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Update NPC_ensemble.py #36

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1bb61d4
Update NPC_ensemble.py
ChungmaruQ Mar 2, 2021
3c61dd2
Update test.tsv
ChungmaruQ Mar 14, 2021
d3d8a55
Update test.tsv
ChungmaruQ Mar 15, 2021
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4 changes: 2 additions & 2 deletions Classifier/NPC_ensemble.py
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Original file line number Diff line number Diff line change
Expand Up @@ -81,8 +81,8 @@ def classifier(smiles):
pred_super = model_super.predict(fp)[0]
pred_path = model_pathway.predict(fp)[0]

n_class = list(np.where(pred_class>=0.1)[0])
n_super = list(np.where(pred_super>=0.3)[0])
n_class = list(np.where(pred_class>=0.5)[0])
n_super = list(np.where(pred_super>=0.5)[0])
n_path = list(np.where(pred_path>=0.5)[0])

if n_path == []:
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2 changes: 2 additions & 0 deletions test/test.tsv
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Original file line number Diff line number Diff line change
Expand Up @@ -12,3 +12,5 @@ CO[C@@H]1[C@@H](CO)O[C@H](Oc2cc(C)cc(Oc3cc(C)cc(O)c3)c2)[C@H](O)[C@H]1O, Polyket
C1=CC(=C(C(=C1OC2=CC(=C(C=C2Br)Br)Br)Br)Br)Br, Shikimates and Phenylpropanoids, Diphenyl ethers (DPEs), Marine-bacterial DPEs
C1=CC2=C(C(=C(C3=C2C4=C(O3)C(=C(C=C41)Br)O)O)O)CC5=CC(=C(C(=C5)Br)O)O, Shikimates and Phenylpropanoids, Phenanthrenoids, Phenanthrenes
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)C(=O)O)O, Polyketides, Aromatic polyketides, Benzophenones
CC1CC2OC(=O)C3=CCCC(C1(C)CCC1=CC(=O)OC1)C32C, Terpenoids, Diterpenoids, Colensane and Clerodane diterpenoids