示例#1
0
    def no_test_buildModel(self):
        MLMethod_class2 = {'MLMethod': 'CvSVM', 'CM': [[97.0, 3.0], [2.0, 48.0]], 'R2': None, 'RMSE': None, 'CA': 0.96666666666666679, 'MCC': 0.92547622274112473, 'StabilityValue': 0.046666666666666655, 'foldStat': {'CA': [0.93333333333333335, 0.80000000000000004, 1.0, 1.0, 1.0, 0.93333333333333335, 1.0, 1.0, 1.0, 1.0], 'MCC': [0.92547622274112473, 0.57735026918962573, 1.0, 1.0, 1.0, 0.82915619758884995, 1.0, 1.0, 1.0, 1.0], 'R2': None, 'CM': [[[97.0, 3.0], [2.0, 48.0]], [[8.0, 1.0], [2.0, 4.0]], [[9.0, 0.0], [0.0, 6.0]], [[13.0, 0.0], [0.0, 2.0]], [[8.0, 0.0], [0.0, 7.0]], [[11.0, 1.0], [0.0, 3.0]], [[12.0, 0.0], [0.0, 3.0]], [[8.0, 0.0], [0.0, 7.0]], [[8.0, 0.0], [0.0, 7.0]], [[10.0, 0.0], [0.0, 5.0]]], 'RMSE': None}}
        MLMethod_class3 = {'MLMethod': 'CvSVM', 'CM': [[50.0, 0.0, 0.0], [0.0, 47.0, 3.0], [0.0, 1.0, 49.0]], 'R2': None, 'RMSE': None, 'CA': 0.97333333333333338, 'MCC': None, 'StabilityValue': 0.037333333333333309, 'foldStat': {'CA': [0.93333333333333335, 0.8666666666666667, 1.0, 1.0, 1.0, 0.93333333333333335, 1.0, 1.0, 1.0, 1.0], 'MCC': [None, None, None, None, None, None, None, None, None, None], 'R2': None, 'CM': [[[50.0, 0.0, 0.0], [0.0, 47.0, 3.0], [0.0, 1.0, 49.0]], [[5.0, 0.0, 0.0], [0.0, 3.0, 1.0], [0.0, 1.0, 5.0]], [[8.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 6.0]], [[4.0, 0.0, 0.0], [0.0, 9.0, 0.0], [0.0, 0.0, 2.0]], [[3.0, 0.0, 0.0], [0.0, 5.0, 0.0], [0.0, 0.0, 7.0]], [[4.0, 0.0, 0.0], [0.0, 7.0, 1.0], [0.0, 0.0, 3.0]], [[5.0, 0.0, 0.0], [0.0, 7.0, 0.0], [0.0, 0.0, 3.0]], [[3.0, 0.0, 0.0], [0.0, 5.0, 0.0], [0.0, 0.0, 7.0]], [[6.0, 0.0, 0.0], [0.0, 2.0, 0.0], [0.0, 0.0, 7.0]], [[5.0, 0.0, 0.0], [0.0, 5.0, 0.0], [0.0, 0.0, 5.0]]], 'RMSE': None}}
        MLMethod_Reg = {'MLMethod': 'CvRF', 'CM': None, 'R2': 0.036567993086957351, 'RMSE': 2.8884978878846694, 'CA': None, 'MCC': None, 'StabilityValue': 0.064821300064324711, 'foldStat': {'CA': None, 'MCC': None, 'R2': [-0.17731151201284168, -0.030991494786439144, -0.10756460102123766, 0.09011143846891867, -0.0029682405538629109, -0.013435898143151492, 0.096954338029730969, 0.010798998435165963, 0.065595415729422291, 0.052481063462476385], 'CM': None, 'RMSE': [2.7150004242356105, 2.7089905793633657, 2.2254874332161116, 3.0945625702089345, 2.9440067374033778, 3.0746415805128628, 3.0800896886373059, 2.9845306949272428, 2.8721475648522383, 3.0709977682061966]}}
        
        model = AutoQSAR.buildModel(self.trainClass2, MLMethod_class2)
        print model

        model = AutoQSAR.buildModel(self.trainClass3, MLMethod_class3)
        print model

        model = AutoQSAR.buildModel(self.trainReg, MLMethod_Reg)
        print model