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Added missing test_oracle_solubility_eval #13

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93 changes: 93 additions & 0 deletions tests/test_rewards.py
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Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,7 @@
formula_eval,
functional_group_eval,
oracle_rxn_eval,
oracle_solubility_eval,
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product_eval,
rxn_eval,
str_eval,
Expand Down Expand Up @@ -273,6 +274,98 @@ def test_functional_group_eval(yhat: str, y: str, expected: float) -> None:
), f"Reason for failure: {metadata}"


@pytest.mark.parametrize(
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Copilot AI Jun 16, 2025

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[nitpick] This long list of parameter cases could be refactored into a helper or fixture to reduce duplication and make individual cases easier to manage.

Copilot uses AI. Check for mistakes.
("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
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[nitpick] There are two spaces before the numeric literal; consider normalizing whitespace to a single space for consistency.

Suggested change
'("groups", ["cis double bond", "hetero N basic H"], -4.693881511688232, "decrease")', # noqa: E501
'("groups", ["cis double bond", "hetero N basic H"], -4.693881511688232, "decrease")', # noqa: E501

Copilot uses AI. Check for mistakes.
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",
),
],
)
def test_oracle_solubility_eval(yhat: str, y: str, expected: float) -> None:
metadata: dict[str, JsonValue] = {}
result = oracle_solubility_eval(yhat, y, metadata=metadata)
assert result == expected, (
f"Given {yhat=} and {y=}, expected {expected} but got {result} with"
f" {metadata=}."
)
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@pytest.mark.parametrize(
("yhat", "y", "expected"),
[
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