diff options
| author | Christoph Helma <helma@in-silico.ch> | 2021-02-10 19:14:47 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2021-02-10 19:14:47 +0100 |
| commit | 3bfc5bfb57e8f130b1b3d9a90fc34744278ef6b5 (patch) | |
| tree | 2641524a1496a2746f36b20684a947e956713416 /pyrrolizidine-alkaloids | |
| parent | 771a2381ae0fd5e352f23d7223baeb26e8bb4e02 (diff) | |
new confusion matrix locations, PA prediction figures, pandoc-placetable removed, shell.nix updated, PA scripts updated, jupyter notebooks updated
Diffstat (limited to 'pyrrolizidine-alkaloids')
4 files changed, 2174 insertions, 623 deletions
diff --git a/pyrrolizidine-alkaloids/cdk/tensorflow/prediction-v5-ext-Padel-2D.ipynb b/pyrrolizidine-alkaloids/cdk/tensorflow/prediction-v5-ext-Padel-2D.ipynb new file mode 100644 index 0000000..996ed27 --- /dev/null +++ b/pyrrolizidine-alkaloids/cdk/tensorflow/prediction-v5-ext-Padel-2D.ipynb @@ -0,0 +1,1088 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Using TensorFlow backend.\n" + ] + } + ], + "source": [ + "from keras import optimizers, regularizers\n", + "from keras.layers import Dense, Dropout, Input\n", + "from keras.models import Model, Sequential\n", + "from random import shuffle\n", + "from scipy import interp\n", + "from sklearn.linear_model import LogisticRegression\n", + "from scipy.stats.mstats import gmean\n", + "from sklearn.ensemble import RandomForestClassifier\n", + "from sklearn.metrics import roc_curve, auc\n", + "from sklearn.model_selection import StratifiedKFold, train_test_split\n", + "from sklearn.preprocessing import QuantileTransformer\n", + "import contextlib\n", + "import glob\n", + "import gzip\n", + "import h5py\n", + "import keras\n", + "import numpy as np\n", + "import os\n", + "import pandas as pd\n", + "import pylab as plt\n", + "import random\n", + "import scipy\n", + "import sklearn\n", + "import tensorflow as tf\n", + "from sklearn.ensemble import RandomForestClassifier\n", + "from sklearn.datasets import make_classification\n", + "from sklearn.svm import SVC\n", + "\n", + "\n", + "\n", + "random_state = np.random.RandomState(0)\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": true + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "X_f_ext = '/home/drewe/notebooks/genotox/mutagenicity-fingerprints.csv'\n", + "\n", + "X = pd.read_csv(X_f_ext,sep=',')\n", + "X['Mutagenicity_bin'] = np.int32(X['Mutagenicity'] == 'mutagenic')\n", + "del X['Mutagenicity']\n", + "\n", + "X_f_ext = '/home/drewe/notebooks/genotox/mutagenicity-mod-2.csv'\n", + "\n", + "X_ext = pd.read_csv(X_f_ext,sep=';')\n", + "\n", + "\n", + "X = pd.merge(X[['Canonical SMILES','Mutagenicity_bin']], X_ext, left_on='Canonical SMILES', right_on='Name')\n", + "y = X['Mutagenicity_bin'].values\n", + "del X['Mutagenicity_bin']\n", + "del X['Name']\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "(8083, 1173)\n", + "(8083,)\n", + "(602, 1173)\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/fast_data/drewe/software/envs/tf_gpu/lib/python3.6/site-packages/IPython/core/interactiveshell.py:3020: DtypeWarning: Columns (517,531,534,542,545,547,573,576,599,601,604,607,620,627,629,636,650,653,661,664,666,692,695,718,720,723,726,739,746,748,755,769,772,780,783,785,805,811,814,819,837,845,901,1005) have mixed types. Specify dtype option on import or set low_memory=False.\n", + " interactivity=interactivity, compiler=compiler, result=result)\n" + ] + } + ], + "source": [ + "\n", + "\n", + "'''\n", + "X_f_ext = '/home/drewe/notebooks/genotox/mutagenicity-mod-2.csv'\n", + "X = pd.read_csv(X_f_ext,sep=',')\n", + "\n", + "y = np.int32(X['Mutagenicity'] == 'mutagenic')\n", + "del X['Mutagenicity']\n", + "\n", + "'''\n", + "\n", + "x_pad = pd.read_csv('/home/drewe/notebooks/genotox/PA_Padel_2D_m2.csv', sep=';', decimal=',')\n", + "selected_cols = list(set(x_pad.columns.tolist()).intersection(set(X.columns.tolist())))\n", + "X = np.float64(X[selected_cols].values)\n", + "x_pad = np.float64(x_pad[selected_cols].values)\n", + "print(X.shape)\n", + "print(y.shape)\n", + "print(x_pad.shape)\n", + "\n", + "names = pd.read_csv('/home/drewe/notebooks/genotox/PA_Padel_2D_m2.csv', sep=';')['Name'].values\n", + "#X_norm = QuantileTransformer(output_distribution='uniform').fit_transform(X.values.T).T\n", + "\n", + "\n", + "#X = pd.merge(X_ext,X[['Canonical SMILES','Mutagenicity_bin']], right_on='Canonical SMILES', left_on='Name')\n", + "#X = np.float64(X.values[:,1:])" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": { + "scrolled": true + }, + "outputs": [], + "source": [ + "\n", + "\n", + "trnsf = sklearn.preprocessing.QuantileTransformer( output_distribution='uniform')\n", + "trnsf.fit(X)\n", + "\n", + "X = trnsf.transform(X)\n", + "x_pad = trnsf.transform(x_pad)\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + ">>\n", + ".\n", + ">>\n", + ".\n", + ">>\n", + ".\n", + ">>\n", + ".\n", + ">>\n", + ".\n" + ] + } + ], + "source": [ + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "for mod in range(5):\n", + " print('>>')\n", + " curr_try = 0\n", + " while curr_try <10:\n", + " print('.')\n", + "\n", + " model = Sequential()\n", + " model.add(Dense(64, input_dim=X.shape[1], activation='relu'))\n", + " model.add(Dense(64, activation='relu'))\n", + " model.add(Dense(64, activation='relu'))\n", + " model.add(Dense(64, activation='relu'))\n", + " model.add(Dense(1, activation='sigmoid'))\n", + " # Compile model\n", + " opt = keras.optimizers.Adam(epsilon=None, amsgrad=True)\n", + " model.compile(loss='binary_crossentropy', optimizer=opt, metrics=['accuracy'])\n", + "\n", + " # Fit the model\n", + " history = model.fit(X, y, epochs=50, batch_size=64, verbose=0)\n", + " if history.history['acc'][-1] > 0.53:\n", + " break\n", + " else:\n", + " curr_try += 1\n", + "\n", + " # Fit the model\n", + " probas_ = model.predict(x_pad)\n", + " prbs.append(probas_)\n", + "# Average the predictions\n", + "probas_ = np.mean(np.hstack(prbs), axis=1)\n", + "results = probas_\n", + "\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.nn.v5-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + ">>\n", + ".\n", + "Epoch 1/50\n", + "8083/8083 [==============================] - 0s 59us/step - loss: 0.4486 - acc: 0.7936\n", + "Epoch 2/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4490 - acc: 0.7949\n", + "Epoch 3/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4472 - acc: 0.7967\n", + "Epoch 4/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4461 - acc: 0.7982\n", + "Epoch 5/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4455 - acc: 0.7977\n", + "Epoch 6/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4471 - acc: 0.8002\n", + "Epoch 7/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4450 - acc: 0.7966\n", + "Epoch 8/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4445 - acc: 0.7991\n", + "Epoch 9/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4467 - acc: 0.7949\n", + "Epoch 10/50\n", + "8083/8083 [==============================] - 0s 42us/step - loss: 0.4454 - acc: 0.7977\n", + "Epoch 11/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4422 - acc: 0.8013\n", + "Epoch 12/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4432 - acc: 0.7995\n", + "Epoch 13/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4440 - acc: 0.7977\n", + "Epoch 14/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4441 - acc: 0.8017\n", + "Epoch 15/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4425 - acc: 0.7974\n", + "Epoch 16/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4425 - acc: 0.8011\n", + "Epoch 17/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4415 - acc: 0.7980\n", + "Epoch 18/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4412 - acc: 0.7998\n", + "Epoch 19/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4399 - acc: 0.8034\n", + "Epoch 20/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4416 - acc: 0.7997\n", + "Epoch 21/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4438 - acc: 0.7987\n", + "Epoch 22/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4417 - acc: 0.7991\n", + "Epoch 23/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4421 - acc: 0.7998\n", + "Epoch 24/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4412 - acc: 0.8001\n", + "Epoch 25/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4406 - acc: 0.8019\n", + "Epoch 26/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4434 - acc: 0.7990\n", + "Epoch 27/50\n", + "8083/8083 [==============================] - 0s 42us/step - loss: 0.4418 - acc: 0.8033\n", + "Epoch 28/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4405 - acc: 0.7996\n", + "Epoch 29/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4397 - acc: 0.8000\n", + "Epoch 30/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4401 - acc: 0.8002\n", + "Epoch 31/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4377 - acc: 0.8023\n", + "Epoch 32/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4372 - acc: 0.8006\n", + "Epoch 33/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4388 - acc: 0.8033\n", + "Epoch 34/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4399 - acc: 0.8001\n", + "Epoch 35/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4377 - acc: 0.8035\n", + "Epoch 36/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4355 - acc: 0.8028\n", + "Epoch 37/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4366 - acc: 0.8027\n", + "Epoch 38/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4356 - acc: 0.8053\n", + "Epoch 39/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4355 - acc: 0.8037\n", + "Epoch 40/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4338 - acc: 0.8063\n", + "Epoch 41/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4347 - acc: 0.8021\n", + "Epoch 42/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4339 - acc: 0.8007\n", + "Epoch 43/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4341 - acc: 0.8030\n", + "Epoch 44/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4331 - acc: 0.8043\n", + "Epoch 45/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4344 - acc: 0.8023\n", + "Epoch 46/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4331 - acc: 0.8079\n", + "Epoch 47/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4329 - acc: 0.8053\n", + "Epoch 48/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4346 - acc: 0.8060\n", + "Epoch 49/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4332 - acc: 0.8050\n", + "Epoch 50/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4343 - acc: 0.8033\n", + ">>\n", + ".\n", + "Epoch 1/50\n", + "8083/8083 [==============================] - 0s 42us/step - loss: 0.4498 - acc: 0.7935\n", + "Epoch 2/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4505 - acc: 0.7954\n", + "Epoch 3/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4460 - acc: 0.7965\n", + "Epoch 4/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4453 - acc: 0.7959\n", + "Epoch 5/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4460 - acc: 0.7960\n", + "Epoch 6/50\n", + "8083/8083 [==============================] - 0s 42us/step - loss: 0.4449 - acc: 0.7974\n", + "Epoch 7/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4467 - acc: 0.7981\n", + "Epoch 8/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4450 - acc: 0.8018\n", + "Epoch 9/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4443 - acc: 0.7997\n", + "Epoch 10/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4442 - acc: 0.7971\n", + "Epoch 11/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4420 - acc: 0.7980\n", + "Epoch 12/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4430 - acc: 0.7988\n", + "Epoch 13/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4448 - acc: 0.7977\n", + "Epoch 14/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4419 - acc: 0.7977\n", + "Epoch 15/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4425 - acc: 0.7990\n", + "Epoch 16/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4418 - acc: 0.7995\n", + "Epoch 17/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4432 - acc: 0.7967\n", + "Epoch 18/50\n", + "8083/8083 [==============================] - 0s 42us/step - loss: 0.4429 - acc: 0.7970\n", + "Epoch 19/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4434 - acc: 0.7992\n", + "Epoch 20/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4438 - acc: 0.7975\n", + "Epoch 21/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4419 - acc: 0.7996\n", + "Epoch 22/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4406 - acc: 0.8011\n", + "Epoch 23/50\n", + "8083/8083 [==============================] - 0s 42us/step - loss: 0.4426 - acc: 0.7970\n", + "Epoch 24/50\n", + "8083/8083 [==============================] - 0s 42us/step - loss: 0.4400 - acc: 0.8008\n", + "Epoch 25/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4397 - acc: 0.8021\n", + "Epoch 26/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4398 - acc: 0.8003\n", + "Epoch 27/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4397 - acc: 0.7992\n", + "Epoch 28/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4405 - acc: 0.8008\n", + "Epoch 29/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4391 - acc: 0.8007\n", + "Epoch 30/50\n", + "8083/8083 [==============================] - 0s 41us/step - loss: 0.4387 - acc: 0.7990\n", + "Epoch 31/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4395 - acc: 0.8013\n", + "Epoch 32/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4403 - acc: 0.7983\n", + "Epoch 33/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4384 - acc: 0.7992\n", + "Epoch 34/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4388 - acc: 0.7987\n", + "Epoch 35/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4363 - acc: 0.8035\n", + "Epoch 36/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4357 - acc: 0.8037\n", + "Epoch 37/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4355 - acc: 0.8022\n", + "Epoch 38/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4371 - acc: 0.8063\n", + "Epoch 39/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4363 - acc: 0.8022\n", + "Epoch 40/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4379 - acc: 0.8022\n", + "Epoch 41/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4365 - acc: 0.7988\n", + "Epoch 42/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4368 - acc: 0.8029\n", + "Epoch 43/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4365 - acc: 0.8017\n", + "Epoch 44/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4345 - acc: 0.8004\n", + "Epoch 45/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4349 - acc: 0.8035\n", + "Epoch 46/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4363 - acc: 0.8050\n", + "Epoch 47/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4359 - acc: 0.8042\n", + "Epoch 48/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4350 - acc: 0.8033\n", + "Epoch 49/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4335 - acc: 0.8025\n", + "Epoch 50/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4334 - acc: 0.8027\n", + ">>\n", + ".\n", + "Epoch 1/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4464 - acc: 0.7980\n", + "Epoch 2/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4458 - acc: 0.7971\n", + "Epoch 3/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4473 - acc: 0.7949\n", + "Epoch 4/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4474 - acc: 0.7977\n", + "Epoch 5/50\n", + "8083/8083 [==============================] - 0s 36us/step - loss: 0.4446 - acc: 0.7943\n", + "Epoch 6/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4460 - acc: 0.7949\n", + "Epoch 7/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4500 - acc: 0.7908\n", + "Epoch 8/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4456 - acc: 0.7978\n", + "Epoch 9/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4451 - acc: 0.7959\n", + "Epoch 10/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4433 - acc: 0.7986\n", + "Epoch 11/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4425 - acc: 0.8003\n", + "Epoch 12/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4436 - acc: 0.7969\n", + "Epoch 13/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4428 - acc: 0.8012\n", + "Epoch 14/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4423 - acc: 0.7995\n", + "Epoch 15/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4436 - acc: 0.7972\n", + "Epoch 16/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4425 - acc: 0.7967\n", + "Epoch 17/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4420 - acc: 0.8003\n", + "Epoch 18/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4406 - acc: 0.7985\n", + "Epoch 19/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4412 - acc: 0.7988\n", + "Epoch 20/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4392 - acc: 0.7998\n", + "Epoch 21/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4412 - acc: 0.7993\n", + "Epoch 22/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4425 - acc: 0.8002\n", + "Epoch 23/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4412 - acc: 0.7986\n", + "Epoch 24/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4410 - acc: 0.7976\n", + "Epoch 25/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4398 - acc: 0.8012\n", + "Epoch 26/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4382 - acc: 0.8038\n", + "Epoch 27/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4379 - acc: 0.8006\n", + "Epoch 28/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4392 - acc: 0.7997\n", + "Epoch 29/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4389 - acc: 0.7987\n", + "Epoch 30/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4387 - acc: 0.8011\n", + "Epoch 31/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4386 - acc: 0.8018\n", + "Epoch 32/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4366 - acc: 0.8033\n", + "Epoch 33/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4382 - acc: 0.7992\n", + "Epoch 34/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4380 - acc: 0.7993\n", + "Epoch 35/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4363 - acc: 0.8051\n", + "Epoch 36/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4357 - acc: 0.8032\n", + "Epoch 37/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4372 - acc: 0.8016\n", + "Epoch 38/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4346 - acc: 0.8049\n", + "Epoch 39/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4355 - acc: 0.8027\n", + "Epoch 40/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4359 - acc: 0.8019\n", + "Epoch 41/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4344 - acc: 0.8038\n", + "Epoch 42/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4341 - acc: 0.8022\n", + "Epoch 43/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4333 - acc: 0.8042\n", + "Epoch 44/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4342 - acc: 0.8039\n", + "Epoch 45/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4350 - acc: 0.8027\n", + "Epoch 46/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4342 - acc: 0.8025\n", + "Epoch 47/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4339 - acc: 0.8054\n", + "Epoch 48/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4344 - acc: 0.8014\n", + "Epoch 49/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4393 - acc: 0.8016\n", + "Epoch 50/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4360 - acc: 0.8014\n", + ">>\n", + ".\n", + "Epoch 1/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4478 - acc: 0.7948\n", + "Epoch 2/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4473 - acc: 0.7951\n", + "Epoch 3/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4497 - acc: 0.7949\n", + "Epoch 4/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4447 - acc: 0.7985\n", + "Epoch 5/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4464 - acc: 0.7955\n", + "Epoch 6/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4457 - acc: 0.7948\n", + "Epoch 7/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4465 - acc: 0.7966\n", + "Epoch 8/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4443 - acc: 0.7931\n", + "Epoch 9/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4444 - acc: 0.7970\n", + "Epoch 10/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4449 - acc: 0.7983\n", + "Epoch 11/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4456 - acc: 0.7980\n", + "Epoch 12/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4424 - acc: 0.7959\n", + "Epoch 13/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4419 - acc: 0.7982\n", + "Epoch 14/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4422 - acc: 0.7970\n", + "Epoch 15/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4420 - acc: 0.7985\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Epoch 16/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4430 - acc: 0.7972\n", + "Epoch 17/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4428 - acc: 0.7975\n", + "Epoch 18/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4433 - acc: 0.7950\n", + "Epoch 19/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4430 - acc: 0.7980\n", + "Epoch 20/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4410 - acc: 0.8003\n", + "Epoch 21/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4421 - acc: 0.7971\n", + "Epoch 22/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4426 - acc: 0.7993\n", + "Epoch 23/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4393 - acc: 0.8013\n", + "Epoch 24/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4385 - acc: 0.8001\n", + "Epoch 25/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4379 - acc: 0.8019\n", + "Epoch 26/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4391 - acc: 0.8007\n", + "Epoch 27/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4382 - acc: 0.7996\n", + "Epoch 28/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4374 - acc: 0.8011\n", + "Epoch 29/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4383 - acc: 0.7993\n", + "Epoch 30/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4401 - acc: 0.8007\n", + "Epoch 31/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4374 - acc: 0.7997\n", + "Epoch 32/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4373 - acc: 0.8021\n", + "Epoch 33/50\n", + "8083/8083 [==============================] - 0s 36us/step - loss: 0.4370 - acc: 0.7992\n", + "Epoch 34/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4380 - acc: 0.8023\n", + "Epoch 35/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4391 - acc: 0.8003\n", + "Epoch 36/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4412 - acc: 0.7995\n", + "Epoch 37/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4375 - acc: 0.8025\n", + "Epoch 38/50\n", + "8083/8083 [==============================] - 0s 46us/step - loss: 0.4346 - acc: 0.8027\n", + "Epoch 39/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4353 - acc: 0.8058\n", + "Epoch 40/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4388 - acc: 0.8011\n", + "Epoch 41/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4375 - acc: 0.8018\n", + "Epoch 42/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4345 - acc: 0.8048\n", + "Epoch 43/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4353 - acc: 0.8017\n", + "Epoch 44/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4349 - acc: 0.8044\n", + "Epoch 45/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4349 - acc: 0.8021\n", + "Epoch 46/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4356 - acc: 0.8039\n", + "Epoch 47/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4342 - acc: 0.8021\n", + "Epoch 48/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4355 - acc: 0.8025\n", + "Epoch 49/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4336 - acc: 0.8043\n", + "Epoch 50/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4352 - acc: 0.8001\n", + ">>\n", + ".\n", + "Epoch 1/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4480 - acc: 0.7948\n", + "Epoch 2/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4474 - acc: 0.7954\n", + "Epoch 3/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4458 - acc: 0.7965\n", + "Epoch 4/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4490 - acc: 0.7940\n", + "Epoch 5/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4451 - acc: 0.7959\n", + "Epoch 6/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4454 - acc: 0.7995\n", + "Epoch 7/50\n", + "8083/8083 [==============================] - 0s 42us/step - loss: 0.4463 - acc: 0.7980\n", + "Epoch 8/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4458 - acc: 0.7991\n", + "Epoch 9/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4443 - acc: 0.7992\n", + "Epoch 10/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4447 - acc: 0.8004\n", + "Epoch 11/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4426 - acc: 0.8012\n", + "Epoch 12/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4456 - acc: 0.7962\n", + "Epoch 13/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4430 - acc: 0.7985\n", + "Epoch 14/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4518 - acc: 0.7898\n", + "Epoch 15/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4414 - acc: 0.7990\n", + "Epoch 16/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4417 - acc: 0.7990\n", + "Epoch 17/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4424 - acc: 0.7993\n", + "Epoch 18/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4414 - acc: 0.7982\n", + "Epoch 19/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4408 - acc: 0.7977\n", + "Epoch 20/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4408 - acc: 0.7985\n", + "Epoch 21/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4416 - acc: 0.8008\n", + "Epoch 22/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4417 - acc: 0.8007\n", + "Epoch 23/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4407 - acc: 0.7991\n", + "Epoch 24/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4412 - acc: 0.8027\n", + "Epoch 25/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4409 - acc: 0.7976\n", + "Epoch 26/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4398 - acc: 0.7985\n", + "Epoch 27/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4401 - acc: 0.7996\n", + "Epoch 28/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4403 - acc: 0.7985\n", + "Epoch 29/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4384 - acc: 0.8003\n", + "Epoch 30/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4383 - acc: 0.8014\n", + "Epoch 31/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4372 - acc: 0.8025\n", + "Epoch 32/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4382 - acc: 0.8042\n", + "Epoch 33/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4364 - acc: 0.8034\n", + "Epoch 34/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4389 - acc: 0.8008\n", + "Epoch 35/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4377 - acc: 0.7995\n", + "Epoch 36/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4376 - acc: 0.8008\n", + "Epoch 37/50\n", + "8083/8083 [==============================] - 0s 40us/step - loss: 0.4387 - acc: 0.8025\n", + "Epoch 38/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4358 - acc: 0.8017\n", + "Epoch 39/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4356 - acc: 0.8028\n", + "Epoch 40/50\n", + "8083/8083 [==============================] - 0s 42us/step - loss: 0.4354 - acc: 0.8035\n", + "Epoch 41/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4354 - acc: 0.8014\n", + "Epoch 42/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4357 - acc: 0.8027\n", + "Epoch 43/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4356 - acc: 0.8059\n", + "Epoch 44/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4371 - acc: 0.7997\n", + "Epoch 45/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4353 - acc: 0.8047\n", + "Epoch 46/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4364 - acc: 0.8023\n", + "Epoch 47/50\n", + "8083/8083 [==============================] - 0s 39us/step - loss: 0.4337 - acc: 0.8018\n", + "Epoch 48/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4348 - acc: 0.8060\n", + "Epoch 49/50\n", + "8083/8083 [==============================] - 0s 37us/step - loss: 0.4365 - acc: 0.8054\n", + "Epoch 50/50\n", + "8083/8083 [==============================] - 0s 38us/step - loss: 0.4342 - acc: 0.8039\n" + ] + } + ], + "source": [ + "#Logistic regression (SGD)\n", + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "for mod in range(5):\n", + " print('>>')\n", + " curr_try = 0\n", + " while curr_try <10:\n", + " print('.')\n", + "\n", + " model = Sequential()\n", + " model.add(Dense(1, activation='sigmoid'))\n", + " # Compile model\n", + " opt = keras.optimizers.Adam(epsilon=None, amsgrad=True)\n", + " model.compile(loss='binary_crossentropy', optimizer=opt, metrics=['accuracy'])\n", + "\n", + " # Fit the model\n", + " history = model.fit(X, y, epochs=50, batch_size=64, verbose=0)\n", + " if history.history['acc'][-1] > 0.53:\n", + " break\n", + " else:\n", + " curr_try += 1\n", + "\n", + " # Fit the model\n", + " model.fit(X, y, epochs=50, batch_size=64, verbose=1)\n", + "\n", + " # evaluate the model\n", + " probas_ = model.predict(x_pad)\n", + " prbs.append(probas_)\n", + "# Average the predictions\n", + "probas_ = np.mean(np.hstack(prbs), axis=1)\n", + "results = probas_" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.lr.v5-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/fast_data/drewe/software/envs/tf_gpu/lib/python3.6/site-packages/sklearn/linear_model/_logistic.py:940: ConvergenceWarning: lbfgs failed to converge (status=1):\n", + "STOP: TOTAL NO. of ITERATIONS REACHED LIMIT.\n", + "\n", + "Increase the number of iterations (max_iter) or scale the data as shown in:\n", + " https://scikit-learn.org/stable/modules/preprocessing.html\n", + "Please also refer to the documentation for alternative solver options:\n", + " https://scikit-learn.org/stable/modules/linear_model.html#logistic-regression\n", + " extra_warning_msg=_LOGISTIC_SOLVER_CONVERGENCE_MSG)\n" + ] + } + ], + "source": [ + "#Logistic regression (scikit)\n", + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "model = LogisticRegression(random_state=0)\n", + "model.fit(X, y)\n", + "probas_ = model.predict_proba(x_pad)[:, 1]\n", + "results = probas_\n" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.lr2.v5-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [], + "source": [ + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "model = RandomForestClassifier(n_estimators=1000, random_state=0, max_leaf_nodes=200)\n", + "# Fit the model\n", + "model.fit(X, y)\n", + "\n", + "\n", + "probas_ = model.predict_proba(x_pad)[:, 1]\n", + "results = probas_" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.rf.v5-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "model = SVC(kernel='rbf', gamma='scale', probability=True)\n", + "# Fit the model\n", + "model.fit(X, y)\n", + "\n", + "\n", + "probas_ = model.predict_proba(x_pad)[:, 1]\n", + "results = probas_" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.svm.v5-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.1" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/pyrrolizidine-alkaloids/mp2d/lazar/pa-mp2d-predictions.csv b/pyrrolizidine-alkaloids/mp2d/lazar/pa-mp2d-predictions.csv index a036b2f..e69de29 100644 --- a/pyrrolizidine-alkaloids/mp2d/lazar/pa-mp2d-predictions.csv +++ b/pyrrolizidine-alkaloids/mp2d/lazar/pa-mp2d-predictions.csv @@ -1,603 +0,0 @@ -ID,SMILES,experimental,classification,probability(0),probability(1),max_similarity,nr_neighbors -1,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,,0,1.0,0.0,1.0,2 -2,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4648450527368263,0.5351549472631738,1.0,7 -3,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O,,0,0.6641118430278771,0.33588815697212293,1.0,17 -4,CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,,0,0.8000000000000002,0.0,0.8,2 -5,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.392514075111411,0.044985924888589046,0.4375,6 -6,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.6687883435582822,0.3312116564417178,1.0,5 -7,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.6687883435582822,0.3312116564417178,1.0,5 -8,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,1.0,0.0,1.0,2 -9,C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,5 -10,C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4648450527368263,0.5351549472631738,1.0,7 -11,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.6139958237998977,0.20743274762867356,0.8214285714285714,3 -12,C=C/C/1=C/[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,,1,0.0,0.696969696969697,0.696969696969697,2 -13,COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C,,1,0.41149575440888314,0.5885042455911169,1.0,4 -14,C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,4 -15,CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C,,0,0.3155362565930731,0.09622844928927979,0.4117647058823529,6 -16,COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C,,0,0.5079330070957923,0.310248811086026,0.8181818181818182,16 -17,OCC1=CCN2[C@H]1[C@H](O)CC2,0,0,0.2855863820436472,0.18809782848266848,0.47368421052631576,13 -18,O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C,,0,0.5555555555555556,0.0,0.5555555555555556,4 -19,CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H]1O)(O)[C@H](O)C)C,,0,0.39959235906647145,0.21579225631814403,0.6153846153846154,15 -20,CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.2799153239448391,0.20493316090364574,0.48484848484848486,16 -21,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C,,0,0.7391304347826085,0.0,0.7391304347826086,2 -22,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C,,0,0.470168504373376,0.19649816229329065,0.6666666666666666,7 -23,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,,0,0.470168504373376,0.19649816229329065,0.6666666666666666,7 -24,C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C,,0,0.3605059732958538,0.2571410855276756,0.6176470588235294,5 -25,C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.5294117647058824,0.0,0.5294117647058824,2 -26,C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.40688923881705075,0.4079255759977639,0.8148148148148148,7 -27,OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,,1,0.38776194150821147,0.4398242653883403,0.8275862068965517,10 -28,C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.3309037721433437,0.3024295611899896,0.6333333333333333,6 -29,C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.0,0.7857142857142857,0.7857142857142857,4 -30,CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C,,0,0.5333333333333333,0.0,0.5333333333333333,2 -31,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@]2([C@H](OC1=O)CC3)O)C,,0,0.47258144459964857,0.3550047622969032,0.8275862068965517,3 -32,COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C,,1,0.3092783505154639,0.3573883161512027,0.6666666666666666,2 -33,O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-],,0,0.45161290322580644,0.0,0.45161290322580644,4 -34,CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O,,0,0.7692307692307693,0.0,0.7692307692307693,2 -35,CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]([C@]1(C)OC(=O)C)C)CC3,,0,0.6428571428571429,0.0,0.6428571428571429,2 -36,O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O,,0,0.5770711883934554,0.11258398402033776,0.6896551724137931,6 -37,COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C,,0,0.24396547058505172,0.11714564052605943,0.3611111111111111,3 -38,CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O,,0,0.3055555555555556,0.0,0.3055555555555556,2 -39,O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2,,0,0.3344938788700805,0.16550612112991953,0.5,17 -40,CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,0,0.38271624786503133,0.20819284304405963,0.5909090909090909,18 -41,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],,0,0.392514075111411,0.044985924888589046,0.4375,6 -42,C1OCC2=CCN3C2C(O1)CC3,,0,0.27188832815485264,0.16561167184514736,0.4375,14 -43,CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-],,0,0.2857142857142857,0.0,0.2857142857142857,2 -44,CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O,,0,0.19205592433045637,0.08701384311140409,0.27906976744186046,3 -45,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C,,0,0.4510846514322364,0.38224868190109695,0.8333333333333334,5 -46,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,,0,0.3558280634692595,0.18471247707128108,0.5405405405405406,3 -47,C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,4 -48,C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)\C,,0,0.4083073095183689,0.25835935714829766,0.6666666666666666,5 -49,C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4648450527368263,0.5351549472631738,1.0,7 -50,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C,,0,0.30464219326243935,0.1792287744794961,0.4838709677419355,14 -51,CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O,,0,0.2679647513495789,0.1764796930948655,0.4444444444444444,14 -52,CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O,,0,0.24891094932493332,0.15108905067506664,0.4,16 -53,OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-],,0,0.3142857142857143,0.0,0.3142857142857143,2 -54,O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-],,0,0.2441008826079933,0.02060499974494786,0.2647058823529412,12 -55,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-],,0,0.3377910055812432,0.0684589944187568,0.40625,4 -56,C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)C)O)C)\C,,0,0.3540059932743499,0.24599400672564997,0.6,5 -57,CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O,,0,0.27020534983925876,0.13888555925165041,0.4090909090909091,16 -58,CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O,,0,0.2702702702702703,0.0,0.2702702702702703,2 -59,CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O,,0,0.34285714285714286,0.0,0.34285714285714286,2 -60,C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](OC)C)(C(C)C)O)[O-])/C,,0,0.5882352941176471,0.0,0.5882352941176471,2 -61,C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C,,0,0.6785714285714286,0.0,0.6785714285714286,3 -62,C/C=C/1\C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.5728453007305349,0.22025814754532727,0.7931034482758621,4 -63,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)[O-])/C,,0,0.5428571428571428,0.0,0.5428571428571428,2 -64,C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.18932674755717813,0.48924468101425045,0.6785714285714286,6 -65,CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.18932674755717813,0.48924468101425045,0.6785714285714286,6 -66,CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.0,1.0,1.0,5 -67,COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C,,0,0.3851028629788561,0.23028175240575927,0.6153846153846154,18 -68,CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC,,0,0.34579190042669705,0.09865254401774737,0.4444444444444444,40 -69,CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,,0,0.5161290322580645,0.0,0.5161290322580645,3 -70,CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.6139958237998977,0.20743274762867356,0.8214285714285714,3 -71,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O,,0,0.2584617012409094,0.24153829875909066,0.5,14 -72,COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C,,0,0.3558280634692595,0.18471247707128108,0.5405405405405406,3 -73,Clc1ccc(cc1)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)Cl,,0,0.17857145141155928,0.13961036677025887,0.3181818181818182,15 -74,COc1c(OC)cc(cc1OC)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,,0,0.2395981499973146,0.12040185000268534,0.36,17 -75,O=C(c1ccc2c(c1)OCO2)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc2c(c1)OCO2,,0,0.1962257501108251,0.09544091655584157,0.2916666666666667,24 -76,O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,,0,0.29998301274303524,0.14446143170140924,0.4444444444444444,19 -77,C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,0,0,0.5078636959370904,0.20642201834862386,0.7142857142857143,3 -78,CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,,0,0.5150956118919938,0.26751308376018,0.782608695652174,18 -79,O=C1OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1)(O)C(C)C)CC3,,0,0.40269670882904635,0.2373032911709536,0.64,17 -80,CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O,,0,0.2954348938864135,0.18732372680324166,0.4827586206896552,14 -81,O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C,,0,0.28687895764379057,0.19587966304586463,0.4827586206896552,15 -82,CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O,,0,0.41809308123101774,0.13746247432453787,0.5555555555555556,4 -83,CCC(C1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C,,0,0.31668882783467905,0.19944020442338548,0.5161290322580645,16 -84,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(CC31O[C@H]3C)OC2)(C)O,,0,0.5333333333333333,0.0,0.5333333333333333,2 -85,O=C(c1ccc(cc1)[N+](=O)[O-])OCC1=CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.06740180298032517,0.2925981970196748,0.36,113 -86,OCC1(O)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C([C@@H](C1C)C)(C)O,,0,0.49121353929404615,0.10137905329854639,0.5925925925925926,6 -87,CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C,,1,0.0,0.47058823529411764,0.47058823529411764,2 -88,CC(CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,,0,0.28819762790231274,0.17334083363614888,0.46153846153846156,18 -89,CC([C@H]1C(=O)O[C@@H]2CC[N@+]3([C@]2(O)C(=CC3)COC(=O)[C@]([C@H]1C)(C)O)C)C,,0,0.30181602028932425,0.2788291410009983,0.5806451612903226,7 -90,CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C,,1,0.0,0.37837837837837834,0.3783783783783784,2 -91,CCC(C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C1=C(C)OC(=O)C1C)[O-])C,,0,0.2558139534883721,0.0,0.2558139534883721,2 -92,CC(C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1O)(C)O)C,,0,0.5714285714285714,0.0,0.5714285714285714,3 -93,O=C(CC(O)(C)C)OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,,0,0.6923076923076923,0.0,0.6923076923076923,3 -94,O=C1OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(CC21OC2C)C)(C)O)C,,1,0.0800732771099204,0.465381268344625,0.5454545454545454,4 -95,CC[C@H]1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.5517241379310345,0.0,0.5517241379310345,5 -96,CC[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.5517241379310345,0.0,0.5517241379310345,5 -97,OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C,,0,0.30237256381921906,0.1791089176622625,0.48148148148148145,14 -98,CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,,0,0.20782353307566315,0.14217646692433686,0.35,14 -99,COCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,,0,0.1986807168838515,0.13465261644948182,0.3333333333333333,14 -100,CCNC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2,,0,0.31426537500373364,0.18573462499626636,0.5,14 -101,CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C(O)C)(O)C)(O)C)O,,0,0.6521739130434783,0.0,0.6521739130434783,3 -102,CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(OC(=O)C)C,,0,0.30243896337524895,0.1975610366247511,0.5,16 -103,CC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(OC(=O)C)C)(C(C)C)OC(=O)C,,0,0.32329167399898967,0.21516986446254874,0.5384615384615384,16 -104,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@](C1)(C)C[C@H]2C)C,,0,0.3118844849161083,0.18811551508389165,0.5,14 -105,CCC1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C([C@H]1O)C(C)C)CC3,,0,0.5517241379310345,0.0,0.5517241379310345,2 -106,O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)C)[O-],,0,0.36363636363636365,0.0,0.36363636363636365,4 -107,CC(=O)OC1(C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)OC(=O)C)C)CC3,,0,0.6428571428571429,0.0,0.6428571428571429,2 -108,CCC[N+]12CCC(C2C(=CC1)CO)O,,,,,0.17647058823529413,0 -109,O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)C,,0,0.322479454744062,0.12913344848174452,0.45161290322580644,6 -110,C=CC[N+]12CCC3C2C(=CC1)COC(=O)C(C(C(C(=O)O3)C)(C)O)(C)O,,0,0.32250703619732624,0.11499296380267375,0.4375,6 -111,OCC1=CC[N+]2(C1C(O)CC2)CC,,,,,0.17647058823529413,0 -112,OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)C,,0,0.2858085989830005,0.10704854387414237,0.39285714285714285,7 -113,OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O,,0,0.47313863109997584,0.22251354281306768,0.6956521739130435,17 -114,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(=CC)C)O)C,,1,0.41149575440888314,0.5885042455911169,1.0,4 -115,CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)C,,0,0.3605059732958538,0.2571410855276756,0.6176470588235294,5 -116,CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO)C,,0,0.40842588377981576,0.3534788781249461,0.7619047619047619,14 -117,CC(C(C(O[Si](C)(C)C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C)C,,0,0.32849084052446575,0.20997069793707263,0.5384615384615384,14 -118,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(C)C)(O)C,,0,0.7619047619047619,0.0,0.7619047619047619,4 -119,CC(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@H]1C,,0,0.5714285714285714,0.0,0.5714285714285714,2 -120,C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C,,0,0.34609983760154867,0.27294778144607046,0.6190476190476191,14 -121,O=C(C(C)(C)C)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C,,0,0.2829917897112944,0.19700821028870555,0.48,14 -122,OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-],,0,0.26666666666666666,0.0,0.26666666666666666,2 -123,CC[C@@](c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])O,,0,0.2894736842105263,0.0,0.2894736842105263,2 -124,CCC1(C)C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O,,0,0.6428571428571429,0.0,0.6428571428571429,2 -125,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@H]1O)(O)C(C)C)CC3,,0,0.378206930231294,0.2371776851533214,0.6153846153846154,16 -126,COCC1=CCN2C1C(O)CC2,,0,0.4151846965301275,0.22767244632701536,0.6428571428571429,14 -127,CC=C1C=C(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.0,0.6551724137931034,0.6551724137931034,4 -128,COC(C(C(=O)OCC1=CCN2C1C(O)CC2)C(C)C)C,,0,0.3421169545491157,0.21788304545088427,0.56,14 -129,OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3,,0,0.6428571428571429,0.0,0.6428571428571429,2 -130,C/C(=C/C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO,,0,0.5597660312940091,0.44023396870599085,1.0,14 -131,C/C=C(/C(=O)OCC1=CCN2C1[C@H](O)CC2)\C,,0,0.34609983760154867,0.27294778144607046,0.6190476190476191,14 -132,O=C1OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]([C@H]1C)(C)O)(C)O,,0,1.0,0.0,1.0,2 -133,C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,,0,0.470168504373376,0.19649816229329065,0.6666666666666666,7 -134,C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3,,0,0.35699383178463845,0.32157759678679015,0.6785714285714286,6 -135,OCC1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C([C@@H](C1C)C)(C)O)CC3,,0,0.49121353929404615,0.10137905329854639,0.5925925925925926,6 -136,OC/C(=C/C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C\C)/CO)/C,,0,0.3238079167667836,0.27619208323321637,0.6,14 -137,C/C=C\1/C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C,,1,0.0,0.6363636363636364,0.6363636363636364,2 -138,C/C=C\1/CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,4 -139,C/C=C/1\CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.0,1.0,1.0,5 -140,C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2C(OC1=O)CC3)[O-],,0,0.6139958237998977,0.20743274762867356,0.8214285714285714,3 -141,C/C=C/1\C=C(\C)/C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.0,0.6551724137931034,0.6551724137931034,4 -142,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)O)C,,1,0.41149575440888314,0.5885042455911169,1.0,4 -143,COCC1=CCN2C1[C@H](OC)CC2,,0,0.26623816799894173,0.17126183200105827,0.4375,14 -144,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O,,0,0.2855400967362946,0.15890434770814985,0.4444444444444444,17 -145,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)C)O,,0,0.250606029486723,0.16318707396155285,0.41379310344827586,17 -146,CCC(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)C,,0,0.5185185185185185,0.0,0.5185185185185185,2 -147,OCC1=CCN2C1[C@@H](CC2)OC(=O)C,,0,0.38063046948162854,0.18186953051837143,0.5625,17 -148,C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)/C,,0,0.44400592007893436,0.33724407992106564,0.78125,3 -149,CCC(C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O)C,,0,0.2748279228919857,0.17678498033382076,0.45161290322580644,14 -150,C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2[C@H](OC1=O)CC3)[O-],,0,1.0,0.0,1.0,2 -151,C/C=C/1\CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,0,0.47258144459964857,0.3550047622969032,0.8275862068965517,3 -152,C=C/C/1=C\C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,1,0.0,1.0,1.0,2 -153,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,,1,0.4534377766432428,0.5465622233567572,1.0,11 -154,C/C=C(/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)[O-])\C,,0,0.6060606060606061,0.0,0.6060606060606061,2 -155,O=C1/C=C(\C)/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,,0,0.5126179076584049,0.14255450613469856,0.6551724137931034,4 -156,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO)\C,,0,0.40842588377981576,0.3534788781249461,0.7619047619047619,14 -157,C/C=C\1/CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,0,0.43035119178738923,0.2593039806264039,0.6896551724137931,5 -158,O=C(OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,,0,0.24931244263037636,0.1506875573696236,0.4,21 -159,O=C(OC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C/c1ccc(cc1)O,,0,0.37513840714888463,0.22486159285111537,0.6,25 -160,C/C=C(\C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])/C,,0,0.41935483870967744,0.0,0.41935483870967744,3 -161,C/C=C/1\C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C,,1,0.0,0.6363636363636364,0.6363636363636364,2 -162,C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,1,0.16554988231205098,0.334450117687949,0.5,7 -163,CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C,,0,0.2979916612496276,0.2620083387503725,0.56,14 -164,CC([C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,,0,0.8000000000000002,0.0,0.8,2 -165,OCC[C@]1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C(=CC)C[C@H]1C)CC3,,0,0.5931160984031074,0.22831247302546392,0.8214285714285714,4 -166,CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,4 -167,C/C=C/1\C=C(\C)/[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.0,0.6551724137931034,0.6551724137931034,4 -168,OCC1=CC[N+]2([C@H]1[C@H](O)CC2)Cc1ccccc1,,0,0.23809523809523808,0.0,0.23809523809523808,5 -169,C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,,0,0.18191528680939908,0.12243253927755751,0.30434782608695654,14 -170,OC[C@@]1(O)CC(=C)CC(=C)C(=O)O[C@H]2C3C(=CCN3CC2)COC1=O,,1,0.14068769505127063,0.4218123049487294,0.5625,4 -171,C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(OC)C)(C(C)C)O)/C,,0,0.4829126327830424,0.29128091560405445,0.7741935483870968,6 -172,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](OC(=O)C)C)O,,0,0.304430411848159,0.19556958815184095,0.5,14 -173,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](O)C)O,,0,0.5172413793103449,0.0,0.5172413793103449,3 -174,C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)[O-])/C,,0,0.30842352692759295,0.20508998658592048,0.5135135135135135,9 -175,COC(C(C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,,0,0.29642801092094767,0.20357198907905238,0.5,9 -176,CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O[C@@]1(C)CC(=O)O[C@@H]1CCN3[C@@H]1C(=CC3)COC2=O)C,,0,0.26826989047401595,0.20048010952598402,0.46875,16 -177,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)C[C@]2(C)O)C,,0,0.5517241379310345,0.0,0.5517241379310345,2 -178,O=C1O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,,0,0.28246544011219843,0.17208001443325613,0.45454545454545453,14 -179,SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccc(cc1)OC)C)C,,0,0.22544182349919203,0.1429792291323869,0.3684210526315789,13 -180,COc1ccc(cc1)CO[C@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C[C@H]1C)CC3,,0,0.26467165428500217,0.15199501238166452,0.4166666666666667,15 -181,CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)C,,0,0.3050977526036909,0.2949022473963091,0.6,6 -182,COc1ccc(cc1)CO[C@@]([C@@H](C=C1SCCCS1)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,0,0.2216278709385304,0.1394832401725807,0.3611111111111111,13 -183,CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)C,,0,0.3050977526036909,0.2949022473963091,0.6,6 -184,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](C=C1SCCCS1)C)(OCc1ccccc1)C,,0,0.24290765475119835,0.15103173918819557,0.3939393939393939,13 -185,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)/C,,0,0.2887532083689818,0.28816986855409504,0.5769230769230769,2 -186,SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccccc1)C)C,,0,0.24575217803633095,0.15424782196366907,0.4,13 -187,CSCO[C@]([C@@H](C/C(=C/C)/C(=O)O)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,0,0.28281020290071873,0.21718979709928132,0.5,17 -188,[O-]S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,,,,,0.19047619047619047,0 -189,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C)/C,,0,0.34512235082728365,0.3070515622161946,0.6521739130434783,14 -190,CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.23118067692050603,0.1372403757110729,0.3684210526315789,4 -191,O=C(C(=C)[C@@H]([C@H]([C@](C(=O)OCC[Si](C)(C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,,0,0.31833785669388703,0.22220268384665348,0.5405405405405406,13 -192,COC(=O)C1=CCN2[C@H]1[C@H](O)CC2,,0,0.3333333333333333,0.0,0.3333333333333333,4 -193,O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,,0,0.3605218049707315,0.16888995973515092,0.5294117647058824,13 -194,OCC1=CCN2[C@H]1[C@H](O)CC2.CCCC[Sn]CCCC,,0,0.4850710053455523,0.2024289946544477,0.6875,13 -195,CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C/C)/C[C@H]1C)CC3,,0,0.5710722525588149,0.18754843709635752,0.7586206896551724,4 -196,CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.2777601480879678,0.19098985191203222,0.46875,15 -197,OCC1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,,0,0.39138061464359636,0.2086193853564036,0.6,14 -198,CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,,0,0.1350330641145559,0.1281248306222862,0.2631578947368421,12 -199,CC(C[C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@@H](O)C)O)C,,0,0.49829379354696995,0.2744334791803028,0.7727272727272727,17 -200,CC([C@@]1(O)[C@@H](C)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C,,0,0.44546478896022257,0.2818079383125047,0.7272727272727273,16 -201,COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O[C@H](c1c(cc(cc1C(C)C)C(C)C)C(C)C)C,,,,,0.1875,0 -202,CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C\C)/C[C@H]1C)CC3,,0,0.5710722525588149,0.18754843709635752,0.7586206896551724,4 -203,CO/C(=N\S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1)/[O-],,,,,0.16279069767441862,0 -204,COC(=O)NS(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,,,,,0.16279069767441862,0 -205,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)[O-],,0,0.3045558803665262,0.07779706080994434,0.38235294117647056,4 -206,O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O,,0,0.3890005391892554,0.30665163472378804,0.6956521739130435,2 -207,CC(=O)O[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)C,,0,0.2577465399800425,0.15250987027636773,0.41025641025641024,4 -208,C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.6687883435582822,0.3312116564417178,1.0,5 -209,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)\C,,0,0.4510846514322364,0.38224868190109695,0.8333333333333334,5 -210,C/C(=C\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO,,0,0.5597660312940091,0.44023396870599085,1.0,14 -211,C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,1,0.16554988231205098,0.334450117687949,0.5,7 -212,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@@H]1C)/C,,0,0.3605059732958538,0.2571410855276756,0.6176470588235294,5 -213,C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)\C,,0,0.34609983760154867,0.27294778144607046,0.6190476190476191,14 -214,OC1CCN2C1C(=CC2)COC(=O)c1ccccc1,,0,0.3822854195803011,0.11771458041969891,0.5,28 -215,CC[C@@]1(O)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@H](C(=O)O[C@@H]1C)O)(O)C(C)C,,0,0.3199711469116293,0.19727023239871552,0.5172413793103449,14 -216,OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.6328929442701896,0.18192187054462503,0.8148148148148148,4 -217,CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)CC)C,,0,0.2672449316701761,0.18730052287527846,0.45454545454545453,15 -218,CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)C(C)C)C,,0,0.33530080055630207,0.21642333737473243,0.5517241379310345,16 -219,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3,,0,0.40269670882904635,0.2373032911709536,0.64,17 -220,CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,,0,0.2902009638233772,0.17854903617662282,0.46875,17 -221,CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,,0,0.5121867052179833,0.2704219904341907,0.782608695652174,17 -222,CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)C,,0,0.339899411366568,0.24833588275107912,0.5882352941176471,14 -223,OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,,0,0.3410399843154844,0.23038858711308705,0.5714285714285714,14 -224,CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)C,,0,0.42248679623549035,0.26982089607220194,0.6923076923076923,17 -225,O=C1OC2CCN3C2C(=CC3)COC(=O)CC(C1)(C)O,,0,0.56,0.0,0.56,2 -226,OCC1=CC[N+]2(C1C(O)CC2)[O-],,0,0.26666666666666666,0.0,0.26666666666666666,2 -227,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O)\C,,0,0.44400592007893436,0.33724407992106564,0.78125,3 -228,CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,0,0.2871856866954845,0.2128143133045155,0.5,15 -229,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,,0,0.3433836300788836,0.334035724759826,0.6774193548387096,11 -230,CCCC[Sn]1(CCCC)OCC2=CCN3[C@H]2[C@H](O1)CC3,,0,0.22840961983632938,0.1215903801636706,0.35,13 -231,O=C1OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)[O-],,0,0.45161290322580644,0.0,0.45161290322580644,4 -232,ClC[N@@+]12CC[C@@H]3[C@H]2C(=CC1)COC(=O)[C@]1(O[C@](CC(=O)O3)(C)C[C@H]1C)C,,1,0.11847465466010867,0.12542778436428156,0.24390243902439024,4 -233,CO[C@@H](C(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)C)(C(C)C)O)C,,0,0.16903446097204422,0.1535461841892461,0.3225806451612903,8 -234,C/C=C\1/C[C@@H](CO)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.40688923881705075,0.4079255759977639,0.8148148148148148,7 -235,CCC1(C)CO[C@@H]2CC[N+]3(C2(O)C(=CC3)COCC(C1=C)(C)O)C,,1,0.0,0.28205128205128205,0.28205128205128205,2 -236,OCC1=CC[N+]2([C@H]1[C@H](O)CC2)C,,,,,0.26666666666666666,1 -237,O=C1/C=C(/C)\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,,0,0.5126179076584049,0.14255450613469856,0.6551724137931034,4 -238,C/C=C/1\C(=O)O[C@@H]2CC[N+]3(C2([O-])C(=CC3)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C)C,,1,0.20906548214178486,0.21198714943716251,0.42105263157894735,9 -239,COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCc1ccccc1,,0,0.2916666666666667,0.0,0.2916666666666667,3 -240,c1ccc(cc1)COCC1=CCN2[C@@H]1[C@@H](OCc1ccccc1)CC2,,0,0.22254456139107462,0.14587649124050434,0.3684210526315789,16 -241,O=C1CN(CC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)C(=O)OC(C)(C)C,,0,0.26345154419660255,0.184824317872363,0.4482758620689655,14 -242,O=C1CNCC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,,0,0.2829917897112944,0.19700821028870555,0.48,14 -243,OC(=O)CCC(=O)N1CC(=O)O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)C1,,,,,0.2,0 -244,O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)CC(C1)CC1(C)SCCCS1)CC3,,0,0.22557857227470013,0.16151820191884825,0.3870967741935484,14 -245,OC(=O)CO/N=C(\CC1CC(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C1)CC3)/C,,0,0.21128198085318728,0.15235438278317637,0.36363636363636365,14 -246,C/C=C/1\CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,0,0.43035119178738923,0.2593039806264039,0.6896551724137931,5 -247,OC/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C,,1,0.38776194150821147,0.4398242653883403,0.8275862068965517,10 -248,C/C=C\1/CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,,0,0.18191528680939908,0.12243253927755751,0.30434782608695654,14 -249,OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)C)O,,0,0.5294261232460835,0.2705738767539165,0.8,15 -250,O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)C,,0,0.2858085989830005,0.10704854387414237,0.39285714285714285,7 -251,O=C1OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3)[O-],,0,0.45161290322580644,0.0,0.45161290322580644,4 -252,O=C(Cc1ccccc1)OCC1=CC[N+]2(C1[C@H](O)CC2)[O-],,0,0.3333333333333333,0.0,0.3333333333333333,5 -253,CCC(C1(O)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C,,0,0.31668882783467905,0.19944020442338548,0.5161290322580645,16 -254,O=C1OCC2=CCN3C2C(OC(=O)C(C(C1C)(C)O)(C)O)CC3,,0,1.0,0.0,1.0,2 -255,O[C@H]1CCN2[C@@H]1C(=CC2)C(=O)O,,0,0.375,0.0,0.375,2 -256,CCC(C(=O)OCC1=CCN2C1C(O)CC2)(OC(=O)C)C,,0,0.30993587642460385,0.1900641235753962,0.5,16 -257,O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],,0,0.4117647058823529,0.0,0.4117647058823529,5 -258,CC(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.4411764705882353,0.0,0.4411764705882353,6 -259,CC(C(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C,,0,0.4222557152261496,0.04649428477385049,0.46875,6 -260,C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,,0,0.4222159149176845,0.3672577692928418,0.7894736842105263,6 -261,CC(=O)OCC1=CCN2C1C(O)CC2,,0,0.5714285714285714,0.0,0.5714285714285714,2 -262,CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C,,0,0.3063817670854447,0.19361823291455532,0.5,18 -263,CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC,,0,0.353679580062577,0.0748918485088516,0.42857142857142855,51 -264,O=C(CC1(O)OC(=O)C(C1C)C)OCC1=CCN2C1C(O)CC2,,0,0.2916210579205198,0.17266465636519449,0.4642857142857143,14 -265,C[C@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)O,,0,0.6153846153846154,0.0,0.6153846153846154,6 -266,C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C)\C,,1,0.23820928820371465,0.44360889361446704,0.6818181818181818,9 -267,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(C[C@]31O[C@H]3C)OC2)(C)O,,0,0.5333333333333333,0.0,0.5333333333333333,2 -268,C/C=C\1/CC2(COC(=O)C)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3,,0,0.4106664882226981,0.18308351177730192,0.59375,3 -269,C/C=C\1/C[C@@H](COC(=O)C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.5853241162010566,0.1732965734541158,0.7586206896551724,4 -270,C/C=C/1\CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,,0,0.3309037721433437,0.3024295611899896,0.6333333333333333,6 -271,CC[C@@H]([C@@H](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O)C,,0,0.3614922618820813,0.22184107145125215,0.5833333333333334,14 -272,CC([C@@]1(O)CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,,0,0.25916830220799875,0.22568018264048612,0.48484848484848486,14 -273,CC([C@H]1C[C@](O)([C@H](O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,,0,0.6153846153846154,0.0,0.6153846153846154,3 -274,OCC1=CCN2C1[C@@H](CC2)OC(=O)[C@@H](C(C)C)O,,0,0.29983785047380707,0.17384636005250861,0.47368421052631576,14 -275,CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)([C@H](O)C)O)C,,0,0.4052682264014507,0.2485779274447031,0.6538461538461539,16 -276,CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C=C(C)C,,0,0.20162902867839927,0.16503763798826737,0.36666666666666664,15 -277,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O,,0,0.38294689603590126,0.18848167539267013,0.5714285714285714,3 -278,CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C([C@@H](OC(=O)C)C)(C(C)C)O,,0,0.42059600114576634,0.24607066552090034,0.6666666666666666,17 -279,CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@H](O)C)O)C,,0,0.5185885012336132,0.299593316948205,0.8181818181818182,16 -280,C/C=C(/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(C(O)C)(CO)O)\C,,0,0.3641541336655691,0.28100715665701154,0.6451612903225806,5 -281,C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)(CO)O)/C,,0,0.3641541336655691,0.28100715665701154,0.6451612903225806,5 -282,CC(CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)C,,0,0.27328233425468923,0.1933843324119775,0.4666666666666667,15 -283,C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)\C,,0,0.2744573621360443,0.23905615137746916,0.5135135135135135,18 -284,CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C,,0,0.2927221375421179,0.19003648314753732,0.4827586206896552,14 -285,C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C,,1,0.2763400298271778,0.27921552572837777,0.5555555555555556,4 -286,C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C,,1,0.2763400298271778,0.27921552572837777,0.5555555555555556,4 -287,CC(=CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)C,,0,0.4177196789958038,0.2745880133118885,0.6923076923076923,16 -288,OC/C(=C/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C,,0,0.3897438622043305,0.25311328065281236,0.6428571428571429,16 -289,C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)\C,,0,0.2887532083689818,0.28816986855409504,0.5769230769230769,2 -290,CCC(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C,,0,0.3050977526036909,0.2949022473963091,0.6,6 -291,C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C,,1,0.3,0.325,0.625,2 -292,C/C=C(\C(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)/C(=C\C)/C[C@@H]1C)CC3)/C,,0,0.5361217969615962,0.2495924887526896,0.7857142857142857,6 -293,CCCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,,0,0.40340734734434586,0.07659265265565415,0.48,51 -294,CC(=C)CC(=O)OCC1=CCN2C1[C@H](O)CC2,,0,0.2930449275840085,0.20695507241599145,0.5,14 -295,CC(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3,,0,0.7857142857142857,0.0,0.7857142857142857,3 -296,O=C1O[C@H]2CCN3C2C(=CC3)COC(=O)[C@@]([C@@](C1(C)C)(C)O)(C)O,,0,0.6923076923076923,0.0,0.6923076923076923,2 -297,CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)C)O)C,,0,0.31208311948737794,0.2212502138459554,0.5333333333333333,16 -298,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](OC(=O)C)C)(C(C)C)O)\C,,0,0.3540059932743499,0.24599400672564997,0.6,5 -299,O=C(c1ccccc1)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,,0,0.42675903721256175,0.26554865509513054,0.6923076923076923,15 -300,O=C(O[C@@H]([C@](C(=O)OCC1=CCN2[C@@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C\c1ccccc1,,0,0.41811889990497275,0.22473824295217018,0.6428571428571429,22 -301,O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)CCc1ccccc1,,0,0.4139990365800689,0.2526676300865976,0.6666666666666666,15 -302,CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,,0,0.4838434635337703,0.26615653646622983,0.75,17 -303,CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)C,,0,0.2871856866954845,0.2128143133045155,0.5,15 -304,C/C=C\1/CC2(C)O[C@@]2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.4101975394212441,0.24497487437185927,0.6551724137931034,5 -305,OC1CCN2C1C(=CC2)COc1ccc[nH]1,,0,0.33947472795272154,0.16052527204727846,0.5,13 -306,COCC1=CCN2C1C(CC2)OC(=O)c1c[nH]cc1,,0,0.18062476037822936,0.12372306570872715,0.30434782608695654,14 -307,CCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,,0,0.40340734734434586,0.07659265265565415,0.48,51 -308,CCC(C(=O)OC1(C)C(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C,,0,0.7407407407407407,0.0,0.7407407407407407,2 -309,CC([C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@]21CO2)(C)O)C,,0,0.6071428571428571,0.0,0.6071428571428571,2 -310,C/C=C(\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C)/C,,0,0.32993862809931546,0.32223528494416276,0.6521739130434783,15 -311,C=CC[N+]12CC[C@H]([C@@H]2C(=CC1)CO)O,,,,,0.17647058823529413,0 -312,CO[C@@H]([C@@](C(=O)OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,,0,0.3155362565930731,0.09622844928927979,0.4117647058823529,6 -313,O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O,,0,0.6641118430278771,0.33588815697212293,1.0,17 -314,O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)[O-],,0,0.392514075111411,0.044985924888589046,0.4375,6 -315,O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.392514075111411,0.044985924888589046,0.4375,6 -316,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],,0,0.45161290322580644,0.0,0.45161290322580644,4 -317,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],,0,0.45161290322580644,0.0,0.45161290322580644,4 -318,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],,0,0.45161290322580644,0.0,0.45161290322580644,4 -319,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],,0,0.45161290322580644,0.0,0.45161290322580644,4 -320,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,,0,0.3558280634692595,0.18471247707128108,0.5405405405405406,3 -321,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,,0,0.322479454744062,0.12913344848174452,0.45161290322580644,6 -322,O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,,0,0.322479454744062,0.12913344848174452,0.45161290322580644,6 -323,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,,0,0.322479454744062,0.12913344848174452,0.45161290322580644,6 -324,O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,,0,0.322479454744062,0.12913344848174452,0.45161290322580644,6 -325,OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)CC,,,,,0.17647058823529413,0 -326,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]2([C@@H](C1=C)C)OC2)(C)O,,0,0.5770711883934554,0.11258398402033776,0.6896551724137931,6 -327,O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3,,0,1.0,0.0,1.0,2 -328,CC[C@H]1C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.2777601480879678,0.19098985191203222,0.46875,15 -329,C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H](C1C)C)(C)O[Si](C(C)(C)C)(C)C,,0,0.7333333333333333,0.0,0.7333333333333333,3 -330,C=C(C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,,0,0.31833785669388703,0.22220268384665348,0.5405405405405406,13 -331,OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(=C)C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C,,0,0.334821549202564,0.20571899133797655,0.5405405405405406,14 -332,OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C(C[C@]1(C)O)C(C)C)CC3,,0,0.5666666666666667,0.0,0.5666666666666667,2 -333,CC[C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)([C@@H](O)C)O,,0,0.4736877675237184,0.25358495974900885,0.7272727272727273,15 -334,CCC(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)(C(O)C)O,,0,0.3350661201125294,0.16493387988747063,0.5,15 -335,OCC1=CC[N@@+]2([C@@]1(O)[C@H](O)CC2)C,,1,0.09022556390977443,0.20977443609022556,0.3,3 -336,O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)CCCC(=O)OCC(Cl)(Cl)Cl,,0,0.27890512117049365,0.1826333403679679,0.46153846153846156,14 -337,C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.44168926772568773,0.21348314606741572,0.6551724137931034,3 -338,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O)\C,,0,0.4510846514322364,0.38224868190109695,0.8333333333333334,5 -339,CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.4411764705882353,0.0,0.4411764705882353,6 -340,CC(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)[O-],,0,0.3329412488765375,0.05594764001235145,0.3888888888888889,6 -341,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])/C,,0,0.6060606060606061,0.0,0.6060606060606061,2 -342,OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.38235294117647056,0.0,0.38235294117647056,5 -343,C/C=C/1\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.5007619047619047,0.28495238095238096,0.7857142857142857,5 -344,OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(CC)C)(C(O)C)O,,0,0.37572603159357276,0.20119704532950414,0.5769230769230769,16 -345,COC(=O)C[C@@](C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(CC)O)(C(C)C)O,,0,0.3788470709879803,0.20735982556374377,0.5862068965517241,15 -346,C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])\C,,0,0.6060606060606061,0.0,0.6060606060606061,2 -347,CC(=CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])C,,0,0.4276345483308861,0.0580797373833996,0.4857142857142857,6 -348,CC[C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])([C@@H](O)C)O,,0,0.4375,0.0,0.4375,3 -349,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3)[O-],,0,0.4411764705882353,0.0,0.4411764705882353,5 -350,CC[C@@]1(O)C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@H]1C)(O)C(C)C)[O-],,0,0.45714285714285713,0.0,0.45714285714285713,3 -351,CC(=O)O[C@]1(C)CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C1,,0,0.2624190262402139,0.20186668804550037,0.4642857142857143,15 -352,CC([C@@]([C@@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)C,,0,0.32849084052446575,0.20997069793707263,0.5384615384615384,14 -353,CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-])C,,0,0.4444444444444444,0.0,0.4444444444444444,2 -354,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O,,0,0.4026744065999043,0.13303987911438145,0.5357142857142857,4 -355,O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](OC(=O)C)C)O,,0,0.3444961359529393,0.17163289630512513,0.5161290322580645,3 -356,OC/C(=C/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)(C(O)C)O)[O-])/C,,0,0.3086691086691087,0.10158730158730159,0.41025641025641024,3 -357,C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/CO,,0,0.5263157894736842,0.0,0.5263157894736842,2 -358,C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO)\C,,0,0.40842588377981576,0.3534788781249461,0.7619047619047619,14 -359,C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C,,0,0.19088709626662162,0.11945773131958531,0.3103448275862069,14 -360,CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,,0,0.42970004905355247,0.3827999509464476,0.8125,19 -361,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O)C,,0,0.41430332922318125,0.2631160256155284,0.6774193548387096,3 -362,CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,,0,0.29642801092094767,0.20357198907905238,0.5,9 -363,ClC[C@@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O,,0,0.5517241379310345,0.0,0.5517241379310345,5 -364,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,,0,0.37075791855203627,0.18806561085972853,0.5588235294117647,3 -365,CC(=O)O[C@H]([C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,,0,0.4,0.0,0.4,5 -366,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)O,,0,0.6296296296296297,0.0,0.6296296296296297,5 -367,O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@@](C1)(C)C[C@]2(C)O)C,,0,0.5517241379310345,0.0,0.5517241379310345,2 -368,COC(C(C(=O)OCC1=CC[N+]2(C1[C@@H](O)CC2)Cc1ccn2c1[C@@H](O)CC2)(C(C)C)O)C,,0,0.13505747126436782,0.1149425287356322,0.25,2 -369,C/C=C(/C(=O)OCC([C@@H]([C@H](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])C)O)C)\C,,0,0.3643910257605883,0.08005341868385614,0.4444444444444444,4 -370,CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)OC(=O)C)C,,0,0.3804416900445574,0.23494292534005798,0.6153846153846154,17 -371,C/C=C/1\CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,1,0.17002243048386723,0.30219979173835504,0.4722222222222222,7 -372,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(OC(=O)C)(C)C)([C@@H](O)C)O)/C,,0,0.40808279940857567,0.26838778882671854,0.6764705882352942,3 -373,CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C,,0,0.4222557152261496,0.04649428477385049,0.46875,6 -374,CC(=O)O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],,0,0.4411764705882353,0.0,0.4411764705882353,6 -375,OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],,0,0.4117647058823529,0.0,0.4117647058823529,5 -376,OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C[C@H]1C)(O)[C@H](Cl)C)CC3,,0,0.3210335073512751,0.21021649264872486,0.53125,17 -377,C/C=C(\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3)/C,,0,0.20203723035226837,0.09208041670655516,0.29411764705882354,4 -378,CC([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C1(C)OC1C)([C@H](O)C)O)C,,0,0.72,0.0,0.72,3 -379,O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)[C@@](C1)(O)C(C)C)CC3,,0,0.40269670882904635,0.2373032911709536,0.64,17 -380,CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C,,0,0.31868755208460314,0.24131244791539688,0.56,14 -381,CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C,,0,0.4741062619725993,0.253166465300128,0.7272727272727273,16 -382,CC(C(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])([C@@H](O)C)O)C,,0,0.39285714285714285,0.0,0.39285714285714285,5 -383,CCC(C(C(=O)OCC1=CCN2C1CCC2)(C(O)C)O)C,,0,0.36864227086287227,0.2313577291371277,0.6,15 -384,CC(=O)O[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)OC(=O)C)C,,0,0.25356101525703156,0.17501041331439698,0.42857142857142855,15 -385,C/C=C(/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C)\C,,1,0.2145326693037673,0.2637282002614501,0.4782608695652174,11 -386,COC(C(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)C)O)C,,0,0.2511265219056322,0.09173062095151062,0.34285714285714286,6 -387,C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2,,1,0.13989019998060295,0.1401098000193971,0.28,14 -388,CC([C@]([C@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)C,,0,0.25511402010043477,0.1734574084709938,0.42857142857142855,13 -389,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)C,,0,0.2968340306519082,0.2838111306384144,0.5806451612903226,13 -390,CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O)C,,0,0.21976108026145935,0.13159027108989202,0.35135135135135137,3 -391,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3,,0,0.576153259626382,0.17384674037361803,0.75,4 -392,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23,,0,0.5978205519910379,0.17995722578674,0.7777777777777778,4 -393,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.0,0.7931034482758622,0.7931034482758621,2 -394,CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,,1,0.35082310439945796,0.6491768956005421,1.0,9 -395,OCC1=CCN(C)CC[C@H](C1=O)O,,1,0.0,0.3103448275862069,0.3103448275862069,2 -396,CN1CC[C@H]2OC(=O)/C(=C/COC(=O)C)/C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,,1,0.0,0.7419354838709677,0.7419354838709677,2 -397,CN1CCC2OC(=O)[C@](O)(C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,,1,0.0,0.65625,0.65625,2 -398,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.2914748790149788,0.41820254033985993,0.7096774193548387,12 -399,OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.0,0.65625,0.65625,2 -400,CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H](C(C(=O)OCC(=CC1)C2=O)(C)C)C,,1,0.1190439711965681,0.6050939598379146,0.7241379310344828,3 -401,CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,,1,0.35082310439945796,0.6491768956005421,1.0,9 -402,CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,1,0.42308336309620165,0.5769166369037984,1.0,9 -403,CN1CCC2OC(=O)C(O)(CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C)C(O)C,,0,0.4056039624423837,0.38011032327190203,0.7857142857142857,11 -404,C=CC1=CC(C)(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,1,0.0,0.5714285714285714,0.5714285714285714,3 -405,CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](Cl)C,,1,0.0,0.6060606060606061,0.6060606060606061,2 -406,C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.07591480671690659,0.49551376471166486,0.5714285714285714,4 -407,C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,1,0.07591480671690659,0.49551376471166486,0.5714285714285714,4 -408,C/C=C\1/C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,,1,0.42308336309620165,0.5769166369037984,1.0,9 -409,CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,,1,0.0,0.7931034482758621,0.7931034482758621,2 -410,C/C=C/1\C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.42308336309620165,0.5769166369037984,1.0,9 -411,CC/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.21786405016534735,0.418499586198289,0.6363636363636364,6 -412,C/C=C\1/C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.42308336309620165,0.5769166369037984,1.0,9 -413,CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,,1,0.0,0.7931034482758621,0.7931034482758621,2 -414,CN1CC[C@H]2OC(=O)C(O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,,1,0.0,0.65625,0.65625,2 -415,CN1CC[C@H]2OC(=O)[C@@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)C(Cl)C,,1,0.2545152517001154,0.46962267933436735,0.7241379310344828,7 -416,CN1CC[C@@H](OC(=O)C)C(=O)C(=CC1)COC(=O)C,,1,0.0,0.5357142857142857,0.5357142857142857,2 -417,CN1CCC(OCc2ccccc2)C(=O)C(=CC1)COCc1ccccc1,,1,0.08058326937835764,0.19214400334891507,0.2727272727272727,3 -418,CN1CC[C@H]2OC(=O)C(C(C)C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,1,0.3060487649274934,0.3491236488656101,0.6551724137931034,9 -419,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+](CC[C@@H](OC1=O)C2=O)([O-])C,,0,0.26284961838309945,0.2093726038391228,0.4722222222222222,9 -420,C/C=C/1\C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,,1,0.2887242266138673,0.5177273862893584,0.8064516129032258,12 -421,CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,,1,0.0,0.65625,0.65625,2 -422,CO[C@@H]1CCN(C)CC=C(C1=O)COC(=O)C([C@H](C[C@@]1(CO)OC1C)C)(C)C,,1,0.0,0.368421052631579,0.3684210526315789,2 -423,CN1CC[C@@H]2OC(=O)[C@@]3(O[C@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,,1,0.0,0.7931034482758621,0.7931034482758621,2 -424,CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(OC(=O)C)C,,1,0.0,0.65625,0.65625,2 -425,CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@@H](O)C,,1,0.0,0.65625,0.65625,2 -426,CN1CC[C@@H]2OC(=O)C(C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,,1,0.3182043508515946,0.3369680629415089,0.6551724137931034,9 -427,CN1CC[C@@H]2OC(=O)C3C(=O)OC(C(=O)OCC(=CC1)C2=O)(C3C)C,,1,0.0,0.5806451612903226,0.5806451612903226,2 -428,C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,,1,0.0,0.7931034482758622,0.7931034482758621,2 -429,CCC12C(=O)O[C@H]3CCN(C)CC=C(C3=O)COC(=O)C([C@@H]2C)(OC1=O)C,,1,0.0,0.5454545454545454,0.5454545454545454,2 -430,CN1CC[C@H]2OC(=O)/C(=C/[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)/C(O)C,,1,0.2063849513981651,0.3936150486018349,0.6,6 -431,C/C=C\1/C(=O)O[C@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,,1,0.2887242266138673,0.5177273862893584,0.8064516129032258,12 -432,C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,,1,0.07591480671690659,0.49551376471166486,0.5714285714285714,4 -433,C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.2569095226717535,0.3882517676508271,0.6451612903225806,8 -434,C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,,1,0.42308336309620165,0.5769166369037984,1.0,9 -435,CN1CC[C@H]2OC(=O)[C@H](C(C)C)[C@]3([C@@](C(=O)OCC(=CC1)C2=O)(C)O)OC3,,1,0.27967159646853734,0.28282840353146266,0.5625,8 -436,CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)[C@H](O)C,,0,0.4056039624423837,0.38011032327190203,0.7857142857142857,11 -437,CN1CCC2OC(=O)[C@]3(C)C(=O)C[C@H]([C@@]3(C(=O)OCC(=CC1)C2=O)C)C,,1,0.0,0.42857142857142855,0.42857142857142855,2 -438,COC(=O)[C@]1(C[C@H]([C@](C(=O)OCC2=CCN(C)CC[C@H](C2=O)O)(O)C)C)O[C@@H]1C,,1,0.35919898044968407,0.43390446782617803,0.7931034482758621,6 -439,O=C1O[C@@H]2CCn3c2c(COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)cc3,,0,0.3333333333333333,0.0,0.3333333333333333,2 -440,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,,0,0.5161290322580645,0.0,0.5161290322580645,2 -441,C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO)/C,,1,0.16605264064301972,0.2185627439723649,0.38461538461538464,10 -442,C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2c3[C@@H](OC1=O)CC(=O)n3cc2,,0,0.2050184780602544,0.17959690655513028,0.38461538461538464,7 -443,C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,0,0.2314319892341658,0.15745689965472315,0.3888888888888889,7 -444,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)[C@H](O)Cn3cc2,,0,0.22587058110020675,0.13524053001090441,0.3611111111111111,8 -445,O=C1OC2CCN3C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3,,0,0.45161290322580644,0.0,0.45161290322580644,2 -446,OCC1CCN2C1C(CC2)OC(=O)[C@]([C@@H](O)C)(C(C)C)O,,0,0.5652173913043478,0.0,0.5652173913043478,3 -447,C/C=C(/C(=O)OC1CC[N+]2(C1C(COC(=O)/C(=C/C)/CO)CC2)[O-])\C,,0,0.27586206896551724,0.0,0.27586206896551724,4 -448,CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C,,,,,0.21052631578947367,1 -449,O=C(c1ccc2c(c1)OCO2)OC[C@@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)c1ccc2c(c1)OCO2,,0,0.24862605748457947,0.02410121524269327,0.2727272727272727,22 -450,COc1c(OC)cc(cc1OC)C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,,0,0.38152445466477075,0.053258154030881424,0.43478260869565216,7 -451,CC(CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,,0,0.35294117647058826,0.0,0.35294117647058826,5 -452,O=C(Cc1ccccc1)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,,0,0.4444444444444444,0.0,0.4444444444444444,6 -453,CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C,,0,0.19346090033327598,0.11088692575368057,0.30434782608695654,13 -454,O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)C,,0,0.3,0.0,0.3,3 -455,O=C(c1ccc(cc1)[N+](=O)[O-])OCC1CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],,1,0.08728220499428213,0.3475004037013701,0.43478260869565216,160 -456,OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)nc1OC1CCn2c1c(CO)cc2,,0,0.3325804063739723,0.08677443233570513,0.41935483870967744,34 -457,O=C1C=C(C)C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,,0,0.24238778588656382,0.09094554744676954,0.3333333333333333,6 -458,CC(=CC(=O)OCc1ccn2c1[C@@H](CC2)OC(=O)C=C(C)C)C,,,,,0.14285714285714285,0 -459,CC=C(C(=O)OC1CC[N+]2(C1C(COC(=O)C(=CC)CO)CC2)[O-])C,,0,0.27586206896551724,0.0,0.27586206896551724,4 -460,CC=C(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO)C,,1,0.16605264064301972,0.2185627439723649,0.38461538461538464,10 -461,O=C1OC2CC[N+]3(C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3)C(=O)C(F)(F)F,,0,0.32432432432432434,0.0,0.32432432432432434,2 -462,O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]2(O[C@](C1)(C)CC2C)C,,,,,0.3,1 -463,O=C1OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@@H]([C@H](C1)C(C)C)C)(O)C(C)C,,0,0.3414355991903345,0.08713582938109406,0.42857142857142855,4 -464,COC(=O)C1C(O)C(=O)N2C1C(CC2)OC(=O)c1ccccc1,,0,0.2857142857142857,0.0,0.2857142857142857,10 -465,O=C1C=C(C)CC(C)C(C)(O)C(=O)OCC2C3C(O1)CCN3CC2,,0,0.24238778588656382,0.09094554744676954,0.3333333333333333,6 -466,CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,,0,0.2050184780602544,0.17959690655513028,0.38461538461538464,7 -467,CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C=C(C)C,,,,,0.1702127659574468,0 -468,COC1CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2,,0,0.2849614971954748,0.059866089011421826,0.3448275862068966,5 -469,C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,,1,0.0,0.48484848484848486,0.48484848484848486,4 -470,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,,0,0.28541894705141524,0.19942953779706965,0.48484848484848486,11 -471,C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)C=C(C)C,,,,,0.1702127659574468,0 -472,O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O,,0,0.37037037037037035,0.0,0.37037037037037035,6 -473,C/C=C(/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)\C,,1,0.16605264064301972,0.2185627439723649,0.38461538461538464,10 -474,C/C=C(\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)/C,,1,0.16605264064301972,0.2185627439723649,0.38461538461538464,10 -475,C/C=C/1\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2O,,0,0.28541894705141524,0.19942953779706965,0.48484848484848486,11 -476,C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,,0,0.2050184780602544,0.17959690655513028,0.38461538461538464,7 -477,C/C=C(/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,,1,0.1753017055600025,0.19969829443999756,0.375,11 -478,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C,,1,0.1357470222047939,0.23925297779520616,0.375,9 -479,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C,,1,0.1357470222047939,0.23925297779520616,0.375,9 -480,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO)\C,,1,0.16605264064301972,0.2185627439723649,0.38461538461538464,10 -481,OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C)O,,1,0.12145387558452601,0.178546124415474,0.3,10 -482,C/C=C(\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)/C,,1,0.13436751238719005,0.18706105904138143,0.32142857142857145,10 -483,OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)O,,1,0.12145387558452601,0.178546124415474,0.3,10 -484,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)\C,,1,0.13436751238719005,0.18706105904138143,0.32142857142857145,10 -485,O=C(OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,,0,0.2813037064075071,0.09964867454487383,0.38095238095238093,8 -486,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,0,0.23238781506425973,0.13904075636431174,0.37142857142857144,8 -487,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C,,0,0.2697481321688669,0.20084010312525077,0.47058823529411764,11 -488,C/C=C(\C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)/COC(=O)/C(=C/C)/C,,,,,0.18604651162790697,0 -489,C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)/C(=C/C)/C,,,,,0.18604651162790697,0 -490,CO[C@H]([C@@](C(O)(C)C)(C(=O)OCc1ccn2c1[C@H](CC2)OC(=O)/C(=C/C)/C)O)C,,,,,0.4358974358974359,1 -491,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,,0,0.5161290322580645,0.0,0.5161290322580645,2 -492,COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)c1ccccc1,,0,0.27727074680713043,0.022729253192869538,0.3,12 -493,COC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1OC(=O)[C@H](c1ccccc1)OC)OC(=O)c1ccccc1,,0,0.2222222222222222,0.0,0.2222222222222222,2 -494,C/C=C(\C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)/COC(=O)CC(O)(C)C,,1,0.11189976099080176,0.22143357234253155,0.3333333333333333,9 -495,O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,,0,0.24238778588656382,0.09094554744676954,0.3333333333333333,6 -496,ClC[N@+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)C[C@@]1(O[C@@](C(=O)OC3)(C)[C@@H](C1)C)C,,,,,0.18518518518518517,0 -497,O=C1O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,,0,0.2903225806451613,0.0,0.2903225806451613,2 -498,ClC[N+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)/C=C(/C)\C[C@H]([C@@](C(=O)OC3)(C)O)C,,0,0.1706896551724138,0.10431034482758621,0.275,3 -499,CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3,,0,0.19889351056148233,0.07383376216579035,0.2727272727272727,4 -500,CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CC[N+]3([C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3)[O-],,0,0.14889045237597215,0.08366768715891154,0.23255813953488372,3 -501,COC(=O)C[C@H]1C[C@H]2[C@H]3N1CC[C@H]3OC(=O)/C=C(\C[C@H]([C@@](C(=O)OC2)(C)O)C)/C,,0,0.2223866195882423,0.04590606333858698,0.2682926829268293,5 -502,c1ccc(cc1)COC[C@H]1CCN2[C@H]1[C@H](OCc1ccccc1)CC2,,1,0.09174311926605504,0.2023745277927685,0.29411764705882354,3 -503,O[C@H]1CN2[C@H]([C@H]1C(=O)O)[C@H](CC2)OC1CCCCO1,,,,,0.16,0 -504,CCOC(=O)[C@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC(C)(C)C,,0,0.23809523809523808,0.0,0.23809523809523808,4 -505,C/C=C/1\CC(=C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,1,0.0,0.3888888888888889,0.3888888888888889,4 -506,O=C1O[C@H]2[C@H]3[C@]1(CO[Si](C(C)(C)C)(C)C)[C@H](CN3CC2)c1ccccc1,,,,,0.2,0 -507,O=C(c1ccccc1)OC[C@@]12C(=O)O[C@H]3[C@@H]1N(C[C@@H]2c1ccccc1)CC3,,0,0.23857612892124735,0.03415114380602534,0.2727272727272727,16 -508,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C,,0,0.27586206896551724,0.0,0.27586206896551724,4 -509,COCO[C@H]1CN2[C@H]([C@@H]1OCOC)[C@H]([C@@H]([C@H]2C(=O)OCC)C(=O)OC)C(=O)OC,,,,,0.20833333333333334,1 -510,COC(=O)C1(CCN2C1C(CC2)OCc1ccccc1[NH+](O)[O-])[Se]c1ccccc1,,,,,0.1724137931034483,0 -511,O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CC[NH+]3CC2,,0,0.1861101861101861,0.0703000703000703,0.2564102564102564,4 -512,C[Si](CCOCOC[C@H]1CCN2[C@@H]1[C@@H](OCOCC[Si](C)(C)C)CC2)(C)C,,,,,0.14285714285714285,0 -513,COC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@@H](OC(C)(C)C)[C@@H](C2)OC(C)(C)C,,,,,0.19230769230769232,0 -514,C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O,,1,0.0,0.48484848484848486,0.48484848484848486,4 -515,C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C,,0,0.2697481321688669,0.20084010312525077,0.47058823529411764,11 -516,C/C=C(/C(=O)OCc1ccn2c1C(OC(=O)/C(=C/C)/C)CC2OC(=O)C)\COC(=O)/C(=C/C)/C,,,,,0.18604651162790697,0 -517,C/C=C\1/CC(C)C(C)(O)C(=O)OCC2C3(C(OC1=O)CCN3CC2)C,,0,0.3033094778430253,0.19669052215697466,0.5,12 -518,C/C=C/1\C[C@H](C)[C@H](C)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3CC2,,0,0.17579124542645136,0.08736664931039075,0.2631578947368421,6 -519,CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CC[NH+]3CC2)C,,0,0.2716908989497884,0.1568805296216402,0.42857142857142855,8 -520,CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CCN3CC2)C,,0,0.3033094778430253,0.19669052215697466,0.5,12 -521,O=C1C/C=C\C(=O)OCC2C3C(O1)CCN3CC2,,,,,0.21428571428571427,1 -522,CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C(=CC)C,,,,,0.18604651162790697,0 -523,OC/C(=C/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)/C,,1,0.1522368757498869,0.24062026710725595,0.39285714285714285,9 -524,CO[C@H]1CN2[C@H]3[C@H]1COC(=O)[C@@](C)(O)[C@@H](C)C(CC(=O)O[C@H]3CC2)C,,0,0.25,0.0,0.25,4 -525,O=C1OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@](CC(=O)O[C@@H]([C@@H](C1)C(C)C)C)(O)C(C)C,,0,0.3414355991903345,0.08713582938109406,0.42857142857142855,4 -526,C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C,,0,0.22528309084527148,0.10805024248806182,0.3333333333333333,6 -527,C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C,,0,0.22528309084527148,0.10805024248806182,0.3333333333333333,6 -528,OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,,,,,0.15,0 -529,CC(=O)O[C@@H]1CCN2[C@@H]1[C@@H](COC(=O)C=C(C)C)CC2,,,,,0.20689655172413793,1 -530,OC[C@@H]1CCN2C1[C@H](CC2)OC(=O)Cc1ccccc1,,0,0.3888888888888889,0.0,0.3888888888888889,7 -531,O=C(Cc1ccccc1)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C,,0,0.42857142857142855,0.0,0.42857142857142855,5 -532,CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C,,0,0.3225806451612903,0.0,0.3225806451612903,4 -533,CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,,0,0.32,0.0,0.32,4 -534,CCC(C(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C)C,,0,0.29411764705882354,0.0,0.29411764705882354,5 -535,CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)(O)C)C,,0,0.19008368427942435,0.09563060143486131,0.2857142857142857,9 -536,CC(=O)O[C@@]([C@@H](OC(=O)C)C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)C,,0,0.17590836780146357,0.09075829886520309,0.26666666666666666,9 -537,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C)C,,0,0.42857142857142855,0.0,0.42857142857142855,5 -538,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(O)C)C,,0,0.3225806451612903,0.0,0.3225806451612903,3 -539,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(OC(=O)C)C)C,,0,0.28125,0.0,0.28125,4 -540,CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C(CC)C)C)(O)C)C,,0,0.3448275862068966,0.0,0.3448275862068966,3 -541,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)[C@]([C@@H](O)C)(O)C,,0,0.4,0.0,0.4,4 -542,OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,,0,0.19325159947196072,0.1400817338613726,0.3333333333333333,12 -543,CC(=O)O[C@@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,,0,0.32,0.0,0.32,4 -544,O=C(c1ccccc1O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C,,0,0.294962786717139,0.09213398747640943,0.3870967741935484,8 -545,CCC(C(=O)O[C@@H]1CCN2C1[C@@H](CO)CC2)C,,0,0.23076923076923078,0.0,0.23076923076923078,2 -546,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C)\C,,0,0.18562733733196657,0.15647792582592823,0.34210526315789475,10 -547,C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(O)C)(O)C)\C,,0,0.2828963816929378,0.13089672175533804,0.41379310344827586,9 -548,OC[C@H]1C(O)CN2[C@H]1[C@@H](CC2)OC(=O)C(C(=O)C)C,,,,,0.16666666666666666,0 -549,CCNC(=O)OCc1ccn2c1C(CC2)OC(=O)NCC,,,,,0.125,0 -550,CCOC(=O)C1C(OC(=O)C)CN2C1C(CC2)OC(=O)C,,0,0.22938161597212917,0.1456183840278708,0.375,10 -551,C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])\C,,0,0.27586206896551724,0.0,0.27586206896551724,4 -552,O=C1O[C@@H]2CC[N+]3([C@@H]2[C@]2(COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)O[C@@H]2C3)C(=O)C(F)(F)F,,0,0.32432432432432434,0.0,0.32432432432432434,2 -553,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C,,0,0.27586206896551724,0.0,0.27586206896551724,4 -554,C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H]3[C@H](OC1=O)CCN3C[C@H]2O,,0,0.28541894705141524,0.19942953779706965,0.48484848484848486,11 -555,CCOCc1ccn2c1[C@H](OCC)CC2,,,,,0.16666666666666666,0 -556,C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])/C,,0,0.27586206896551724,0.0,0.27586206896551724,4 -557,CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)C=C(C[C@H]1C)C)CC3,,0,0.19889351056148233,0.07383376216579035,0.2727272727272727,4 -558,O=C1C=C(C)C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,,0,0.24238778588656382,0.09094554744676954,0.3333333333333333,6 -559,O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O,,0,0.35294117647058826,0.0,0.35294117647058826,3 -560,CC(=O)O[C@@]1(C)C(=O)OCc2ccn3c2[C@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3=O,,0,0.1424698795180723,0.13253012048192772,0.275,2 -561,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@@H]3[C@H](OC1=O)CC[N+]3([O-])CC2,,0,0.27973583066676294,0.14883559790466563,0.42857142857142855,8 -562,C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CC(=O)n3cc2,,0,0.22587058110020675,0.13524053001090441,0.3611111111111111,8 -563,C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,,1,0.0,0.37142857142857144,0.37142857142857144,4 -564,O=C1OC2CCN3[C@@H]2C(CC3)COC(=O)[C@@]2([C@H](C1(O)C[C@@H]2C)C)C,,,,,0.35714285714285715,1 -565,CC([C@@H]1C(=O)O[C@@H]2CCn3c2c(COC(=O)[C@]([C@@]1(C)O)(C)O)cc3)C,,0,0.25,0.0,0.25,2 -566,CCC(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C)C,,0,0.42857142857142855,0.0,0.42857142857142855,5 -567,OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,,0,0.19325159947196072,0.1400817338613726,0.3333333333333333,12 -568,CCOC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@H](CC2)OC1CCCCO1,,,,,0.2,0 -569,CCOC(=O)[C@@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC1CCCCO1,,,,,0.2,0 -570,CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O,,0,0.16779414144683608,0.0754491017964072,0.24324324324324326,3 -571,CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O,,,,,0.21212121212121213,1 -572,OCC1CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.32142857142857145,0.0,0.32142857142857145,5 -573,CC(=O)OC[C@H]1[C@H](OC(=O)C)CN2[C@@H]1[C@H](OC(=O)C)[C@H](C2)OC(=O)C,,0,0.15904251109501227,0.1076241555716544,0.26666666666666666,12 -574,CC(=O)O[C@@H]1CN2[C@@H]([C@H]1COC(=O)C(C)(C)C)[C@@H]([C@H](C2)OC(C)(C)C)OC(C)(C)C,,,,,0.19047619047619047,0 -575,OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C,,0,0.18070818070818073,0.12698412698412698,0.3076923076923077,2 -576,CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C,,0,0.5,0.0,0.5,4 -577,CC(=O)O[C@@H]([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O)C,,0,0.6349160536992446,0.07936966058646965,0.7142857142857143,6 -578,CC([C@](C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])(C(O)C)O)C,,0,0.4583333333333333,0.0,0.4583333333333333,3 -579,CC([C@](C(=O)OC[C@H]1CCN2[C@H]1CCC2)(C(O)C)O)C,,0,1.0,0.0,1.0,3 -580,CCC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,,0,0.720294758183646,0.07970524181635409,0.8,7 -581,CC([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C,,0,1.0,0.0,1.0,3 -582,CCC(C(C(=O)OCC1CCN2C1CCC2)O)(O)C,,,,,0.36,1 -583,CC=C(C(=O)OCC1C(O)CN2C1CCC2)C,,0,0.21254987676119555,0.04670938249806371,0.25925925925925924,5 -584,CCC(C(C(=O)OCC1CCN2C1CCC2)(CC(C)C)O)O,,0,0.5652173913043478,0.0,0.5652173913043478,2 -585,C[C@@H]([C@](C(O)(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O,,0,0.5248226950354609,0.14184397163120568,0.6666666666666666,3 -586,CC(=O)OC[C@@H]1CCN2[C@H]1CCC2,,0,0.3206757958623697,0.15300841466394602,0.47368421052631576,12 -587,CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)C,,0,0.3568889756859682,0.052201933404940934,0.4090909090909091,8 -588,CC[C@]([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)(O)C,,,,,0.18518518518518517,0 -589,CCCC(=O)OCC1CCN2C1CCC2,,0,0.40332699717012144,0.025244431401307093,0.42857142857142855,30 -590,C/C=C(\C(=O)OC[C@@H]1CCN2[C@H]1CCC2)/C,,0,0.2718341741846228,0.01983249248204389,0.2916666666666667,15 -591,C/C=C(\C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)/C,,0,0.3146477834041129,0.13362807866485268,0.4482758620689655,6 -592,C/C=C(/C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)\C,,0,0.3146477834041129,0.13362807866485268,0.4482758620689655,6 -593,O=C(C(O)C)OC[C@@H]1CCN2[C@H]1CCC2,,0,0.30201140044697783,0.12656002812445066,0.42857142857142855,5 -594,C/C=C(/C(=O)OC[C@@H]1CCN2[C@H]1CCC2)\C,,0,0.2718341741846228,0.01983249248204389,0.2916666666666667,15 -595,C=C[C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,,,,,0.391304347826087,1 -596,CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,,,,,0.5238095238095238,1 -597,CCC(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C,,0,0.3529411764705882,0.14705882352941177,0.5,2 -598,CCC(C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)C,,0,0.46153846153846156,0.0,0.46153846153846156,3 -599,C/C=C(/C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)\C,,0,0.28983546134936516,0.15460898309507934,0.4444444444444444,8 -600,COC(=O)[C@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(CC(C)C)O,,0,0.4077460687245195,0.09225393127548048,0.5,5 -601,CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2,,1,0.11036848723415887,0.13963151276584113,0.25,7 -602,C/C=C(\C(=O)OC[C@H]1[C@@H](O)CN2C1CCC2)/C,,0,0.21254987676119555,0.04670938249806371,0.25925925925925924,5 diff --git a/pyrrolizidine-alkaloids/mp2d/tensorflow/prediction-v5-ext-ext-Padel-2D.ipynb b/pyrrolizidine-alkaloids/mp2d/tensorflow/prediction-v5-ext-ext-Padel-2D.ipynb new file mode 100644 index 0000000..b04a6cd --- /dev/null +++ b/pyrrolizidine-alkaloids/mp2d/tensorflow/prediction-v5-ext-ext-Padel-2D.ipynb @@ -0,0 +1,1066 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 24, + "metadata": {}, + "outputs": [], + "source": [ + "from keras import optimizers, regularizers\n", + "from keras.layers import Dense, Dropout, Input\n", + "from keras.models import Model, Sequential\n", + "from random import shuffle\n", + "from scipy import interp\n", + "from sklearn.linear_model import LogisticRegression\n", + "from scipy.stats.mstats import gmean\n", + "from sklearn.ensemble import RandomForestClassifier\n", + "from sklearn.metrics import roc_curve, auc\n", + "from sklearn.model_selection import StratifiedKFold, train_test_split\n", + "from sklearn.preprocessing import QuantileTransformer\n", + "import contextlib\n", + "import glob\n", + "import gzip\n", + "import h5py\n", + "import keras\n", + "import numpy as np\n", + "import os\n", + "import pandas as pd\n", + "import pylab as plt\n", + "import random\n", + "import scipy\n", + "import sklearn\n", + "import tensorflow as tf\n", + "from sklearn.ensemble import RandomForestClassifier\n", + "from sklearn.datasets import make_classification\n", + "from sklearn.svm import SVC\n", + "\n", + "\n", + "\n", + "random_state = np.random.RandomState(0)\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": true + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": {}, + "outputs": [], + "source": [ + "X_f_ext = '/home/drewe/notebooks/genotox/mutagenicity-fingerprints.csv'\n", + "\n", + "X = pd.read_csv(X_f_ext,sep=',')\n", + "X['Mutagenicity_bin'] = np.int32(X['Mutagenicity'] == 'mutagenic')\n", + "del X['Mutagenicity']\n", + "\n", + "\n", + "y = X['Mutagenicity_bin'].values\n", + "del X['Mutagenicity_bin']\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "(8309, 9638)\n", + "(8309,)\n", + "(602, 9638)\n" + ] + } + ], + "source": [ + "\n", + "\n", + "'''\n", + "X_f_ext = '/home/drewe/notebooks/genotox/mutagenicity-mod-2.csv'\n", + "X = pd.read_csv(X_f_ext,sep=',')\n", + "\n", + "y = np.int32(X['Mutagenicity'] == 'mutagenic')\n", + "del X['Mutagenicity']\n", + "\n", + "'''\n", + "\n", + "x_pad = pd.read_csv('/home/drewe/notebooks/genotox/pa-fingerprints.csv', sep=',', decimal='.')\n", + "selected_cols = list(set(x_pad.columns.tolist()).intersection(set(X.columns.tolist())))\n", + "selected_cols.remove('Canonical SMILES')\n", + "X = np.float64(X[selected_cols].values)\n", + "x_pad = np.float64(x_pad[selected_cols].values)\n", + "print(X.shape)\n", + "print(y.shape)\n", + "print(x_pad.shape)\n", + "\n", + "names =pd.read_csv('/home/drewe/notebooks/genotox/pa-fingerprints.csv', sep=',', decimal='.')['Canonical SMILES'].values\n", + "#X_norm = QuantileTransformer(output_distribution='uniform').fit_transform(X.values.T).T\n", + "\n", + "\n", + "#X = pd.merge(X_ext,X[['Canonical SMILES','Mutagenicity_bin']], right_on='Canonical SMILES', left_on='Name')\n", + "#X = np.float64(X.values[:,1:])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": true + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + ">>\n", + ".\n", + ">>\n", + ".\n", + ">>\n", + ".\n", + ">>\n", + ".\n", + ">>\n", + ".\n" + ] + } + ], + "source": [ + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "for mod in range(5):\n", + " print('>>')\n", + " curr_try = 0\n", + " while curr_try <10:\n", + " print('.')\n", + "\n", + " model = Sequential()\n", + " model.add(Dense(64, input_dim=X.shape[1], activation='relu'))\n", + " model.add(Dense(64, activation='relu'))\n", + " model.add(Dense(64, activation='relu'))\n", + " model.add(Dense(64, activation='relu'))\n", + " model.add(Dense(1, activation='sigmoid'))\n", + " # Compile model\n", + " opt = keras.optimizers.Adam(epsilon=None, amsgrad=True)\n", + " model.compile(loss='binary_crossentropy', optimizer=opt, metrics=['accuracy'])\n", + "\n", + " # Fit the model\n", + " history = model.fit(X, y, epochs=50, batch_size=64, verbose=0)\n", + " if history.history['acc'][-1] > 0.53:\n", + " break\n", + " else:\n", + " curr_try += 1\n", + "\n", + " # Fit the model\n", + " probas_ = model.predict(x_pad)\n", + " prbs.append(probas_)\n", + "# Average the predictions\n", + "probas_ = np.mean(np.hstack(prbs), axis=1)\n", + "results = probas_\n", + "\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.nn.v5-ext-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 29, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 30, + "metadata": { + "scrolled": true + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + ">>\n", + ".\n", + "Epoch 1/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2378 - acc: 0.9183\n", + "Epoch 2/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2365 - acc: 0.9184\n", + "Epoch 3/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2351 - acc: 0.9189\n", + "Epoch 4/50\n", + "8309/8309 [==============================] - 1s 166us/step - loss: 0.2337 - acc: 0.9200\n", + "Epoch 5/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2325 - acc: 0.9210\n", + "Epoch 6/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2312 - acc: 0.9215\n", + "Epoch 7/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2300 - acc: 0.9224\n", + "Epoch 8/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2288 - acc: 0.9235\n", + "Epoch 9/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2277 - acc: 0.9244\n", + "Epoch 10/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2265 - acc: 0.9242\n", + "Epoch 11/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2254 - acc: 0.9249\n", + "Epoch 12/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2243 - acc: 0.9253\n", + "Epoch 13/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2232 - acc: 0.9251\n", + "Epoch 14/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2222 - acc: 0.9256\n", + "Epoch 15/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2212 - acc: 0.9256\n", + "Epoch 16/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2202 - acc: 0.9265\n", + "Epoch 17/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2192 - acc: 0.9259\n", + "Epoch 18/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2182 - acc: 0.9266\n", + "Epoch 19/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2173 - acc: 0.9266\n", + "Epoch 20/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2164 - acc: 0.9267\n", + "Epoch 21/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2154 - acc: 0.9267\n", + "Epoch 22/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2146 - acc: 0.9269\n", + "Epoch 23/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2137 - acc: 0.9268\n", + "Epoch 24/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2128 - acc: 0.9271\n", + "Epoch 25/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2120 - acc: 0.9275\n", + "Epoch 26/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2112 - acc: 0.9274\n", + "Epoch 27/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2104 - acc: 0.9279\n", + "Epoch 28/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2096 - acc: 0.9282\n", + "Epoch 29/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2088 - acc: 0.9282\n", + "Epoch 30/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2080 - acc: 0.9275\n", + "Epoch 31/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2073 - acc: 0.9288\n", + "Epoch 32/50\n", + "8309/8309 [==============================] - 1s 158us/step - loss: 0.2065 - acc: 0.9291\n", + "Epoch 33/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2058 - acc: 0.9292\n", + "Epoch 34/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2050 - acc: 0.9296\n", + "Epoch 35/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2043 - acc: 0.9296\n", + "Epoch 36/50\n", + "8309/8309 [==============================] - 1s 158us/step - loss: 0.2037 - acc: 0.9309\n", + "Epoch 37/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2030 - acc: 0.9303\n", + "Epoch 38/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2023 - acc: 0.9309\n", + "Epoch 39/50\n", + "8309/8309 [==============================] - 1s 158us/step - loss: 0.2016 - acc: 0.9306\n", + "Epoch 40/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2010 - acc: 0.9310\n", + "Epoch 41/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2003 - acc: 0.9315\n", + "Epoch 42/50\n", + "8309/8309 [==============================] - 1s 158us/step - loss: 0.1997 - acc: 0.9319\n", + "Epoch 43/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1991 - acc: 0.9322\n", + "Epoch 44/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.1984 - acc: 0.9312\n", + "Epoch 45/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.1978 - acc: 0.9320\n", + "Epoch 46/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.1972 - acc: 0.9327\n", + "Epoch 47/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1967 - acc: 0.9321\n", + "Epoch 48/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.1961 - acc: 0.9328\n", + "Epoch 49/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.1955 - acc: 0.9332\n", + "Epoch 50/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.1950 - acc: 0.9333\n", + ">>\n", + ".\n", + "Epoch 1/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2377 - acc: 0.9189\n", + "Epoch 2/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2363 - acc: 0.9190\n", + "Epoch 3/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2350 - acc: 0.9197\n", + "Epoch 4/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2337 - acc: 0.9197\n", + "Epoch 5/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2324 - acc: 0.9214\n", + "Epoch 6/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2312 - acc: 0.9219\n", + "Epoch 7/50\n", + "8309/8309 [==============================] - 1s 165us/step - loss: 0.2299 - acc: 0.9230\n", + "Epoch 8/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2287 - acc: 0.9230\n", + "Epoch 9/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2276 - acc: 0.9233\n", + "Epoch 10/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2264 - acc: 0.9237\n", + "Epoch 11/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2253 - acc: 0.9241\n", + "Epoch 12/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2242 - acc: 0.9242\n", + "Epoch 13/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2231 - acc: 0.9256\n", + "Epoch 14/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2221 - acc: 0.9256\n", + "Epoch 15/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2211 - acc: 0.9256\n", + "Epoch 16/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2201 - acc: 0.9262\n", + "Epoch 17/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2191 - acc: 0.9257\n", + "Epoch 18/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2182 - acc: 0.9266\n", + "Epoch 19/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2172 - acc: 0.9265\n", + "Epoch 20/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2162 - acc: 0.9262\n", + "Epoch 21/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2154 - acc: 0.9263\n", + "Epoch 22/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2144 - acc: 0.9266\n", + "Epoch 23/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2136 - acc: 0.9268\n", + "Epoch 24/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2127 - acc: 0.9271\n", + "Epoch 25/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2119 - acc: 0.9279\n", + "Epoch 26/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2110 - acc: 0.9275\n", + "Epoch 27/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2102 - acc: 0.9277\n", + "Epoch 28/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2095 - acc: 0.9282\n", + "Epoch 29/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2087 - acc: 0.9279\n", + "Epoch 30/50\n", + "8309/8309 [==============================] - 1s 164us/step - loss: 0.2079 - acc: 0.9285\n", + "Epoch 31/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2072 - acc: 0.9289\n", + "Epoch 32/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.2064 - acc: 0.9297\n", + "Epoch 33/50\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2057 - acc: 0.9300\n", + "Epoch 34/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2049 - acc: 0.9300\n", + "Epoch 35/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2043 - acc: 0.9302\n", + "Epoch 36/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2036 - acc: 0.9313\n", + "Epoch 37/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2029 - acc: 0.9307\n", + "Epoch 38/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2022 - acc: 0.9310\n", + "Epoch 39/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2015 - acc: 0.9308\n", + "Epoch 40/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2009 - acc: 0.9318\n", + "Epoch 41/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2002 - acc: 0.9313\n", + "Epoch 42/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1996 - acc: 0.9312\n", + "Epoch 43/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1990 - acc: 0.9326\n", + "Epoch 44/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.1984 - acc: 0.9326\n", + "Epoch 45/50\n", + "8309/8309 [==============================] - 1s 163us/step - loss: 0.1978 - acc: 0.9318\n", + "Epoch 46/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1972 - acc: 0.9324\n", + "Epoch 47/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.1966 - acc: 0.9326\n", + "Epoch 48/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.1960 - acc: 0.9327\n", + "Epoch 49/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.1954 - acc: 0.9333\n", + "Epoch 50/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.1949 - acc: 0.9332\n", + ">>\n", + ".\n", + "Epoch 1/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2377 - acc: 0.9179\n", + "Epoch 2/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2363 - acc: 0.9186\n", + "Epoch 3/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2350 - acc: 0.9200\n", + "Epoch 4/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2337 - acc: 0.9203\n", + "Epoch 5/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2323 - acc: 0.9198\n", + "Epoch 6/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2311 - acc: 0.9229\n", + "Epoch 7/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2299 - acc: 0.9225\n", + "Epoch 8/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2287 - acc: 0.9232\n", + "Epoch 9/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2276 - acc: 0.9239\n", + "Epoch 10/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2264 - acc: 0.9235\n", + "Epoch 11/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2253 - acc: 0.9249\n", + "Epoch 12/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2242 - acc: 0.9249\n", + "Epoch 13/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2231 - acc: 0.9254\n", + "Epoch 14/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2221 - acc: 0.9261\n", + "Epoch 15/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2211 - acc: 0.9266\n", + "Epoch 16/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2200 - acc: 0.9261\n", + "Epoch 17/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2191 - acc: 0.9263\n", + "Epoch 18/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2181 - acc: 0.9260\n", + "Epoch 19/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2172 - acc: 0.9265\n", + "Epoch 20/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2162 - acc: 0.9271\n", + "Epoch 21/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2154 - acc: 0.9272\n", + "Epoch 22/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2145 - acc: 0.9263\n", + "Epoch 23/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2136 - acc: 0.9277\n", + "Epoch 24/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2128 - acc: 0.9273\n", + "Epoch 25/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2119 - acc: 0.9275\n", + "Epoch 26/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2111 - acc: 0.9277\n", + "Epoch 27/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2102 - acc: 0.9283\n", + "Epoch 28/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2095 - acc: 0.9283\n", + "Epoch 29/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2087 - acc: 0.9284\n", + "Epoch 30/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2080 - acc: 0.9284\n", + "Epoch 31/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2072 - acc: 0.9286\n", + "Epoch 32/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2064 - acc: 0.9295\n", + "Epoch 33/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2057 - acc: 0.9291\n", + "Epoch 34/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2050 - acc: 0.9297\n", + "Epoch 35/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2043 - acc: 0.9298\n", + "Epoch 36/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2036 - acc: 0.9300\n", + "Epoch 37/50\n", + "8309/8309 [==============================] - 1s 168us/step - loss: 0.2029 - acc: 0.9314\n", + "Epoch 38/50\n", + "8309/8309 [==============================] - 1s 168us/step - loss: 0.2022 - acc: 0.9310\n", + "Epoch 39/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2016 - acc: 0.9304\n", + "Epoch 40/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2009 - acc: 0.9316\n", + "Epoch 41/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2003 - acc: 0.9320\n", + "Epoch 42/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1996 - acc: 0.9319\n", + "Epoch 43/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1990 - acc: 0.9324\n", + "Epoch 44/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.1984 - acc: 0.9316\n", + "Epoch 45/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1978 - acc: 0.9326\n", + "Epoch 46/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1972 - acc: 0.9326\n", + "Epoch 47/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.1966 - acc: 0.9327\n", + "Epoch 48/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1960 - acc: 0.9325\n", + "Epoch 49/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1954 - acc: 0.9325\n", + "Epoch 50/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.1949 - acc: 0.9340\n", + ">>\n", + ".\n", + "Epoch 1/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2378 - acc: 0.9180\n", + "Epoch 2/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2365 - acc: 0.9188\n", + "Epoch 3/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2351 - acc: 0.9196\n", + "Epoch 4/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2338 - acc: 0.9208\n", + "Epoch 5/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2325 - acc: 0.9214\n", + "Epoch 6/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2313 - acc: 0.9212\n", + "Epoch 7/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2300 - acc: 0.9223\n", + "Epoch 8/50\n", + "8309/8309 [==============================] - 1s 162us/step - loss: 0.2289 - acc: 0.9226\n", + "Epoch 9/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2277 - acc: 0.9229\n", + "Epoch 10/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2266 - acc: 0.9236\n", + "Epoch 11/50\n", + "8309/8309 [==============================] - 1s 161us/step - loss: 0.2254 - acc: 0.9238\n", + "Epoch 12/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2244 - acc: 0.9248\n", + "Epoch 13/50\n", + "8309/8309 [==============================] - 1s 160us/step - loss: 0.2233 - acc: 0.9251\n", + "Epoch 14/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2222 - acc: 0.9257\n", + "Epoch 15/50\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2212 - acc: 0.9253\n", + "Epoch 16/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2202 - acc: 0.9261\n", + "Epoch 17/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2192 - acc: 0.9259\n", + "Epoch 18/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2183 - acc: 0.9261\n", + "Epoch 19/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2173 - acc: 0.9263\n", + "Epoch 20/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2164 - acc: 0.9267\n", + "Epoch 21/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2155 - acc: 0.9265\n", + "Epoch 22/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2146 - acc: 0.9267\n", + "Epoch 23/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2137 - acc: 0.9265\n", + "Epoch 24/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2129 - acc: 0.9269\n", + "Epoch 25/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2120 - acc: 0.9275\n", + "Epoch 26/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2112 - acc: 0.9275\n", + "Epoch 27/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2103 - acc: 0.9279\n", + "Epoch 28/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2096 - acc: 0.9277\n", + "Epoch 29/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2088 - acc: 0.9283\n", + "Epoch 30/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2080 - acc: 0.9289\n", + "Epoch 31/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2073 - acc: 0.9289\n", + "Epoch 32/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2066 - acc: 0.9295\n", + "Epoch 33/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2058 - acc: 0.9292\n", + "Epoch 34/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2051 - acc: 0.9297\n", + "Epoch 35/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2044 - acc: 0.9298\n", + "Epoch 36/50\n", + "8309/8309 [==============================] - 1s 153us/step - loss: 0.2037 - acc: 0.9307\n", + "Epoch 37/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2030 - acc: 0.9304\n", + "Epoch 38/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2024 - acc: 0.9313\n", + "Epoch 39/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2017 - acc: 0.9308\n", + "Epoch 40/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2010 - acc: 0.9309\n", + "Epoch 41/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2004 - acc: 0.9313\n", + "Epoch 42/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.1997 - acc: 0.9314\n", + "Epoch 43/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.1991 - acc: 0.9315\n", + "Epoch 44/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.1985 - acc: 0.9320\n", + "Epoch 45/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.1979 - acc: 0.9321\n", + "Epoch 46/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.1973 - acc: 0.9322\n", + "Epoch 47/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.1967 - acc: 0.9327\n", + "Epoch 48/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.1961 - acc: 0.9331\n", + "Epoch 49/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.1956 - acc: 0.9331\n", + "Epoch 50/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.1950 - acc: 0.9337\n", + ">>\n", + ".\n", + "Epoch 1/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2378 - acc: 0.9184\n", + "Epoch 2/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2364 - acc: 0.9184\n", + "Epoch 3/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2351 - acc: 0.9196\n", + "Epoch 4/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2338 - acc: 0.9200\n", + "Epoch 5/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2325 - acc: 0.9209\n", + "Epoch 6/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2312 - acc: 0.9210\n", + "Epoch 7/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2300 - acc: 0.9224\n", + "Epoch 8/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2289 - acc: 0.9229\n", + "Epoch 9/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2277 - acc: 0.9232\n", + "Epoch 10/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2265 - acc: 0.9239\n", + "Epoch 11/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2254 - acc: 0.9243\n", + "Epoch 12/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2243 - acc: 0.9249\n", + "Epoch 13/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2232 - acc: 0.9254\n", + "Epoch 14/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2222 - acc: 0.9251\n", + "Epoch 15/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2212 - acc: 0.9253\n", + "Epoch 16/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2201 - acc: 0.9261\n", + "Epoch 17/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2191 - acc: 0.9261\n", + "Epoch 18/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2182 - acc: 0.9259\n", + "Epoch 19/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2173 - acc: 0.9268\n", + "Epoch 20/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2164 - acc: 0.9271\n", + "Epoch 21/50\n", + "8309/8309 [==============================] - 1s 156us/step - loss: 0.2154 - acc: 0.9267\n", + "Epoch 22/50\n", + "8309/8309 [==============================] - 1s 159us/step - loss: 0.2146 - acc: 0.9271\n", + "Epoch 23/50\n", + "8309/8309 [==============================] - 1s 152us/step - loss: 0.2137 - acc: 0.9277\n", + "Epoch 24/50\n", + "8309/8309 [==============================] - 1s 169us/step - loss: 0.2128 - acc: 0.9267\n", + "Epoch 25/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2120 - acc: 0.9273\n", + "Epoch 26/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2112 - acc: 0.9272\n", + "Epoch 27/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2104 - acc: 0.9278\n", + "Epoch 28/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2096 - acc: 0.9280\n", + "Epoch 29/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.2088 - acc: 0.9290\n", + "Epoch 30/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2080 - acc: 0.9291\n", + "Epoch 31/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2073 - acc: 0.9291\n", + "Epoch 32/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2065 - acc: 0.9296\n", + "Epoch 33/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2058 - acc: 0.9300\n", + "Epoch 34/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2051 - acc: 0.9297\n", + "Epoch 35/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2044 - acc: 0.9301\n", + "Epoch 36/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2037 - acc: 0.9301\n", + "Epoch 37/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2030 - acc: 0.9313\n", + "Epoch 38/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2023 - acc: 0.9312\n", + "Epoch 39/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2016 - acc: 0.9307\n", + "Epoch 40/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2010 - acc: 0.9309\n", + "Epoch 41/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.2003 - acc: 0.9316\n", + "Epoch 42/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.1997 - acc: 0.9324\n", + "Epoch 43/50\n", + "8309/8309 [==============================] - 1s 152us/step - loss: 0.1991 - acc: 0.9325\n", + "Epoch 44/50\n", + "8309/8309 [==============================] - 1s 153us/step - loss: 0.1985 - acc: 0.9320\n", + "Epoch 45/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.1978 - acc: 0.9327\n", + "Epoch 46/50\n", + "8309/8309 [==============================] - 1s 151us/step - loss: 0.1973 - acc: 0.9324\n", + "Epoch 47/50\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "8309/8309 [==============================] - 1s 150us/step - loss: 0.1967 - acc: 0.9330\n", + "Epoch 48/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.1961 - acc: 0.9332\n", + "Epoch 49/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.1955 - acc: 0.9336\n", + "Epoch 50/50\n", + "8309/8309 [==============================] - 1s 150us/step - loss: 0.1950 - acc: 0.9331\n" + ] + } + ], + "source": [ + "#Logistic regression (SGD)\n", + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "for mod in range(5):\n", + " print('>>')\n", + " curr_try = 0\n", + " while curr_try <10:\n", + " print('.')\n", + "\n", + " model = Sequential()\n", + " model.add(Dense(1, activation='sigmoid'))\n", + " # Compile model\n", + " opt = keras.optimizers.Adam(epsilon=None, amsgrad=True)\n", + " model.compile(loss='binary_crossentropy', optimizer=opt, metrics=['accuracy'])\n", + "\n", + " # Fit the model\n", + " history = model.fit(X, y, epochs=50, batch_size=64, verbose=0)\n", + " if history.history['acc'][-1] > 0.53:\n", + " break\n", + " else:\n", + " curr_try += 1\n", + "\n", + " # Fit the model\n", + " model.fit(X, y, epochs=50, batch_size=64, verbose=1)\n", + "\n", + " # evaluate the model\n", + " probas_ = model.predict(x_pad)\n", + " prbs.append(probas_)\n", + "# Average the predictions\n", + "probas_ = np.mean(np.hstack(prbs), axis=1)\n", + "results = probas_" + ] + }, + { + "cell_type": "code", + "execution_count": 31, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.lr.v5-ext-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 32, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": 33, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/fast_data/drewe/software/envs/tf_gpu/lib/python3.6/site-packages/sklearn/linear_model/_logistic.py:940: ConvergenceWarning: lbfgs failed to converge (status=1):\n", + "STOP: TOTAL NO. of ITERATIONS REACHED LIMIT.\n", + "\n", + "Increase the number of iterations (max_iter) or scale the data as shown in:\n", + " https://scikit-learn.org/stable/modules/preprocessing.html\n", + "Please also refer to the documentation for alternative solver options:\n", + " https://scikit-learn.org/stable/modules/linear_model.html#logistic-regression\n", + " extra_warning_msg=_LOGISTIC_SOLVER_CONVERGENCE_MSG)\n" + ] + } + ], + "source": [ + "#Logistic regression (scikit)\n", + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "model = LogisticRegression(random_state=0)\n", + "model.fit(X, y)\n", + "probas_ = model.predict_proba(x_pad)[:, 1]\n", + "results = probas_\n" + ] + }, + { + "cell_type": "code", + "execution_count": 34, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.lr2.v5-ext-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 35, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "metadata": {}, + "outputs": [], + "source": [ + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "model = RandomForestClassifier(n_estimators=1000, random_state=0, max_leaf_nodes=200)\n", + "# Fit the model\n", + "model.fit(X, y)\n", + "\n", + "\n", + "probas_ = model.predict_proba(x_pad)[:, 1]\n", + "results = probas_" + ] + }, + { + "cell_type": "code", + "execution_count": 37, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.rf.v5-ext-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 38, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": {}, + "outputs": [], + "source": [ + "cv = StratifiedKFold(n_splits=10)\n", + "results = np.zeros_like(y, dtype=float)\n", + "\n", + "tprs = []\n", + "aucs = []\n", + "mean_fpr = np.linspace(0, 1, 100)\n", + "\n", + "i = 0\n", + "keras.backend.clear_session()\n", + "prbs=[]\n", + "model = SVC(kernel='rbf', gamma='scale', probability=True)\n", + "# Fit the model\n", + "model.fit(X, y)\n", + "\n", + "\n", + "probas_ = model.predict_proba(x_pad)[:, 1]\n", + "results = probas_" + ] + }, + { + "cell_type": "code", + "execution_count": 40, + "metadata": {}, + "outputs": [], + "source": [ + "df_results = pd.DataFrame(data={\"name\": names, 'pred': results})\n", + "df_results.to_csv('/home/drewe/notebooks/genotox/pred.svm.v5-ext-ext-Padel-2D.csv', index=None)" + ] + }, + { + "cell_type": "code", + "execution_count": 41, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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\n", + "text/plain": [ + "<Figure size 432x288 with 1 Axes>" + ] + }, + "metadata": { + "needs_background": "light" + }, + "output_type": "display_data" + } + ], + "source": [ + "plt.hist(results,100, color='red', alpha=0.5)\n", + "plt.show()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.6.8" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/pyrrolizidine-alkaloids/summary.yaml b/pyrrolizidine-alkaloids/summary.yaml index 41dbff7..8eeff47 100644 --- a/pyrrolizidine-alkaloids/summary.yaml +++ b/pyrrolizidine-alkaloids/summary.yaml @@ -35,25 +35,25 @@ :r: :rf: :n: 602 - :mut: 88 - :non_mut: 514 + :mut: 118 + :non_mut: 484 :n_perc: 100 - :mut_perc: 15 - :non_mut_perc: 85 + :mut_perc: 20 + :non_mut_perc: 80 :svm: :n: 602 - :mut: 150 - :non_mut: 452 + :mut: 124 + :non_mut: 478 :n_perc: 100 - :mut_perc: 25 - :non_mut_perc: 75 + :mut_perc: 21 + :non_mut_perc: 79 :dl: :n: 602 - :mut: 97 - :non_mut: 505 + :mut: 127 + :non_mut: 475 :n_perc: 100 - :mut_perc: 16 - :non_mut_perc: 84 + :mut_perc: 21 + :non_mut_perc: 79 :tf: :rf: :n: 602 @@ -64,18 +64,18 @@ :non_mut_perc: 85 :lr_sgd: :n: 602 - :mut: 10 - :non_mut: 592 + :mut: 28 + :non_mut: 574 :n_perc: 100 - :mut_perc: 2 - :non_mut_perc: 98 + :mut_perc: 5 + :non_mut_perc: 95 :lr_scikit: :n: 602 - :mut: 18 - :non_mut: 584 + :mut: 78 + :non_mut: 524 :n_perc: 100 - :mut_perc: 3 - :non_mut_perc: 97 + :mut_perc: 13 + :non_mut_perc: 87 :nn: :n: 602 :mut: 97 |