Fix coordinator worker integration
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@@ -6,7 +6,11 @@ from rdkit import Chem, DataStructs
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from scimesh.chemistry.dataset import DatasetStats, find_molecule_by_id, iter_valid_molecules
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from scimesh.chemistry.fingerprints import fingerprint
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from scimesh.workloads.similarity_search import SimilarityMatch, search_similar
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from scimesh.workloads.similarity_search import (
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SimilarityMatch,
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search_similar,
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write_search_results,
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)
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def test_search_matches_full_sorting_and_skips_query_and_invalid(
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@@ -56,3 +60,9 @@ def test_search_can_rank_and_filter_least_similar_molecules(
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assert result.matches == sorted(
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result.matches, key=lambda match: match.sort_key("less")
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)
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def test_search_writer_creates_missing_output_directory(tmp_path: Path) -> None:
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output = tmp_path / "nested" / "results.csv"
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write_search_results(output, [])
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assert output.read_text(encoding="utf-8").startswith("rank,chembl_id")
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