diff --git a/Classifier/NPC_ensemble.py b/Classifier/NPC_ensemble.py index 8d4fe9a..f738f34 100644 --- a/Classifier/NPC_ensemble.py +++ b/Classifier/NPC_ensemble.py @@ -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 == []: diff --git a/test/test.tsv b/test/test.tsv index eb01cce..22565f3 100644 --- a/test/test.tsv +++ b/test/test.tsv @@ -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 +