diff --git a/Compared_ML_algorithms/Decision_tree_NCI-60.py b/Compared_ML_algorithms/Decision_tree_NCI-60.py index cc893af..c2b3236 100644 --- a/Compared_ML_algorithms/Decision_tree_NCI-60.py +++ b/Compared_ML_algorithms/Decision_tree_NCI-60.py @@ -13,7 +13,6 @@ import matplotlib.pyplot as plt from imblearn.over_sampling import SMOTE from sklearn.model_selection import train_test_split -from sklearn.preprocessing import StandardScaler from sklearn.tree import DecisionTreeClassifier from sklearn.metrics import classification_report, matthews_corrcoef from sklearn.metrics import f1_score, accuracy_score, precision_score, recall_score, roc_auc_score, roc_curve @@ -127,7 +126,7 @@ def smiles_to_onehot(smiles, character_maximum, dist_char): smiles_to_onehot, character_maximum=largest_smiles_len, dist_char=dist_char ) -#SMOTE oversampling, train_test_split and normalization +#SMOTE oversampling, train-test split X = df[['dist_char_ohe','Activity']] X.columns = ['feature_N' + str(i + 1) for i in range(X.shape[1])] x = X['feature_N1'].explode().to_frame() @@ -146,14 +145,6 @@ def smiles_to_onehot(smiles, character_maximum, dist_char): X_over, y_over = smote.fit_resample(X1, y1) X_train2, X_test2, Y_train2, Y_test2 = train_test_split(X_over, y_over, random_state=42) -#Normalization -scaler = StandardScaler() -scaler.fit(X_train2) -X_train2 = scaler.transform(X_train2) -scaler.fit(X_test2) -X_test2 = scaler.transform(X_test2) - - #Implementing Decision Tree algorithm dt = DecisionTreeClassifier(criterion='entropy', max_depth=20, min_samples_leaf=5,random_state=42)