaffold', 'c1ccc(-c2nn[nH]n2)c(-c2ccc(Cn3ccnc3)cc2)c1', '-7.790801048278809', 'decrease')", # noqa: E501
0.0,
id="eval-has-str-value",
),
],
)
def test_oracle_solubility_eval(
test_client: "TestClient", yhat: str, y: str, expected: float
) -> None:
expl: dict[str, JsonValue] = {}
with patch.object(httpx, "post", test_client.post):
result = oracle_solubility_eval(yhat, y, metadata=expl)
assert result == expected, f"Expected {expected}, got {result}. Explanation: {expl}"
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