preprocessing_for_training_data_query.ipynb

{
 "cells": [
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Find training data"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "from inference_utils.pytorch_data_utils import check_training_data\n",
    "import pandas as pd\n",
    "from tqdm.notebook import tqdm"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "species_groups = ['fish', 'algae', 'invertebrates']\n",
    "models = ['EC50EC10', 'EC50', 'EC10']\n",
    "effectordering = {\n",
    "            'EC50_algae': {'POP':'POP'},\n",
    "            'EC10_algae': {'POP':'POP'},\n",
    "            'EC50EC10_algae': {'POP':'POP'}, \n",
    "            'EC50_invertebrates': {'MOR':'MOR','ITX':'ITX'},\n",
    "            'EC10_invertebrates': {'MOR':'MOR','DVP':'DVP','ITX':'ITX', 'REP': 'REP', 'MPH': 'MPH', 'POP': 'POP'} ,\n",
    "            'EC50EC10_invertebrates': {'MOR':'MOR','DVP':'DVP','ITX':'ITX', 'REP': 'REP', 'MPH': 'MPH', 'POP': 'POP'} ,\n",
    "            'EC50_fish': {'MOR':'MOR'},\n",
    "            'EC10_fish': {'MOR':'MOR','DVP':'DVP','ITX':'ITX', 'REP': 'REP', 'MPH': 'MPH', 'POP': 'POP','GRO': 'GRO'} ,\n",
    "            'EC50EC10_fish': {'MOR':'MOR','DVP':'DVP','ITX':'ITX', 'REP': 'REP', 'MPH': 'MPH', 'POP': 'POP','GRO': 'GRO'} \n",
    "            }\n",
    "\n",
    "endpointordering = {\n",
    "            'EC50_algae': {'EC50':'EC50'},\n",
    "            'EC10_algae': {'EC10':'EC10'},\n",
    "            'EC50EC10_algae': {'EC50':'EC50', 'EC10': 'EC10'}, \n",
    "            'EC50_invertebrates': {'EC50':'EC50'},\n",
    "            'EC10_invertebrates': {'EC10':'EC10'},\n",
    "            'EC50EC10_invertebrates': {'EC50':'EC50', 'EC10': 'EC10'},\n",
    "            'EC50_fish': {'EC50':'EC50'},\n",
    "            'EC10_fish': {'EC10':'EC10'},\n",
    "            'EC50EC10_fish': {'EC50':'EC50', 'EC10': 'EC10'} \n",
    "            }\n",
    "\n",
    "default_durations = {\n",
    "    'algae': 72,\n",
    "    'fish': 96,\n",
    "    'invertebrates': 48\n",
    "}"
   ]
  },
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Get CLS embeddings"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "raw_data = pd.read_excel('/cephyr/users/skall/Alvis/Ecotoxformer/Inference_2/ecoCAIT/data/development/Preprocessed_complete_data.xlsx', sheet_name='dataset')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "SMILES_COLUMN_NAME = 'SMILES_Canonical_RDKit'\n",
    "for SPECIES in tqdm(species_groups):\n",
    "    for model in models:\n",
    "        cls_dict = {}\n",
    "        MODEL_VERSION = f'{model}_{SPECIES}'\n",
    "        EXPOSURE_DURATION = default_durations[SPECIES]\n",
    "        PREDICTION_ENDPOINT = list(endpointordering[MODEL_VERSION].keys())[0]\n",
    "        PREDICTION_EFFECT = list(effectordering[MODEL_VERSION].keys())[0]\n",
    "        ecocait = ecoCAIT_for_inference(model_version=MODEL_VERSION, path_to_model_weights='/cephyr/users/skall/Alvis/Ecotoxformer/Inference_2/ecoCAIT/ecoCAIT/')\n",
    "        ecocait.load_fine_tuned_model()\n",
    "        data = raw_data.copy()\n",
    "        \n",
    "        data = data.drop_duplicates(subset=['SMILES_Canonical_RDKit'])\n",
    "\n",
    "        results = ecocait.predict_toxicity(SMILES = data[SMILES_COLUMN_NAME].tolist(), exposure_duration=EXPOSURE_DURATION, endpoint=PREDICTION_ENDPOINT, effect=PREDICTION_EFFECT, return_cls_embeddings=True)\n",
    "        results.reset_index(drop=True, inplace=True)\n",
    "        results['CLS_embeddings'] = results['CLS_embeddings'].apply(lambda x: np.asarray(x, dtype=np.float32))\n",
    "        results = results[['SMILES_Canonical_RDKit','CLS_embeddings']]        \n",
    "        results.to_pickle(f'./data/predictions/{MODEL_VERSION}_CLS_embeddings.pkl.zip', compression='zip')\n",
    "\n"
   ]
  },
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Get predictions"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "SMILES_COLUMN_NAME = 'SMILES_Canonical_RDKit'\n",
    "ct=0\n",
    "for SPECIES in tqdm(species_groups):\n",
    "    \n",
    "    for model in models:\n",
    "        MODEL_VERSION = f'{model}_{SPECIES}'\n",
    "        ecocait = ecoCAIT_for_inference(model_version=MODEL_VERSION, path_to_model_weights='/cephyr/users/skall/Alvis/Ecotoxformer/Inference_2/ecoCAIT/ecoCAIT/')\n",
    "        ecocait.load_fine_tuned_model()\n",
    "        data = raw_data.copy()\n",
    "        \n",
    "        for PREDICTION_ENDPOINT in endpointordering[MODEL_VERSION]:\n",
    "            for PREDICTION_EFFECT in effectordering[MODEL_VERSION]:\n",
    "                print(MODEL_VERSION, PREDICTION_ENDPOINT, PREDICTION_EFFECT)\n",
    "                try:\n",
    "                    EXPOSURE_DURATION = data[(data.species_group==SPECIES) & (data.endpoint==PREDICTION_ENDPOINT) & (data.effect==PREDICTION_EFFECT)].Duration_Value.value_counts().index[0]\n",
    "                except:\n",
    "                    EXPOSURE_DURATION = default_durations[SPECIES]\n",
    "                data = data.drop_duplicates(subset=['SMILES_Canonical_RDKit'])\n",
    "\n",
    "                results = ecocait.predict_toxicity(SMILES = data[SMILES_COLUMN_NAME].tolist(), exposure_duration=EXPOSURE_DURATION, endpoint=PREDICTION_ENDPOINT, effect=PREDICTION_EFFECT, return_cls_embeddings=True)\n",
    "                results.reset_index(drop=True, inplace=True)\n",
    "                results['exposure_duration'] = EXPOSURE_DURATION\n",
    "                \n",
    "                if ct == 0: # first time model is used:\n",
    "                    for column in results.columns:\n",
    "                        results.rename(columns={column: f'{MODEL_VERSION}_{PREDICTION_ENDPOINT}_{PREDICTION_EFFECT} {column}'}, inplace=True)\n",
    "                    combined_results = results[['SMILES_Canonical_RDKit', 'predictions log10(mg/L)', 'exposure_duration']]\n",
    "                    ct += 1\n",
    "                else:\n",
    "                    results = results[['predictions log10(mg/L)', 'exposure_duration']]\n",
    "                    ct+=1\n",
    "                \n",
    "                for column in results.columns:\n",
    "                    results.rename(columns={column: f'{MODEL_VERSION}_{PREDICTION_ENDPOINT}_{PREDICTION_EFFECT} {column}'}, inplace=True)\n",
    "                \n",
    "                if ct > 1:\n",
    "                    combined_results = pd.concat([combined_results, results], axis=1)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "combined_results"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "for col in combined_results.columns:\n",
    "    if 'exposure_duration' in col:\n",
    "        combined_results[col] = combined_results[col].astype(np.float32)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "combined_results.info(memory_usage='deep')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "combined_results.to_pickle(f'./data/predictions/combined_predictions.pkl.zip', compression='zip')"
   ]
  },
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Get training data matches"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "training_data = pd.read_pickle('./data/Preprocessed_complete_data_fixed_smiles_format.zip', compression='zip')\n",
    "all_preds = pd.read_pickle(f'./data/predictions/combined_predictions.pkl.zip', compression='zip')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SMILES_Canonical_RDKit</th>\n",
       "      <th>EC50EC10_fish_EC50_MOR predictions log10(mg/L)</th>\n",
       "      <th>exposure_duration</th>\n",
       "      <th>EC50EC10_fish_EC50_DVP predictions log10(mg/L)</th>\n",
       "      <th>EC50EC10_fish_EC50_DVP exposure_duration</th>\n",
       "      <th>EC50EC10_fish_EC50_ITX predictions log10(mg/L)</th>\n",
       "      <th>EC50EC10_fish_EC50_ITX exposure_duration</th>\n",
       "      <th>EC50EC10_fish_EC50_REP predictions log10(mg/L)</th>\n",
       "      <th>EC50EC10_fish_EC50_REP exposure_duration</th>\n",
       "      <th>EC50EC10_fish_EC50_MPH predictions log10(mg/L)</th>\n",
       "      <th>...</th>\n",
       "      <th>EC10_invertebrates_EC10_DVP predictions log10(mg/L)</th>\n",
       "      <th>EC10_invertebrates_EC10_DVP exposure_duration</th>\n",
       "      <th>EC10_invertebrates_EC10_ITX predictions log10(mg/L)</th>\n",
       "      <th>EC10_invertebrates_EC10_ITX exposure_duration</th>\n",
       "      <th>EC10_invertebrates_EC10_REP predictions log10(mg/L)</th>\n",
       "      <th>EC10_invertebrates_EC10_REP exposure_duration</th>\n",
       "      <th>EC10_invertebrates_EC10_MPH predictions log10(mg/L)</th>\n",
       "      <th>EC10_invertebrates_EC10_MPH exposure_duration</th>\n",
       "      <th>EC10_invertebrates_EC10_POP predictions log10(mg/L)</th>\n",
       "      <th>EC10_invertebrates_EC10_POP exposure_duration</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>O=[N+]([O-])c1ccc(Cl)cc1</td>\n",
       "      <td>1.233817</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.133595</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.162595</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.049389</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.005820</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.173498</td>\n",
       "      <td>72.0</td>\n",
       "      <td>0.752605</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.766412</td>\n",
       "      <td>504.0</td>\n",
       "      <td>0.002427</td>\n",
       "      <td>96.0</td>\n",
       "      <td>-0.128783</td>\n",
       "      <td>48.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Nc1ccc([N+](=O)[O-])cc1</td>\n",
       "      <td>1.760723</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.640172</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.667832</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.540111</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.474763</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.629592</td>\n",
       "      <td>72.0</td>\n",
       "      <td>1.174659</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-2.579684</td>\n",
       "      <td>504.0</td>\n",
       "      <td>-1.311189</td>\n",
       "      <td>96.0</td>\n",
       "      <td>-1.653334</td>\n",
       "      <td>48.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>O=[N+]([O-])c1ccc(O)cc1</td>\n",
       "      <td>1.335025</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.201835</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.258662</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.023190</td>\n",
       "      <td>168.0</td>\n",
       "      <td>0.925750</td>\n",
       "      <td>...</td>\n",
       "      <td>0.662401</td>\n",
       "      <td>72.0</td>\n",
       "      <td>1.140378</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.017691</td>\n",
       "      <td>504.0</td>\n",
       "      <td>0.710306</td>\n",
       "      <td>96.0</td>\n",
       "      <td>0.649748</td>\n",
       "      <td>48.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CN(C)c1ccc(C=O)cc1</td>\n",
       "      <td>1.595901</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.455373</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.504574</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.227222</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.086821</td>\n",
       "      <td>...</td>\n",
       "      <td>-0.658417</td>\n",
       "      <td>72.0</td>\n",
       "      <td>-0.056982</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.846574</td>\n",
       "      <td>504.0</td>\n",
       "      <td>-0.586412</td>\n",
       "      <td>96.0</td>\n",
       "      <td>-0.592586</td>\n",
       "      <td>48.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>O=[N+]([O-])c1ccc([N+](=O)[O-])cc1</td>\n",
       "      <td>-0.220858</td>\n",
       "      <td>96.0</td>\n",
       "      <td>-0.282735</td>\n",
       "      <td>114.0</td>\n",
       "      <td>-0.216847</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.396102</td>\n",
       "      <td>168.0</td>\n",
       "      <td>-0.474600</td>\n",
       "      <td>...</td>\n",
       "      <td>0.646538</td>\n",
       "      <td>72.0</td>\n",
       "      <td>1.130999</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.111782</td>\n",
       "      <td>504.0</td>\n",
       "      <td>0.697391</td>\n",
       "      <td>96.0</td>\n",
       "      <td>0.628116</td>\n",
       "      <td>48.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6503</th>\n",
       "      <td>CCC(C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1</td>\n",
       "      <td>1.664032</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.423662</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.541090</td>\n",
       "      <td>48.0</td>\n",
       "      <td>0.904201</td>\n",
       "      <td>168.0</td>\n",
       "      <td>0.544423</td>\n",
       "      <td>...</td>\n",
       "      <td>0.225479</td>\n",
       "      <td>72.0</td>\n",
       "      <td>0.788441</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.696985</td>\n",
       "      <td>504.0</td>\n",
       "      <td>0.361918</td>\n",
       "      <td>96.0</td>\n",
       "      <td>0.260004</td>\n",
       "      <td>48.0</td>\n",
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       "    <tr>\n",
       "      <th>6504</th>\n",
       "      <td>NC(=O)NC1NC(=O)NC1=O</td>\n",
       "      <td>1.987361</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.837992</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.884547</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.680902</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.569726</td>\n",
       "      <td>...</td>\n",
       "      <td>1.636588</td>\n",
       "      <td>72.0</td>\n",
       "      <td>1.881917</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.370613</td>\n",
       "      <td>504.0</td>\n",
       "      <td>1.651322</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.591306</td>\n",
       "      <td>48.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6505</th>\n",
       "      <td>S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1</td>\n",
       "      <td>0.789767</td>\n",
       "      <td>96.0</td>\n",
       "      <td>0.424589</td>\n",
       "      <td>114.0</td>\n",
       "      <td>0.657936</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.345595</td>\n",
       "      <td>168.0</td>\n",
       "      <td>-0.635702</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.106904</td>\n",
       "      <td>72.0</td>\n",
       "      <td>0.207116</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-1.382495</td>\n",
       "      <td>504.0</td>\n",
       "      <td>-0.979049</td>\n",
       "      <td>96.0</td>\n",
       "      <td>-1.016408</td>\n",
       "      <td>48.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6506</th>\n",
       "      <td>CC1CCC(C(C)C)CC1</td>\n",
       "      <td>0.660052</td>\n",
       "      <td>96.0</td>\n",
       "      <td>0.551487</td>\n",
       "      <td>114.0</td>\n",
       "      <td>0.596186</td>\n",
       "      <td>48.0</td>\n",
       "      <td>0.347313</td>\n",
       "      <td>168.0</td>\n",
       "      <td>0.212513</td>\n",
       "      <td>...</td>\n",
       "      <td>0.295813</td>\n",
       "      <td>72.0</td>\n",
       "      <td>0.835263</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.567684</td>\n",
       "      <td>504.0</td>\n",
       "      <td>0.384176</td>\n",
       "      <td>96.0</td>\n",
       "      <td>0.322851</td>\n",
       "      <td>48.0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6507</th>\n",
       "      <td>COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1</td>\n",
       "      <td>1.922693</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.764990</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.812810</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.457889</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.225941</td>\n",
       "      <td>...</td>\n",
       "      <td>1.783228</td>\n",
       "      <td>72.0</td>\n",
       "      <td>2.063962</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.465621</td>\n",
       "      <td>504.0</td>\n",
       "      <td>1.799917</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.735829</td>\n",
       "      <td>48.0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>6508 rows × 93 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                               SMILES_Canonical_RDKit  \\\n",
       "0                            O=[N+]([O-])c1ccc(Cl)cc1   \n",
       "1                             Nc1ccc([N+](=O)[O-])cc1   \n",
       "2                             O=[N+]([O-])c1ccc(O)cc1   \n",
       "3                                  CN(C)c1ccc(C=O)cc1   \n",
       "4                  O=[N+]([O-])c1ccc([N+](=O)[O-])cc1   \n",
       "...                                               ...   \n",
       "6503         CCC(C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1   \n",
       "6504                             NC(=O)NC1NC(=O)NC1=O   \n",
       "6505                 S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1   \n",
       "6506                                 CC1CCC(C(C)C)CC1   \n",
       "6507  COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1   \n",
       "\n",
       "      EC50EC10_fish_EC50_MOR predictions log10(mg/L)  exposure_duration  \\\n",
       "0                                           1.233817               96.0   \n",
       "1                                           1.760723               96.0   \n",
       "2                                           1.335025               96.0   \n",
       "3                                           1.595901               96.0   \n",
       "4                                          -0.220858               96.0   \n",
       "...                                              ...                ...   \n",
       "6503                                        1.664032               96.0   \n",
       "6504                                        1.987361               96.0   \n",
       "6505                                        0.789767               96.0   \n",
       "6506                                        0.660052               96.0   \n",
       "6507                                        1.922693               96.0   \n",
       "\n",
       "      EC50EC10_fish_EC50_DVP predictions log10(mg/L)  \\\n",
       "0                                           1.133595   \n",
       "1                                           1.640172   \n",
       "2                                           1.201835   \n",
       "3                                           1.455373   \n",
       "4                                          -0.282735   \n",
       "...                                              ...   \n",
       "6503                                        1.423662   \n",
       "6504                                        1.837992   \n",
       "6505                                        0.424589   \n",
       "6506                                        0.551487   \n",
       "6507                                        1.764990   \n",
       "\n",
       "      EC50EC10_fish_EC50_DVP exposure_duration  \\\n",
       "0                                        114.0   \n",
       "1                                        114.0   \n",
       "2                                        114.0   \n",
       "3                                        114.0   \n",
       "4                                        114.0   \n",
       "...                                        ...   \n",
       "6503                                     114.0   \n",
       "6504                                     114.0   \n",
       "6505                                     114.0   \n",
       "6506                                     114.0   \n",
       "6507                                     114.0   \n",
       "\n",
       "      EC50EC10_fish_EC50_ITX predictions log10(mg/L)  \\\n",
       "0                                           1.162595   \n",
       "1                                           1.667832   \n",
       "2                                           1.258662   \n",
       "3                                           1.504574   \n",
       "4                                          -0.216847   \n",
       "...                                              ...   \n",
       "6503                                        1.541090   \n",
       "6504                                        1.884547   \n",
       "6505                                        0.657936   \n",
       "6506                                        0.596186   \n",
       "6507                                        1.812810   \n",
       "\n",
       "      EC50EC10_fish_EC50_ITX exposure_duration  \\\n",
       "0                                         48.0   \n",
       "1                                         48.0   \n",
       "2                                         48.0   \n",
       "3                                         48.0   \n",
       "4                                         48.0   \n",
       "...                                        ...   \n",
       "6503                                      48.0   \n",
       "6504                                      48.0   \n",
       "6505                                      48.0   \n",
       "6506                                      48.0   \n",
       "6507                                      48.0   \n",
       "\n",
       "      EC50EC10_fish_EC50_REP predictions log10(mg/L)  \\\n",
       "0                                           1.049389   \n",
       "1                                           1.540111   \n",
       "2                                           1.023190   \n",
       "3                                           1.227222   \n",
       "4                                          -0.396102   \n",
       "...                                              ...   \n",
       "6503                                        0.904201   \n",
       "6504                                        1.680902   \n",
       "6505                                       -0.345595   \n",
       "6506                                        0.347313   \n",
       "6507                                        1.457889   \n",
       "\n",
       "      EC50EC10_fish_EC50_REP exposure_duration  \\\n",
       "0                                        168.0   \n",
       "1                                        168.0   \n",
       "2                                        168.0   \n",
       "3                                        168.0   \n",
       "4                                        168.0   \n",
       "...                                        ...   \n",
       "6503                                     168.0   \n",
       "6504                                     168.0   \n",
       "6505                                     168.0   \n",
       "6506                                     168.0   \n",
       "6507                                     168.0   \n",
       "\n",
       "      EC50EC10_fish_EC50_MPH predictions log10(mg/L)  ...  \\\n",
       "0                                           1.005820  ...   \n",
       "1                                           1.474763  ...   \n",
       "2                                           0.925750  ...   \n",
       "3                                           1.086821  ...   \n",
       "4                                          -0.474600  ...   \n",
       "...                                              ...  ...   \n",
       "6503                                        0.544423  ...   \n",
       "6504                                        1.569726  ...   \n",
       "6505                                       -0.635702  ...   \n",
       "6506                                        0.212513  ...   \n",
       "6507                                        1.225941  ...   \n",
       "\n",
       "      EC10_invertebrates_EC10_DVP predictions log10(mg/L)  \\\n",
       "0                                             -0.173498     \n",
       "1                                             -1.629592     \n",
       "2                                              0.662401     \n",
       "3                                             -0.658417     \n",
       "4                                              0.646538     \n",
       "...                                                 ...     \n",
       "6503                                           0.225479     \n",
       "6504                                           1.636588     \n",
       "6505                                          -1.106904     \n",
       "6506                                           0.295813     \n",
       "6507                                           1.783228     \n",
       "\n",
       "      EC10_invertebrates_EC10_DVP exposure_duration  \\\n",
       "0                                              72.0   \n",
       "1                                              72.0   \n",
       "2                                              72.0   \n",
       "3                                              72.0   \n",
       "4                                              72.0   \n",
       "...                                             ...   \n",
       "6503                                           72.0   \n",
       "6504                                           72.0   \n",
       "6505                                           72.0   \n",
       "6506                                           72.0   \n",
       "6507                                           72.0   \n",
       "\n",
       "      EC10_invertebrates_EC10_ITX predictions log10(mg/L)  \\\n",
       "0                                              0.752605     \n",
       "1                                              1.174659     \n",
       "2                                              1.140378     \n",
       "3                                             -0.056982     \n",
       "4                                              1.130999     \n",
       "...                                                 ...     \n",
       "6503                                           0.788441     \n",
       "6504                                           1.881917     \n",
       "6505                                           0.207116     \n",
       "6506                                           0.835263     \n",
       "6507                                           2.063962     \n",
       "\n",
       "      EC10_invertebrates_EC10_ITX exposure_duration  \\\n",
       "0                                              48.0   \n",
       "1                                              48.0   \n",
       "2                                              48.0   \n",
       "3                                              48.0   \n",
       "4                                              48.0   \n",
       "...                                             ...   \n",
       "6503                                           48.0   \n",
       "6504                                           48.0   \n",
       "6505                                           48.0   \n",
       "6506                                           48.0   \n",
       "6507                                           48.0   \n",
       "\n",
       "      EC10_invertebrates_EC10_REP predictions log10(mg/L)  \\\n",
       "0                                             -0.766412     \n",
       "1                                             -2.579684     \n",
       "2                                             -0.017691     \n",
       "3                                             -0.846574     \n",
       "4                                             -0.111782     \n",
       "...                                                 ...     \n",
       "6503                                          -0.696985     \n",
       "6504                                           1.370613     \n",
       "6505                                          -1.382495     \n",
       "6506                                          -0.567684     \n",
       "6507                                           1.465621     \n",
       "\n",
       "      EC10_invertebrates_EC10_REP exposure_duration  \\\n",
       "0                                             504.0   \n",
       "1                                             504.0   \n",
       "2                                             504.0   \n",
       "3                                             504.0   \n",
       "4                                             504.0   \n",
       "...                                             ...   \n",
       "6503                                          504.0   \n",
       "6504                                          504.0   \n",
       "6505                                          504.0   \n",
       "6506                                          504.0   \n",
       "6507                                          504.0   \n",
       "\n",
       "      EC10_invertebrates_EC10_MPH predictions log10(mg/L)  \\\n",
       "0                                              0.002427     \n",
       "1                                             -1.311189     \n",
       "2                                              0.710306     \n",
       "3                                             -0.586412     \n",
       "4                                              0.697391     \n",
       "...                                                 ...     \n",
       "6503                                           0.361918     \n",
       "6504                                           1.651322     \n",
       "6505                                          -0.979049     \n",
       "6506                                           0.384176     \n",
       "6507                                           1.799917     \n",
       "\n",
       "      EC10_invertebrates_EC10_MPH exposure_duration  \\\n",
       "0                                              96.0   \n",
       "1                                              96.0   \n",
       "2                                              96.0   \n",
       "3                                              96.0   \n",
       "4                                              96.0   \n",
       "...                                             ...   \n",
       "6503                                           96.0   \n",
       "6504                                           96.0   \n",
       "6505                                           96.0   \n",
       "6506                                           96.0   \n",
       "6507                                           96.0   \n",
       "\n",
       "      EC10_invertebrates_EC10_POP predictions log10(mg/L)  \\\n",
       "0                                             -0.128783     \n",
       "1                                             -1.653334     \n",
       "2                                              0.649748     \n",
       "3                                             -0.592586     \n",
       "4                                              0.628116     \n",
       "...                                                 ...     \n",
       "6503                                           0.260004     \n",
       "6504                                           1.591306     \n",
       "6505                                          -1.016408     \n",
       "6506                                           0.322851     \n",
       "6507                                           1.735829     \n",
       "\n",
       "      EC10_invertebrates_EC10_POP exposure_duration  \n",
       "0                                              48.0  \n",
       "1                                              48.0  \n",
       "2                                              48.0  \n",
       "3                                              48.0  \n",
       "4                                              48.0  \n",
       "...                                             ...  \n",
       "6503                                           48.0  \n",
       "6504                                           48.0  \n",
       "6505                                           48.0  \n",
       "6506                                           48.0  \n",
       "6507                                           48.0  \n",
       "\n",
       "[6508 rows x 93 columns]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "all_preds"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "f648afd3395549ecb7fdd68f10755ddf",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "  0%|          | 0/3 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "86997de953be4ed1883de0e21a66b5ce",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "  0%|          | 0/3 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "627df0e6a97041f1b5f54a94e76dff25",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "  0%|          | 0/3 [00:00<?, ?it/s]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "for model in models:\n",
    "    for species in tqdm(species_groups):\n",
    "        MODELTYPE = f'{model}_{species}'\n",
    "        for endpoint in endpointordering[MODELTYPE]:\n",
    "            for effect in effectordering[MODELTYPE]:\n",
    "                all_preds = check_training_data(all_preds, model, species, endpoint, effect)\n",
    "\n",
    "                for col in all_preds.columns:\n",
    "                    if ((col == 'species match') | (col == 'endpoint match') | (col == 'effect match')):\n",
    "                        all_preds.rename(columns={col: f'{model}_{species}_{endpoint}_{effect} {col}'}, inplace=True)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SMILES_Canonical_RDKit</th>\n",
       "      <th>EC50EC10_fish_EC50_MOR predictions log10(mg/L)</th>\n",
       "      <th>exposure_duration</th>\n",
       "      <th>EC50EC10_fish_EC50_DVP predictions log10(mg/L)</th>\n",
       "      <th>EC50EC10_fish_EC50_DVP exposure_duration</th>\n",
       "      <th>EC50EC10_fish_EC50_ITX predictions log10(mg/L)</th>\n",
       "      <th>EC50EC10_fish_EC50_ITX exposure_duration</th>\n",
       "      <th>EC50EC10_fish_EC50_REP predictions log10(mg/L)</th>\n",
       "      <th>EC50EC10_fish_EC50_REP exposure_duration</th>\n",
       "      <th>EC50EC10_fish_EC50_MPH predictions log10(mg/L)</th>\n",
       "      <th>...</th>\n",
       "      <th>EC10_invertebrates_EC10_ITX endpoint match</th>\n",
       "      <th>EC10_invertebrates_EC10_ITX effect match</th>\n",
       "      <th>EC10_invertebrates_EC10_REP endpoint match</th>\n",
       "      <th>EC10_invertebrates_EC10_REP effect match</th>\n",
       "      <th>EC10_invertebrates_EC10_MPH endpoint match</th>\n",
       "      <th>EC10_invertebrates_EC10_MPH effect match</th>\n",
       "      <th>EC10_invertebrates_EC10_POP endpoint match</th>\n",
       "      <th>EC10_invertebrates_EC10_POP effect match</th>\n",
       "      <th>EC10_algae_EC10_POP endpoint match</th>\n",
       "      <th>EC10_algae_EC10_POP effect match</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>O=[N+]([O-])c1ccc(Cl)cc1</td>\n",
       "      <td>1.233817</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.133595</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.162595</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.049389</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.005820</td>\n",
       "      <td>...</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Nc1ccc([N+](=O)[O-])cc1</td>\n",
       "      <td>1.760723</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.640172</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.667832</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.540111</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.474763</td>\n",
       "      <td>...</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>O=[N+]([O-])c1ccc(O)cc1</td>\n",
       "      <td>1.335025</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.201835</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.258662</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.023190</td>\n",
       "      <td>168.0</td>\n",
       "      <td>0.925750</td>\n",
       "      <td>...</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>CN(C)c1ccc(C=O)cc1</td>\n",
       "      <td>1.595901</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.455373</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.504574</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.227222</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.086821</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>O=[N+]([O-])c1ccc([N+](=O)[O-])cc1</td>\n",
       "      <td>-0.220858</td>\n",
       "      <td>96.0</td>\n",
       "      <td>-0.282735</td>\n",
       "      <td>114.0</td>\n",
       "      <td>-0.216847</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.396102</td>\n",
       "      <td>168.0</td>\n",
       "      <td>-0.474600</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6503</th>\n",
       "      <td>CCC(C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1</td>\n",
       "      <td>1.664032</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.423662</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.541090</td>\n",
       "      <td>48.0</td>\n",
       "      <td>0.904201</td>\n",
       "      <td>168.0</td>\n",
       "      <td>0.544423</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6504</th>\n",
       "      <td>NC(=O)NC1NC(=O)NC1=O</td>\n",
       "      <td>1.987361</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.837992</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.884547</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.680902</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.569726</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6505</th>\n",
       "      <td>S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1</td>\n",
       "      <td>0.789767</td>\n",
       "      <td>96.0</td>\n",
       "      <td>0.424589</td>\n",
       "      <td>114.0</td>\n",
       "      <td>0.657936</td>\n",
       "      <td>48.0</td>\n",
       "      <td>-0.345595</td>\n",
       "      <td>168.0</td>\n",
       "      <td>-0.635702</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6506</th>\n",
       "      <td>CC1CCC(C(C)C)CC1</td>\n",
       "      <td>0.660052</td>\n",
       "      <td>96.0</td>\n",
       "      <td>0.551487</td>\n",
       "      <td>114.0</td>\n",
       "      <td>0.596186</td>\n",
       "      <td>48.0</td>\n",
       "      <td>0.347313</td>\n",
       "      <td>168.0</td>\n",
       "      <td>0.212513</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6507</th>\n",
       "      <td>COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1</td>\n",
       "      <td>1.922693</td>\n",
       "      <td>96.0</td>\n",
       "      <td>1.764990</td>\n",
       "      <td>114.0</td>\n",
       "      <td>1.812810</td>\n",
       "      <td>48.0</td>\n",
       "      <td>1.457889</td>\n",
       "      <td>168.0</td>\n",
       "      <td>1.225941</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>6508 rows × 185 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                               SMILES_Canonical_RDKit  \\\n",
       "0                            O=[N+]([O-])c1ccc(Cl)cc1   \n",
       "1                             Nc1ccc([N+](=O)[O-])cc1   \n",
       "2                             O=[N+]([O-])c1ccc(O)cc1   \n",
       "3                                  CN(C)c1ccc(C=O)cc1   \n",
       "4                  O=[N+]([O-])c1ccc([N+](=O)[O-])cc1   \n",
       "...                                               ...   \n",
       "6503         CCC(C(=O)O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1   \n",
       "6504                             NC(=O)NC1NC(=O)NC1=O   \n",
       "6505                 S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1   \n",
       "6506                                 CC1CCC(C(C)C)CC1   \n",
       "6507  COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1   \n",
       "\n",
       "      EC50EC10_fish_EC50_MOR predictions log10(mg/L)  exposure_duration  \\\n",
       "0                                           1.233817               96.0   \n",
       "1                                           1.760723               96.0   \n",
       "2                                           1.335025               96.0   \n",
       "3                                           1.595901               96.0   \n",
       "4                                          -0.220858               96.0   \n",
       "...                                              ...                ...   \n",
       "6503                                        1.664032               96.0   \n",
       "6504                                        1.987361               96.0   \n",
       "6505                                        0.789767               96.0   \n",
       "6506                                        0.660052               96.0   \n",
       "6507                                        1.922693               96.0   \n",
       "\n",
       "      EC50EC10_fish_EC50_DVP predictions log10(mg/L)  \\\n",
       "0                                           1.133595   \n",
       "1                                           1.640172   \n",
       "2                                           1.201835   \n",
       "3                                           1.455373   \n",
       "4                                          -0.282735   \n",
       "...                                              ...   \n",
       "6503                                        1.423662   \n",
       "6504                                        1.837992   \n",
       "6505                                        0.424589   \n",
       "6506                                        0.551487   \n",
       "6507                                        1.764990   \n",
       "\n",
       "      EC50EC10_fish_EC50_DVP exposure_duration  \\\n",
       "0                                        114.0   \n",
       "1                                        114.0   \n",
       "2                                        114.0   \n",
       "3                                        114.0   \n",
       "4                                        114.0   \n",
       "...                                        ...   \n",
       "6503                                     114.0   \n",
       "6504                                     114.0   \n",
       "6505                                     114.0   \n",
       "6506                                     114.0   \n",
       "6507                                     114.0   \n",
       "\n",
       "      EC50EC10_fish_EC50_ITX predictions log10(mg/L)  \\\n",
       "0                                           1.162595   \n",
       "1                                           1.667832   \n",
       "2                                           1.258662   \n",
       "3                                           1.504574   \n",
       "4                                          -0.216847   \n",
       "...                                              ...   \n",
       "6503                                        1.541090   \n",
       "6504                                        1.884547   \n",
       "6505                                        0.657936   \n",
       "6506                                        0.596186   \n",
       "6507                                        1.812810   \n",
       "\n",
       "      EC50EC10_fish_EC50_ITX exposure_duration  \\\n",
       "0                                         48.0   \n",
       "1                                         48.0   \n",
       "2                                         48.0   \n",
       "3                                         48.0   \n",
       "4                                         48.0   \n",
       "...                                        ...   \n",
       "6503                                      48.0   \n",
       "6504                                      48.0   \n",
       "6505                                      48.0   \n",
       "6506                                      48.0   \n",
       "6507                                      48.0   \n",
       "\n",
       "      EC50EC10_fish_EC50_REP predictions log10(mg/L)  \\\n",
       "0                                           1.049389   \n",
       "1                                           1.540111   \n",
       "2                                           1.023190   \n",
       "3                                           1.227222   \n",
       "4                                          -0.396102   \n",
       "...                                              ...   \n",
       "6503                                        0.904201   \n",
       "6504                                        1.680902   \n",
       "6505                                       -0.345595   \n",
       "6506                                        0.347313   \n",
       "6507                                        1.457889   \n",
       "\n",
       "      EC50EC10_fish_EC50_REP exposure_duration  \\\n",
       "0                                        168.0   \n",
       "1                                        168.0   \n",
       "2                                        168.0   \n",
       "3                                        168.0   \n",
       "4                                        168.0   \n",
       "...                                        ...   \n",
       "6503                                     168.0   \n",
       "6504                                     168.0   \n",
       "6505                                     168.0   \n",
       "6506                                     168.0   \n",
       "6507                                     168.0   \n",
       "\n",
       "      EC50EC10_fish_EC50_MPH predictions log10(mg/L)  ...  \\\n",
       "0                                           1.005820  ...   \n",
       "1                                           1.474763  ...   \n",
       "2                                           0.925750  ...   \n",
       "3                                           1.086821  ...   \n",
       "4                                          -0.474600  ...   \n",
       "...                                              ...  ...   \n",
       "6503                                        0.544423  ...   \n",
       "6504                                        1.569726  ...   \n",
       "6505                                       -0.635702  ...   \n",
       "6506                                        0.212513  ...   \n",
       "6507                                        1.225941  ...   \n",
       "\n",
       "      EC10_invertebrates_EC10_ITX endpoint match  \\\n",
       "0                                              1   \n",
       "1                                              1   \n",
       "2                                              1   \n",
       "3                                              0   \n",
       "4                                              0   \n",
       "...                                          ...   \n",
       "6503                                           0   \n",
       "6504                                           0   \n",
       "6505                                           0   \n",
       "6506                                           0   \n",
       "6507                                           0   \n",
       "\n",
       "      EC10_invertebrates_EC10_ITX effect match  \\\n",
       "0                                            1   \n",
       "1                                            1   \n",
       "2                                            1   \n",
       "3                                            0   \n",
       "4                                            0   \n",
       "...                                        ...   \n",
       "6503                                         0   \n",
       "6504                                         0   \n",
       "6505                                         0   \n",
       "6506                                         0   \n",
       "6507                                         0   \n",
       "\n",
       "      EC10_invertebrates_EC10_REP endpoint match  \\\n",
       "0                                              1   \n",
       "1                                              1   \n",
       "2                                              1   \n",
       "3                                              0   \n",
       "4                                              0   \n",
       "...                                          ...   \n",
       "6503                                           0   \n",
       "6504                                           0   \n",
       "6505                                           0   \n",
       "6506                                           0   \n",
       "6507                                           0   \n",
       "\n",
       "      EC10_invertebrates_EC10_REP effect match  \\\n",
       "0                                            1   \n",
       "1                                            0   \n",
       "2                                            1   \n",
       "3                                            0   \n",
       "4                                            0   \n",
       "...                                        ...   \n",
       "6503                                         0   \n",
       "6504                                         0   \n",
       "6505                                         0   \n",
       "6506                                         0   \n",
       "6507                                         0   \n",
       "\n",
       "      EC10_invertebrates_EC10_MPH endpoint match  \\\n",
       "0                                              1   \n",
       "1                                              1   \n",
       "2                                              1   \n",
       "3                                              0   \n",
       "4                                              0   \n",
       "...                                          ...   \n",
       "6503                                           0   \n",
       "6504                                           0   \n",
       "6505                                           0   \n",
       "6506                                           0   \n",
       "6507                                           0   \n",
       "\n",
       "      EC10_invertebrates_EC10_MPH effect match  \\\n",
       "0                                            0   \n",
       "1                                            0   \n",
       "2                                            0   \n",
       "3                                            0   \n",
       "4                                            0   \n",
       "...                                        ...   \n",
       "6503                                         0   \n",
       "6504                                         0   \n",
       "6505                                         0   \n",
       "6506                                         0   \n",
       "6507                                         0   \n",
       "\n",
       "      EC10_invertebrates_EC10_POP endpoint match  \\\n",
       "0                                              1   \n",
       "1                                              1   \n",
       "2                                              1   \n",
       "3                                              0   \n",
       "4                                              0   \n",
       "...                                          ...   \n",
       "6503                                           0   \n",
       "6504                                           0   \n",
       "6505                                           0   \n",
       "6506                                           0   \n",
       "6507                                           0   \n",
       "\n",
       "      EC10_invertebrates_EC10_POP effect match  \\\n",
       "0                                            0   \n",
       "1                                            1   \n",
       "2                                            0   \n",
       "3                                            0   \n",
       "4                                            0   \n",
       "...                                        ...   \n",
       "6503                                         0   \n",
       "6504                                         0   \n",
       "6505                                         0   \n",
       "6506                                         0   \n",
       "6507                                         0   \n",
       "\n",
       "      EC10_algae_EC10_POP endpoint match  EC10_algae_EC10_POP effect match  \n",
       "0                                      0                                 0  \n",
       "1                                      1                                 1  \n",
       "2                                      1                                 1  \n",
       "3                                      0                                 0  \n",
       "4                                      0                                 0  \n",
       "...                                  ...                               ...  \n",
       "6503                                   1                                 1  \n",
       "6504                                   1                                 1  \n",
       "6505                                   1                                 1  \n",
       "6506                                   1                                 1  \n",
       "6507                                   1                                 1  \n",
       "\n",
       "[6508 rows x 185 columns]"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "all_preds"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "all_preds.to_pickle(f'./data/predictions/combined_predictions.pkl.zip', compression='zip')"
   ]
  },
  {
   "attachments": {},
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Add errors from 10x10 CV"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "from development.figures.figure_utils.preprocess_data import Preprocess10x10Fold, GroupDataForPerformance\n",
    "from development.development_utils.preprocessing.Get_data_for_model import PreprocessData\n",
    "from tqdm.notebook import tqdm"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "training_data = pd.read_pickle('./data/tutorials/combined_predictions.pkl.zip', compression='zip')\n",
    "training_data['SMILES'] = training_data['SMILES_Canonical_RDKit'].copy()\n",
    "training_data = PreprocessData(training_data).GetCanonicalSMILES()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "def match(x, error_dict):\n",
    "    try:\n",
    "        return error_dict[x]\n",
    "    except:\n",
    "        return None"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "for species_group in ['fish', 'invertebrates','algae']:\n",
    "    for model in tqdm(['EC50','EC10','EC50EC10']):\n",
    "        if model != 'EC50EC10':\n",
    "            cvpreds = Preprocess10x10Fold(name=f'{model}_{species_group}', uselogdata=True, full_filepath=f'./data/results/{model}_{species_group}_predictions_100x_CV_RDkit.zip')\n",
    "        else:\n",
    "            cvpreds = Preprocess10x10Fold(name=f'{model}_{species_group}', uselogdata=True, full_filepath=f'./data/results/{model}_{species_group}_withoverlap_predictions_100x_CV_RDkit.zip')\n",
    "        \n",
    "        wavgcv = GroupDataForPerformance(cvpreds)\n",
    "        wavgcv['SMILES'] = wavgcv['Canonical_SMILES_figures'].copy()\n",
    "        wavgcv = PreprocessData(wavgcv).GetCanonicalSMILES()\n",
    "        error_dict = dict(zip(wavgcv.SMILES_Canonical_RDKit.tolist(), wavgcv.L1error.tolist()))\n",
    "\n",
    "        training_data[f'{model}_{species_group} L1Error'] = training_data.SMILES_Canonical_RDKit.apply(lambda x: match(x, error_dict))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "training_data.to_pickle('./data/tutorials/combined_predictions_and_errors.pkl.zip', compression='zip')"
   ]
  }
 ],
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  "kernelspec": {
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  "language_info": {
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  "orig_nbformat": 4,
  "vscode": {
   "interpreter": {
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