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TP_predict/TP_prediction/output/reaction_prediction_TEST_top_2.tsv
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reaction_prediction_TEST_top_2.tsv
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/// Pathway name: Diclofenac, Pathway id: https://envipath.org/package/de0cdca1-c3ff-44ed-8ffd-f29c269bfa55/pathway/9c732f7c-020a-42fe-9bf5-539bd15d7142
substrate_name product_name substrate_SMILES product_SMILES rules EC_numbers generation combined_probability probability
TP_Diclofenac_1 Diclofenac C1=CC(=C(C(=C1)Cl)N)Cl C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl bt0374 1.14.12.22 1 0.6 0.6
TP_Diclofenac_2 Diclofenac C1=CC(=C(C(=C1)CC(=O)O)O)O C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl bt0374 1.14.12.22 1 0.6 0.6
/// Pathway name: Atrazine, Pathway id: https://envipath.org/package/de0cdca1-c3ff-44ed-8ffd-f29c269bfa55/pathway/8d3f1fbb-98f3-4084-9ef3-59c16e514322
substrate_name product_name substrate_SMILES product_SMILES rules EC_numbers generation combined_probability probability
TP_Atrazine_1 Atrazine CC(=O)C CCNC1=NC(=NC(=N1)NC(C)C)Cl bt0339 1 0.4 0.4
TP_Atrazine_2 Atrazine CC(C)NC1=NC(=NC(=N1)Cl)N CCNC1=NC(=NC(=N1)NC(C)C)Cl bt0339 1 0.4 0.4
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