Fix test_smoke_molecule_pgd and test_standard_pgd regressions#54
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Fix test_smoke_molecule_pgd and test_standard_pgd regressions#54
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- Restore 20-molecule SMILES lists and subsample_size=8 in test_molecule_metrics.py. The camera-ready commit (#48) shrunk these to 10 molecules with subsample_size=4, which is too small for StratifiedKFold(n_splits=4). - Use np.isclose(rtol=1e-3) instead of exact equality in test_standard_pgd. The shared TabPFN classifier instance in StandardPGD causes minor float divergence (~1e-5) compared to fresh per-descriptor instances. Made-with: Cursor
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Restore 20-molecule SMILES lists and subsample_size=8 in test_molecule_metrics.py. The camera-ready commit (Camera ready #48) shrunk these to 10 molecules with subsample_size=4, which is too small for StratifiedKFold(n_splits=4).
Use np.isclose(rtol=1e-3) instead of exact equality in test_standard_pgd. The shared TabPFN classifier instance in StandardPGD causes minor float divergence (~1e-5) compared to fresh per-descriptor instances.