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hackathon / tests /fixtures /bbbp_sample.csv

feat(models): BBB classifier with predict_with_proba uncertainty

3cc6a7d 6 months ago

189 Bytes

	num,name,p_np,smiles
	1,Propanol,1,CCCO
	2,Benzene,1,c1ccccc1
	3,Aspirin,1,CC(=O)OC1=CC=CC=C1C(=O)O
	4,InvalidMol,0,this_is_not_a_smiles
	5,Caffeine,0,CN1C=NC2=C1C(=O)N(C(=O)N2C)C
	6,EmptyMol,0,