2017-03-16 10:44:35,428 - INFO - Flushed logfile: ./Work/OSM_QSAR.log 2017-03-16 10:44:35,428 - INFO - Logging to file: ./Work/OSM_QSAR.log 2017-03-16 10:44:35,428 - INFO - ############ OSM_QSAR 0.2 Start Classification ########### 2017-03-16 10:44:35,428 - INFO - Command Line: OSM_QSAR.py --classify tfdnn --dragon NormDragon.csv --depend ION_ACTIVITY --clean --train 0 --load OSMClassifier --epoch 999 --newlog 2017-03-16 10:44:35,429 - INFO - Loading data file: ./Work/OSMData.csv ... 2017-03-16 10:44:35,432 - INFO - Read 703 records from file ./Work/OSMData.csv 2017-03-16 10:44:35,432 - INFO - Loading EDragon QSAR file: ./Work/NormDragon.csv ... 2017-03-16 10:44:35,856 - INFO - Read 865 records from file ./Work/NormDragon.csv 2017-03-16 10:44:36,280 - INFO - Calculating QSAR fields, may take a few moments.... 2017-03-16 10:44:46,398 - INFO - TENSORFLOW - Loading Pre-Trained TENSORFLOW tf.contrib.learn DNNClassifier Directory: ./Work/tfdnn/00000999, epoch: 999 2017-03-16 10:44:46,756 - INFO - Training on 440 molecules 2017-03-16 10:44:46,756 - INFO - Testing (fitting) on 33 molecules 2017-03-16 10:44:46,756 - INFO - Begin Training TENSORFLOW tf.contrib.learn DNNClassifier Model 2017-03-16 10:44:46,757 - INFO - End Training TENSORFLOW tf.contrib.learn DNNClassifier Model 2017-03-16 10:44:46,757 - INFO - TENSORFLOW - Saving Trained TENSORFLOW tf.contrib.learn DNNClassifier Model in Directory: ./Work/tfdnn/00000999, epoch 999 2017-03-16 10:44:46,757 - WARNING - The model /epoch directory: ./Work/tfdnn/00000999 already exists. Cannot save model. 2017-03-16 10:44:48,121 - INFO - Training Compounds macro AUC: 0.987234 2017-03-16 10:44:48,121 - INFO - Training Compounds micro AUC: 0.996702 2017-03-16 10:44:48,122 - INFO - Training Compounds Class ACTIVE AUC: 0.983242 2017-03-16 10:44:48,122 - INFO - Training Compounds Class INACTIVE AUC: 0.985293 2017-03-16 10:44:48,122 - INFO - Training Compounds Class PARTIAL AUC: 0.993166 2017-03-16 10:44:48,122 - INFO - Dependent (Target) Variable: ION_ACTIVITY 2017-03-16 10:44:48,122 - INFO - Independent (Input) Variable(s): DRAGON 2017-03-16 10:44:48,123 - INFO - Training Epochs: 999 2017-03-16 10:44:48,123 - INFO - Test Compounds macro AUC: 0.655082 2017-03-16 10:44:48,123 - INFO - Test Compounds micro AUC: 0.755280 2017-03-16 10:44:48,123 - INFO - Test Class ACTIVE AUC: 0.555147 2017-03-16 10:44:48,123 - INFO - Test Class INACTIVE AUC: 0.642857 2017-03-16 10:44:48,123 - INFO - Test Class PARTIAL AUC: 0.767241 2017-03-16 10:44:48,123 - INFO - +++++++++++++++ Confusion matrix +++++++++++++++++++++++ 2017-03-16 10:44:48,123 - INFO - true/predict ACTIVE INACTIVE PARTIAL 2017-03-16 10:44:48,123 - INFO - ACTIVE 14 3 0 2017-03-16 10:44:48,124 - INFO - INACTIVE 7 5 0 2017-03-16 10:44:48,124 - INFO - PARTIAL 4 0 0 2017-03-16 10:44:48,124 - INFO - ID, Actual Class, Pred. Class, Prob. Rank, Prob. ACTIVE 2017-03-16 10:44:48,124 - INFO - =================================================================================== 2017-03-16 10:44:48,125 - INFO - OSM-S-201 INACTIVE ACTIVE 1.0 0.8433574 2017-03-16 10:44:48,125 - INFO - OSM-S-379 ACTIVE ACTIVE 2.0 0.8411727 2017-03-16 10:44:48,125 - INFO - OSM-S-204 PARTIAL ACTIVE 3.0 0.8405862 2017-03-16 10:44:48,125 - INFO - OSM-S-254 PARTIAL ACTIVE 4.0 0.8385245 2017-03-16 10:44:48,125 - INFO - OSM-S-389 ACTIVE ACTIVE 5.0 0.8322093 2017-03-16 10:44:48,126 - INFO - OSM-S-385 ACTIVE ACTIVE 6.0 0.8294129 2017-03-16 10:44:48,126 - INFO - OSM-S-175 ACTIVE ACTIVE 7.0 0.8229346 2017-03-16 10:44:48,126 - INFO - OSM-S-386 INACTIVE ACTIVE 8.0 0.8178836 2017-03-16 10:44:48,126 - INFO - OSM-S-373 INACTIVE ACTIVE 9.0 0.8050210 2017-03-16 10:44:48,126 - INFO - OSM-S-390 ACTIVE ACTIVE 10.0 0.8022318 2017-03-16 10:44:48,126 - INFO - OSM-S-374 INACTIVE ACTIVE 11.0 0.7912886 2017-03-16 10:44:48,126 - INFO - OSM-S-378 ACTIVE ACTIVE 12.0 0.7888903 2017-03-16 10:44:48,126 - INFO - OSM-S-218 ACTIVE ACTIVE 13.0 0.7535334 2017-03-16 10:44:48,126 - INFO - OSM-S-383 ACTIVE ACTIVE 14.0 0.7446808 2017-03-16 10:44:48,126 - INFO - OSM-S-353 ACTIVE ACTIVE 15.0 0.7380449 2017-03-16 10:44:48,126 - INFO - OSM-S-368 PARTIAL ACTIVE 16.0 0.7318621 2017-03-16 10:44:48,127 - INFO - OSM-S-376 ACTIVE ACTIVE 17.0 0.7238611 2017-03-16 10:44:48,127 - INFO - OSM-S-372 INACTIVE ACTIVE 18.0 0.7137222 2017-03-16 10:44:48,127 - INFO - OSM-S-279 ACTIVE ACTIVE 19.0 0.7080728 2017-03-16 10:44:48,127 - INFO - OSM-S-384 ACTIVE ACTIVE 20.0 0.7052185 2017-03-16 10:44:48,127 - INFO - OSM-S-364 INACTIVE ACTIVE 21.0 0.6999091 2017-03-16 10:44:48,127 - INFO - OSM-S-366 INACTIVE ACTIVE 22.0 0.6803888 2017-03-16 10:44:48,127 - INFO - OSM-S-369 ACTIVE ACTIVE 23.0 0.6508155 2017-03-16 10:44:48,127 - INFO - OSM-S-278 PARTIAL ACTIVE 24.0 0.6024891 2017-03-16 10:44:48,127 - INFO - OSM-S-272 ACTIVE ACTIVE 25.0 0.5539592 2017-03-16 10:44:48,127 - INFO - OSM-S-382 INACTIVE INACTIVE 26.0 0.4362935 2017-03-16 10:44:48,127 - INFO - OSM-S-293 ACTIVE INACTIVE 27.0 0.3123933 2017-03-16 10:44:48,128 - INFO - OSM-S-363 INACTIVE INACTIVE 28.0 0.2710322 2017-03-16 10:44:48,128 - INFO - OSM-S-371 ACTIVE INACTIVE 29.0 0.2375000 2017-03-16 10:44:48,128 - INFO - OSM-S-370 ACTIVE INACTIVE 30.0 0.2266967 2017-03-16 10:44:48,128 - INFO - OSM-S-375 INACTIVE INACTIVE 31.0 0.1168324 2017-03-16 10:44:48,128 - INFO - OSM-S-387 INACTIVE INACTIVE 32.0 0.0085145 2017-03-16 10:44:48,128 - INFO - OSM-S-388 INACTIVE INACTIVE 33.0 0.0055928 2017-03-16 10:44:48,154 - INFO - Command Line: OSM_QSAR.py --classify tfdnn --dragon NormDragon.csv --depend ION_ACTIVITY --clean --train 0 --load OSMClassifier --epoch 999 --newlog 2017-03-16 10:44:48,154 - INFO - Elapsed seconds CPU time 15.370441 (all processors, assumes no GPU). 2017-03-16 10:44:48,154 - INFO - ############ OSM_QSAR 0.2 End Classification ###########