new_dataset.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "df = pd.read_csv('new_dataset/drugage.csv')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>compound_name</th>\n",
       "      <th>cas_number</th>\n",
       "      <th>species</th>\n",
       "      <th>strain</th>\n",
       "      <th>dosage</th>\n",
       "      <th>avg_lifespan_change</th>\n",
       "      <th>max_lifespan_change</th>\n",
       "      <th>gender</th>\n",
       "      <th>significance</th>\n",
       "      <th>pubmed_id</th>\n",
       "      <th>Unnamed: 10</th>\n",
       "      <th>Unnamed: 11</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>Ethanol</td>\n",
       "      <td>64-17-5</td>\n",
       "      <td>Drosophila mojavensis</td>\n",
       "      <td>A350</td>\n",
       "      <td>2%</td>\n",
       "      <td>57.65</td>\n",
       "      <td>NaN</td>\n",
       "      <td>FEMALE</td>\n",
       "      <td>O</td>\n",
       "      <td>13369</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>Ethanol</td>\n",
       "      <td>64-17-5</td>\n",
       "      <td>Drosophila mojavensis</td>\n",
       "      <td>A350</td>\n",
       "      <td>2%</td>\n",
       "      <td>59.55</td>\n",
       "      <td>NaN</td>\n",
       "      <td>MALE</td>\n",
       "      <td>O</td>\n",
       "      <td>13369</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>Ethanol</td>\n",
       "      <td>64-17-5</td>\n",
       "      <td>Drosophila mojavensis</td>\n",
       "      <td>A350</td>\n",
       "      <td>4%</td>\n",
       "      <td>28.42</td>\n",
       "      <td>NaN</td>\n",
       "      <td>FEMALE</td>\n",
       "      <td>O</td>\n",
       "      <td>13369</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>Ethanol</td>\n",
       "      <td>64-17-5</td>\n",
       "      <td>Drosophila mojavensis</td>\n",
       "      <td>A350</td>\n",
       "      <td>4%</td>\n",
       "      <td>21.75</td>\n",
       "      <td>NaN</td>\n",
       "      <td>MALE</td>\n",
       "      <td>O</td>\n",
       "      <td>13369</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>Ethanol</td>\n",
       "      <td>64-17-5</td>\n",
       "      <td>Drosophila mojavensis</td>\n",
       "      <td>A420</td>\n",
       "      <td>2%</td>\n",
       "      <td>89.09</td>\n",
       "      <td>NaN</td>\n",
       "      <td>FEMALE</td>\n",
       "      <td>O</td>\n",
       "      <td>13369</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</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",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3260</th>\n",
       "      <td>Glutathione</td>\n",
       "      <td>98726-08-0</td>\n",
       "      <td>Caenorhabditis elegans</td>\n",
       "      <td>N2</td>\n",
       "      <td>5 mM</td>\n",
       "      <td>-13.90</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>S</td>\n",
       "      <td>34267196</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3261</th>\n",
       "      <td>N-acetyl serine</td>\n",
       "      <td>16354-58-8</td>\n",
       "      <td>Caenorhabditis elegans</td>\n",
       "      <td>N2</td>\n",
       "      <td>5 mM</td>\n",
       "      <td>-1.34</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NS</td>\n",
       "      <td>34267196</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3262</th>\n",
       "      <td>Acivicin</td>\n",
       "      <td>42228-92-2</td>\n",
       "      <td>Caenorhabditis elegans</td>\n",
       "      <td>N2</td>\n",
       "      <td>75 μM</td>\n",
       "      <td>1.46</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NS</td>\n",
       "      <td>34267196</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3263</th>\n",
       "      <td>Diamide</td>\n",
       "      <td>10465-78-8</td>\n",
       "      <td>Caenorhabditis elegans</td>\n",
       "      <td>N2</td>\n",
       "      <td>2.5 mM</td>\n",
       "      <td>1.74</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NS</td>\n",
       "      <td>34267196</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3264</th>\n",
       "      <td>Diamide</td>\n",
       "      <td>10465-78-8</td>\n",
       "      <td>Caenorhabditis elegans</td>\n",
       "      <td>N2</td>\n",
       "      <td>5 mM</td>\n",
       "      <td>-24.88</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>S</td>\n",
       "      <td>34267196</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>3265 rows × 12 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "        compound_name  cas_number                 species strain  dosage  \\\n",
       "0             Ethanol     64-17-5   Drosophila mojavensis   A350      2%   \n",
       "1             Ethanol     64-17-5   Drosophila mojavensis   A350      2%   \n",
       "2             Ethanol     64-17-5   Drosophila mojavensis   A350      4%   \n",
       "3             Ethanol     64-17-5   Drosophila mojavensis   A350      4%   \n",
       "4             Ethanol     64-17-5   Drosophila mojavensis   A420      2%   \n",
       "...               ...         ...                     ...    ...     ...   \n",
       "3260      Glutathione  98726-08-0  Caenorhabditis elegans     N2    5 mM   \n",
       "3261  N-acetyl serine  16354-58-8  Caenorhabditis elegans     N2    5 mM   \n",
       "3262         Acivicin  42228-92-2  Caenorhabditis elegans     N2   75 μM   \n",
       "3263          Diamide  10465-78-8  Caenorhabditis elegans     N2  2.5 mM   \n",
       "3264          Diamide  10465-78-8  Caenorhabditis elegans     N2    5 mM   \n",
       "\n",
       "      avg_lifespan_change  max_lifespan_change  gender significance  \\\n",
       "0                   57.65                  NaN  FEMALE            O   \n",
       "1                   59.55                  NaN    MALE            O   \n",
       "2                   28.42                  NaN  FEMALE            O   \n",
       "3                   21.75                  NaN    MALE            O   \n",
       "4                   89.09                  NaN  FEMALE            O   \n",
       "...                   ...                  ...     ...          ...   \n",
       "3260               -13.90                  NaN     NaN            S   \n",
       "3261                -1.34                  NaN     NaN           NS   \n",
       "3262                 1.46                  NaN     NaN           NS   \n",
       "3263                 1.74                  NaN     NaN           NS   \n",
       "3264               -24.88                  NaN     NaN            S   \n",
       "\n",
       "      pubmed_id  Unnamed: 10  Unnamed: 11  \n",
       "0         13369          NaN          NaN  \n",
       "1         13369          NaN          NaN  \n",
       "2         13369          NaN          NaN  \n",
       "3         13369          NaN          NaN  \n",
       "4         13369          NaN          NaN  \n",
       "...         ...          ...          ...  \n",
       "3260   34267196          NaN          NaN  \n",
       "3261   34267196          NaN          NaN  \n",
       "3262   34267196          NaN          NaN  \n",
       "3263   34267196          NaN          NaN  \n",
       "3264   34267196          NaN          NaN  \n",
       "\n",
       "[3265 rows x 12 columns]"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array(['Gluconic acid', 'Lactic acid', 'Tartaric acid',\n",
       "       'sodium L-thiazolidine-4-carboxylate',\n",
       "       'magnesium L-thiazolidine-4-carboxylate',\n",
       "       '2-Ethyl-6-methylpyridin-3-ol hydrochloride', 'Diiodomethane',\n",
       "       'Iodine', 'Sodium borate', '2,3-Dihydroxybenzoic acid',\n",
       "       'Aluminium chloride', 'Hydrocortisone acetate', 'Aspirin',\n",
       "       'Pantothenic acid', 'Inositol', 'Meclofenoxate',\n",
       "       'Polyvinylpyrrotidone', 'Dexamethasone sodium phosphate',\n",
       "       'Fluprednisolone', '3:1 Mixture: salicyl-salicylic acid + aspirin',\n",
       "       'Acetaminophen', 'Diphenhydramine HCl', 'Doxylamine succinate',\n",
       "       'Tripelennamine HCl', 'Chloroquine phosphate', 'Colchine',\n",
       "       'Aluminum acetylsalicylate', 'Salicylamide', 'Sodium salicylate',\n",
       "       'Bismuth sodium tryglycollamate', 'Indomethacin', 'Phenylbutazone',\n",
       "       'Carbinoxamine maleate', 'Cyclizine HCl',\n",
       "       'Chlorpheniramine maleate', 'Procaine HCl', 'Chlorpromazine HCl',\n",
       "       'Cadmium chloride', 'Cupric lactate', 'Cupric formate',\n",
       "       'Acetazolamide', 'Thiazolidine carboxylic acid', 'Vitamin E',\n",
       "       '2,4-dinitrophenol', 'NDGA', 'Vitamin A palmitate',\n",
       "       'Black tea extract', 'Epicatechin', 'Green tea extract',\n",
       "       'Tea (Camellia sinensis) extract', 'Methylene blue', 'Riboflavin',\n",
       "       'N-acetyl-L-cysteine', 'Epithalamin', 'Melatonin', 'Epitalon',\n",
       "       '4-phenylbutyrate', 'Carnosine', 'Fisetin', 'Resveratrol',\n",
       "       'Alpha-lipoic acid', 'Trichostatin A', 'Aurintricarboxylic acid',\n",
       "       'Erythorbic acid', 'Rhodiola rosea', 'Calcium Pantothenate',\n",
       "       'Sodium Yeast Nucleate', 'Pyridoxine ', 'SkQ1', 'Lamotrigine',\n",
       "       'Rhodiola rosea extract', 'Spermidine', 'LY-294002', 'Rapamycin',\n",
       "       'Curcumin', 'S,S-trolox-carnosine',\n",
       "       'Stachys lavandulifolia ethanol extract',\n",
       "       'Stachys lavandulifolia water extract', 'Apple polyphenols',\n",
       "       'Nectarine', 'Pyrrolidine dithiocarbamate', 'Rasayana',\n",
       "       'Rosa damascena extract', 'Blueberry extract', 'Minocycline',\n",
       "       'Erbstatin analog', 'AG-490', 'Everolimus', 'HA-1004', 'HA-1077',\n",
       "       'Indirubin', 'PD-98059', 'PP2 AG1879', 'Quercetin dihydrate',\n",
       "       'KN-93', 'SB203580', 'SP600125', 'Tyrphostin 1', 'Tyrphostin 9',\n",
       "       'Tyrphostin AG 1295', 'Tyrphostin AG 1478', 'Staurosporine',\n",
       "       'Simvastatin', '3,4-dihydroxybenzaldehyde', 'D-chiro-inositol',\n",
       "       'Pinitol', 'Cynomorium songaricum Rupr.', 'Black rice extract',\n",
       "       'Sevelamer', 'Sodium butyrate', 'Metformin',\n",
       "       'Freeze dried royal jelly', 'Sesame',\n",
       "       'Rhodiola rosea root extract', 'Lutein', 'Wortmannin',\n",
       "       'Korean red ginseng tonic', 'AU701', 'CU701', 'Cranberry extract',\n",
       "       'Korean mistletoe extract', 'Ludwigia octovalvis extract',\n",
       "       'Emblica officinalis', 'Turmeric powder', 'Green tea polyphenols',\n",
       "       'Nordihydroguaiaretic acid', 'Cinnamon Extract', 'Ibuprofen',\n",
       "       'Pomegrenate juice',\n",
       "       'Proanthocyanidins from Kunlun Chrysanthemum flowers',\n",
       "       'Trametinib', 'Beta-Guanidinopropionic acid',\n",
       "       'Cranberry anthocyanin extract', 'Cordyceps sinensis oral liquid',\n",
       "       'NS-398', 'APHS', 'Epigallocatechin-3-gallate', 'Prunetin',\n",
       "       'Baicalein', 'Lithium Chloride', 'Royal Jelly Protein',\n",
       "       'Dimethyl Sulfide', 'Crocus Sativus Aqueous Extract',\n",
       "       '2,5-Dimethyl-Celecoxib', 'Quercetin', 'jujube fruit powder',\n",
       "       'Rutin', 'Colanic acid', 'Guduchi Churna',\n",
       "       'Platanus orientalis Extract', 'Tiliroside', 'J147', 'Torin 1',\n",
       "       'Fucoxanthin', 'Tert-butyl hydroperoxide', 'Lithocholic acid',\n",
       "       'Glucomannan Hydrolysate', 'N-Acetyl Cysteine', 'Aronia extract',\n",
       "       'Rifampicin', 'Allantoin',\n",
       "       'Omega-3 Monoacylglyceride Docosahexaenoic acid', 'ursolic acid',\n",
       "       '4,4′-dimethoxychalcone', 'Alpha-ketoglutarate', 'Agmatine',\n",
       "       'Ellagic acid', 'Capsaicin', 'alpha-ketoglutaric acid',\n",
       "       'Haloperidol', 'LY165_163', 'Mianserin', 'Promethazine-HCL',\n",
       "       'Chlorophenyalanine', 'Phenyl furoxancarbonitrile', 'PPG',\n",
       "       'Epoxy Pregnenolone', 'Nicolsamide', 'Pterostilbene', '4112_3315',\n",
       "       'Alln', 'Cannabidiol', 'Methanol', 'Promethazine', 'Thioridazine',\n",
       "       'Vincristine sulfate', 'Chlorhexidine', 'Fluspirilene',\n",
       "       'Nocodazole', 'Hydroxyprogesterone caproate', 'Tetracycline HCL',\n",
       "       'Ziprasidone HCl', 'Pirenperone', 'NSC666076',\n",
       "       'ScopolamineNbutylbromide', 'AmikacinHydrate', 'Auraptene',\n",
       "       'Bupivacaine HCl', 'Cryptotanshinone', 'DTT', 'Ethoxzolamide',\n",
       "       'Fluvoxamine', 'Geldanamycin', 'Lorglumide Sodium',\n",
       "       'Morpholinosydnonimine HCl', 'Mycophenolic Acid', 'Nafadotride',\n",
       "       'Ritodrine HCl', 'Phenoxybenzamine HCl', 'Salsalate', 'SR27897',\n",
       "       'Tetramethypyrazine', 'ZD7114', 'Ononetin', 'Pinvarium Bromide',\n",
       "       'Dihydromyricetin', 'Withaferin A', 'Xanthohumol', 'CMS121'],\n",
       "      dtype=object)"
      ]
     },
     "execution_count": 22,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df[(df.species == 'Drosophila melanogaster') & (df.avg_lifespan_change >= 5)]['compound_name'].unique()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array(['2-Selenium-bridged β-cyclodextrin',\n",
       "       '2-Selenium-bridged-beta-cyclodextrin', 'Floxuridine', 'Vitamin E',\n",
       "       'LY-294002', 'Tocotrienol', 'EUK-134', 'EUK-8', 'Coenzyme Q10',\n",
       "       'Resveratrol', '3,3-diethyl-2-pyrrolidinone', 'Ethosuximide',\n",
       "       'Trimethadione', 'Dauer-inducing Pheromone',\n",
       "       'Crude BB extract (Vaccinium angustifolium)', 'Ampicillin',\n",
       "       'Tamarixetin', 'Ginkgo biloba extract', 'Alpha-lipoic acid',\n",
       "       'Gamma-tocopherol', 'Pregnenolone', '4-dafachronic acid',\n",
       "       '2-deoxy-D-glucose', 'Lithium Chloride', 'Quercetin', 'Mianserin',\n",
       "       'Hydrogen Sulphide', 'Myxothiazol', 'FCCP', 'Valproic acid',\n",
       "       'Platinum nanoparticles', 'Reserpine',\n",
       "       'Eleutherococcus senticosus root extract',\n",
       "       'Rhodiola rosea root extract', 'Trolox', 'Taxifolin',\n",
       "       'Propyl gallate', 'Epigallocatechin-3-gallate',\n",
       "       'Nicotinamide adenine dinucleotide',\n",
       "       'Carbonylcyanide-3-chlorophenylhydrazone', 'Catechin', 'Juglone',\n",
       "       'Oxaloacetate', 'Spermidine', 'Acetic Acid',\n",
       "       'Reishi polysaccharide', 'Glucose', 'Sorbitol', 'Metformin',\n",
       "       'SQDB', 'Tannic acid', 'Phaseolus vulgaris Extract', 'Trehalose',\n",
       "       'Maltose', 'Epicatechin', 'DhHP-6', 'Apple polyphenols',\n",
       "       'Procyanidins', 'Dimethyl sulfoxide', 'Electrolyzed reduced water',\n",
       "       'Dapsone', 'Sodium pyruvate', 'Paraquat', 'Dichloroacetate',\n",
       "       'Glaucarubinone', 'Diallyl trisulfide', 'Celecoxib',\n",
       "       'Thioflavin T', 'Caffeic acid', 'Rosmarinic acid', 'Q3M', \"Q3'G\",\n",
       "       'Ferulsinaic acid', 'Naphthazarin', 'Oxoline', 'Plumbagin',\n",
       "       'Isorhamnetin', 'Tamarixetin\\t', 'Gallic Acid', 'Ellagic acid',\n",
       "       'Curcumin', 'Protease treated royal jelly',\n",
       "       'Astragalus membranaceus polysaccharide', 'Lonidamine',\n",
       "       'Astaxanthin', 'Dafadine-A', 'Acetaminophen', 'Baicalein',\n",
       "       'Bacitracin', 'Ciclopirox olamine', 'Myricetin', 'Kaempferol',\n",
       "       'Icariin', 'Damnacanthus officinarum leaf extract',\n",
       "       'Damnacanthus officinarum root extract', 'Proline',\n",
       "       'Proanthocycanidin', '1,2,4-triazolo[1,5-a]pyridine', 'HF-HQ',\n",
       "       'HuminFeed', 'Rapamycin', 'Tyrosol', 'Cranberry extract',\n",
       "       'Salicylic acid', 'Aspirin', 'Quinic acid',\n",
       "       '4-hydroxy-E-globularinin', 'Dimethyl formamide', 'Omega-6',\n",
       "       'MAHMA-NONOate', 'DETA NONOate', 'Malate', 'Fumarate', 'Ascr#3',\n",
       "       'Ascr#2', 'Huperzine A', 'Platycladus orientalis seed extract',\n",
       "       'Fish oil', 'Arsenite', 'Phenformin', 'Pictilisib',\n",
       "       'Phosphatidylinositol ether lipid analogue 6',\n",
       "       'Phosphatidylinositol ether lipid analogue 24 ', 'Clofibrate',\n",
       "       'Bezafibrate', 'Fenofibrate', 'Chloramphenicol', 'Doxycycline',\n",
       "       'Ethidium bromide', 'Protocatechuic acid', 'Whole apple extract',\n",
       "       'Sulfamethoxazole', '1-methyl nicotinamide', 'Nicotinamide',\n",
       "       '(R,R)-cis-Diethyl tetrahydro-2,8-chrysenediol',\n",
       "       '3,4-dichloroisocoumarin', 'AMN082',\n",
       "       '4-phenyl-3-furoxancarbonitrile',\n",
       "       '7-cyclopentyl-5-(4-phenoxy)phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamine',\n",
       "       'Amperozide hydrochloride', 'Amoxapine', 'BRL 15572',\n",
       "       'Beta-Estradiol', 'BRL 50481', 'Chlorprothixene hydrochloride',\n",
       "       'Cis-(Z)-Flupenthixol dihydrochloride', 'Cinnarizine',\n",
       "       'Cortexolone maleate', 'BTCP hydrochloride', 'Cyclosporin A',\n",
       "       'Danazol', 'Cyproterone acetate', 'DAPH',\n",
       "       'Dihydroergotamine methanesulfonate',\n",
       "       'Demeclocycline hydrochloride',\n",
       "       'Dihydroergocristine methanesulfonate', 'Doxazosin mesylate',\n",
       "       'Doxycycline hydrochloride', 'Eliprodil',\n",
       "       'Guanfacine hydrochloride', 'Guanabenz acetate',\n",
       "       'Hexahydro-sila-diphenidol', 'Kenpaullone', 'Ketanserin tartrate',\n",
       "       'LFM-A13', 'Loratadine', 'Loxapine succinate', 'LY-165,163',\n",
       "       'LY-367,265', 'Metergoline', 'Methylergonovine maleate',\n",
       "       'Minocycline hydrochloride',\n",
       "       'N-(2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl)-3-methoxybenzamide',\n",
       "       'Naftopidil dihydrochloride', 'Nortriptyline hydrochloride',\n",
       "       'Octoclothepin maleate', 'Oxatomide', 'Nicardipine hydrochloride',\n",
       "       'Promethazine hydrochloride', 'Pergolide methanesulfonate',\n",
       "       'Nitrendipine', 'Quinidine sulfate',\n",
       "       'Propionylpromazine hydrochloride', 'SU 4312',\n",
       "       'Thioridazine hydrochloride', 'Psora-4',\n",
       "       'Trequinsin hydrochloride', 'Tyrphostin AG 1478', 'Vinpocetine',\n",
       "       'Vincristine sulfate', 'MPTP', 'Piericidin A', 'Rotenone',\n",
       "       'Chicoric acid', 'GYY4137', 'Vitamin D3', 'Polydatin',\n",
       "       'Korean mistletoe extract', 'Celastrol', 'Sesamin',\n",
       "       'N-acetylglucosamine', 'D-glucosamine', 'Caffeine',\n",
       "       'Alpha-ketoglutarate', 'Beta-caryophyllene', 'Fluvastatin',\n",
       "       'Huanshao dan', 'Erchen wan', 'Liuwei dihuang wan', 'Shengmai yin',\n",
       "       'Shiquan dabu wan', 'Caffeic acid phenethylester',\n",
       "       'D-beta-hydroxybutyrate', 'Astragalus polysaccharide',\n",
       "       'Mulberry leaf polyphenols',\n",
       "       'Acanthopanax sessiliflorus stem extract', 'Myriocin', 'PDMP',\n",
       "       'D609', 'G109', 'Royalactin', 'Ibuprofen',\n",
       "       'Edetate Calcium Disodium', 'Dibromoacetic acid',\n",
       "       'N-nitrosodimethylamine', 'Genistein', 'Specioside', 'Agmatine',\n",
       "       'Alanine', 'Arginine', 'Asparagine', 'Beta-alanine', 'Caprylate',\n",
       "       'Betaine', 'Cysteine', 'Carnosine', 'D-alanine', 'D-aspartate',\n",
       "       'D-glutamate', 'DL-isocitrate', 'DL-lactate', 'Galactose',\n",
       "       'Gluconate', 'Glutamate', 'Glutamine', 'Glycerol', 'Glycine',\n",
       "       'Histidine', 'Homocysteine', 'Inositol', 'Leucine',\n",
       "       'L-histidine methyl ester', 'L-theanine', 'Lysine', 'Methionine',\n",
       "       'N-acetyl-l-histidine', 'Ornithine', 'Phosphoenolpyruvate',\n",
       "       'Picolinic acid', 'Putrescine', 'Ribose', 'Serine', 'Succinate',\n",
       "       'Taurine', 'Tryptophan', 'Threonine', 'Tyrosine', 'Valine',\n",
       "       'Xylose', 'Rifampicin', 'Rifamycin SV',\n",
       "       '10-hydroxy-2-decenoic Acid', 'Garlic extract',\n",
       "       'Recombinant buckwheat trypsin inhibitor',\n",
       "       'Soybean trypsin inhibitor', 'Dehydroabietic acid', 'Echinacoside',\n",
       "       'N-acetyl-L-cysteine', 'Otophylloside B', '(Iso)lappaol A',\n",
       "       'Arctigenin', 'Arctiin', 'Lappaol C', 'Matairesinol', 'Lappaol F',\n",
       "       'Verminoside', '(R)-2-hydroxyglutarate', '(S)-2-hydroxyglutarate',\n",
       "       'Panax notoginseng main root polysaccharide', 'Fucoxanthin',\n",
       "       'Acacetin 7-O-alpha-l-rhamnopyranosyl (1_2) beta-D-xylopyranoside',\n",
       "       'Vitexin', 'Folic acid', 'Oleanolic acid', 'L-Leucine', 'L-Valine',\n",
       "       'L-isoleucine', 'Glycyrrhizae radix', 'Allantoin',\n",
       "       'Trichostatin A', 'Dafachronic Acid', 'Hon Tsai Tai Extract',\n",
       "       'α‐ketoisovalerate', 'α‐keto‐β‐methylvalerate',\n",
       "       '4‐methyl‐2‐oxovalerate', 'Pyruvate', 'Sodium Chloride',\n",
       "       'Potassium Chloride', '18α-Glycyrrhetinic acid', 'Captopril',\n",
       "       'Withanolide A', 'Tyrosine-Alanine Dipeptide', 'Chlorophyll',\n",
       "       'TPEN', 'Pyrroloquinoline quinone', 'Oxyresveratrol',\n",
       "       'Nitrophenyl piperazine containing compound 1', 'Chlorogenic Acid',\n",
       "       'Sesame Cake Peptides', 'Urolithin A', 'Urolithin B',\n",
       "       'Urolithin C', 'Urolithin D',\n",
       "       'Ribes fasciculatum eylacetate fraction',\n",
       "       'Alaskan Blueberry Extract', 'Salicylamine', 'Fructose',\n",
       "       'ursolic acid', 'Dimethyl Sulfide', 'Polyherbal phytomedicine',\n",
       "       'M084', 'trans-2,40,5-trihydroxystilbene', 'Silymarin',\n",
       "       'Silychristin A/B', 'Silydianin', 'Silybin A/B', 'Isosilybin A/B',\n",
       "       '2,3-dehydrosilybin', '2,3-Dehydrosilybin A',\n",
       "       '2,3-Dehydrosilybin B', 'Butylated hydroxyanisole',\n",
       "       'Buthus martensii Karsch Polypeptide Toxin ', 'Piceatannol',\n",
       "       'Oleic Acid', 'Palmitoleic acid', 'cis-vaccenic acid ',\n",
       "       'Tomatidine', 'Calycosin', 'Triptolide', 'Colanic acid',\n",
       "       'Chlorophytum borivilianum polysaccharide extract',\n",
       "       'α‐linolenic acid', 'Indole', 'Selenocysteine', 'Diosgenin',\n",
       "       'd-Allulose', 'Shatavarin IV', 'Emodin', 'Kinetin', 'para-topolin',\n",
       "       'Hydralazine', 'Ikarugamycin', 'Arbutin',\n",
       "       'phenylethanoid glycosides', 'Naringin', 'Luteolin',\n",
       "       'S-allylmercapto-N-acetylcysteine',\n",
       "       '1,2,3-Triazolyl ester of ketorolac ', 'Mussel peptides',\n",
       "       'DNIC-1a', 'Methyl 3,4-dihydroxybenzoate', 'Holothuria scabra',\n",
       "       'guarana ethanolic extract', '6-shogaol', 'Enoxacin',\n",
       "       '2,5-Di-tert-butylhydroquinone', 'Thapsigargin', 'Damaurone D',\n",
       "       'Polygonum multiflorum Extract', '1-methylxanthine',\n",
       "       '7-methylxanthine', '1,3-dimemethyl Xan', '1,7-dimethylxanthine',\n",
       "       'Sesamol', '5-octanoyl salicylic acid', 'Blueberry extract',\n",
       "       'Lonicera japonica', 'East Indian sandalwood oil', 'α-Santalol',\n",
       "       'β-Santalol', 'Ganoderma lucidum extract', 'Minocycline',\n",
       "       'ethanol extract of Agrimonia procera herba', 'Paxilline',\n",
       "       'Isoprenol', 'Tanespimycin', 'CGP37157', 'Carnosic acid',\n",
       "       '4,4′-dimethoxychalcone', 'ABC28', 'ABC63', 'KT140', 'BIA 10-2639',\n",
       "       'ABC26', 'KC01', 'ABC30', 'KT120', 'JT271-3', 'ABC53', 'KT172',\n",
       "       'ABC92', 'ABC5', 'KT170', 'JW1039', 'ABC35', 'ABC101', 'ABC23',\n",
       "       'KT167', 'KT203', 'ABC52', 'KT135', 'Monorden', 'Felbinac',\n",
       "       'Anisomycin', 'Azacytidine', 'Metamizole', 'Alsterpaullone',\n",
       "       'Thymine', 'Orotate', 'Cytidine', 'Carnosol',\n",
       "       'Phosphatidylcholine', 'Theophylline', 'Nordihydroguaiaretic acid',\n",
       "       'Betula utilis', 'Hypotaurine', 'NP1', 'alpha-ketoglutaric acid',\n",
       "       'Gr-4D', 'O13', 'Phosphatidylserine', 'Nobiletin', 'Coix seed oil',\n",
       "       'Lovastin', 'Simvastatin', 'Uric acid', 'Verapamil',\n",
       "       'Raspberry extract', 'Tectochrysin', 'Catechinic acid', 'FW1251',\n",
       "       'FW1256', '5′-Hydroxy-6, 7, 8, 3′, 4′-pentamethoxyflavone',\n",
       "       'Prenol', 'Secoisolariciresinol Diglucoside', 'Astragaloside IV',\n",
       "       'Arecoline', 'myo-inositol', 'IP6', 'Sappanone A', 'Berberine',\n",
       "       \"4'-Demethylpipodophyllotoxin\", 'Cetylpyridinium chloride',\n",
       "       'Gedunin', 'SKF 95282 dimaleate', '6526-0645',\n",
       "       'NSC170984 (Pimozide)', 'Tetracycline HCL II', 'Wortmanin',\n",
       "       'Amikacin hydrate', 'Amlexanox', 'Memantine Hydrochloride',\n",
       "       'Tetraethylammonium chloride', 'Tetramethylpyrazine',\n",
       "       'Flunarizine hydrochloride II', 'Formonoetin', 'Cannabidiol',\n",
       "       'Kanamycin A sulfate', 'Geri-BP002A', 'Tetracycline HCL',\n",
       "       'Dihydrorotenon', 'Flunarizine hydrochloride',\n",
       "       'Bupivacaine Hydrochloride', '3-Methoxycatechol II', 'Hispidol',\n",
       "       'AZD2281', 'Metolazone', 'L-Carnitine', 'STX64', 'Sulforaphane',\n",
       "       'Rebaudioside A', 'Estradiol valerate', 'Chrysin',\n",
       "       'Triiodothyronine', 'Ferulic Acid', 'Trilobatin',\n",
       "       'Phosphatidylethanolamine', 'HF'], dtype=object)"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df[(df.species == 'Caenorhabditis elegans') & (df.avg_lifespan_change >= 5)]['compound_name'].unique()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {},
   "outputs": [],
   "source": [
    "cepi = pd.read_csv('C Elegans dataset examples\\Version-1 datasets (no score threshold)\\CElegans Protein Interactors dataset_v1.tsv', sep='\\t')\n",
    "dmpi = pd.read_csv('Drosophila datasets (validation experiment)/Drosophila Protein Interactors .tsv', sep='\\t')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "AG-490\n",
      "Bupivacaine HCl\n",
      "HA-1077\n",
      "LY-294002\n",
      "Staurosporine\n",
      "Sodium borate\n",
      "Cryptotanshinone\n",
      "Pinitol\n",
      "SB203580\n",
      "Epitalon\n",
      "Withaferin A\n",
      "Riboflavin\n",
      "Capsaicin\n",
      "Nafadotride\n",
      "Rutin\n",
      "Lutein\n",
      "Fisetin\n",
      "KN-93\n",
      "Tiliroside\n",
      "Indirubin\n",
      "Trametinib\n"
     ]
    }
   ],
   "source": [
    "for compound in dmpi[dmpi.Class == 1]['STITCH_Compound'].values:\n",
    "    if (compound in df[(df.species == 'Drosophila melanogaster') & (df.avg_lifespan_change >= 5)]['compound_name'].unique()):\n",
    "        print(compound)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "22"
      ]
     },
     "execution_count": 29,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "len(dmpi[dmpi.Class == 1]['STITCH_Compound'].values)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 72,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>compound_name</th>\n",
       "      <th>cas_number</th>\n",
       "      <th>species</th>\n",
       "      <th>strain</th>\n",
       "      <th>dosage</th>\n",
       "      <th>avg_lifespan_change</th>\n",
       "      <th>max_lifespan_change</th>\n",
       "      <th>gender</th>\n",
       "      <th>significance</th>\n",
       "      <th>pubmed_id</th>\n",
       "      <th>Unnamed: 10</th>\n",
       "      <th>Unnamed: 11</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1860</th>\n",
       "      <td>(R)-2-hydroxyglutarate</td>\n",
       "      <td>13095-47-1</td>\n",
       "      <td>Caenorhabditis elegans</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8 mM</td>\n",
       "      <td>42.9</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>S</td>\n",
       "      <td>26190651</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1862</th>\n",
       "      <td>(S)-2-hydroxyglutarate</td>\n",
       "      <td>13095-48-2</td>\n",
       "      <td>Caenorhabditis elegans</td>\n",
       "      <td>NaN</td>\n",
       "      <td>8 mM</td>\n",
       "      <td>31.8</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>S</td>\n",
       "      <td>26190651</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "               compound_name  cas_number                 species strain  \\\n",
       "1860  (R)-2-hydroxyglutarate  13095-47-1  Caenorhabditis elegans    NaN   \n",
       "1862  (S)-2-hydroxyglutarate  13095-48-2  Caenorhabditis elegans    NaN   \n",
       "\n",
       "     dosage  avg_lifespan_change  max_lifespan_change gender significance  \\\n",
       "1860   8 mM                 42.9                  NaN    NaN            S   \n",
       "1862   8 mM                 31.8                  NaN    NaN            S   \n",
       "\n",
       "      pubmed_id  Unnamed: 10  Unnamed: 11  \n",
       "1860   26190651          NaN          NaN  \n",
       "1862   26190651          NaN          NaN  "
      ]
     },
     "execution_count": 72,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df[df['compound_name'].str.contains('hydroxyglutarate')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array(['2-hydroxyglutarate', 'Alpha-ketoisovalerate',\n",
       "       'Alpha-ketoglutarate', ..., 'Doxycycline', 'Methacycline',\n",
       "       'Dafachronic Acid'], dtype=object)"
      ]
     },
     "execution_count": 35,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "cepi.STITCH_Compound.values"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Methanol\n",
      "LY-294002\n",
      "Norcantharidin\n"
     ]
    }
   ],
   "source": [
    "for compound in dmpi.STITCH_Compound.values:\n",
    "    if (compound in cepi.STITCH_Compound.values):\n",
    "        print(compound)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>compound_name</th>\n",
       "      <th>cas_number</th>\n",
       "      <th>species</th>\n",
       "      <th>strain</th>\n",
       "      <th>dosage</th>\n",
       "      <th>avg_lifespan_change</th>\n",
       "      <th>max_lifespan_change</th>\n",
       "      <th>gender</th>\n",
       "      <th>significance</th>\n",
       "      <th>pubmed_id</th>\n",
       "      <th>Unnamed: 10</th>\n",
       "      <th>Unnamed: 11</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "Empty DataFrame\n",
       "Columns: [compound_name, cas_number, species, strain, dosage, avg_lifespan_change, max_lifespan_change, gender, significance, pubmed_id, Unnamed: 10, Unnamed: 11]\n",
       "Index: []"
      ]
     },
     "execution_count": 49,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df[df.cas_number == '636-67-9']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 77,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Instance_Index</th>\n",
       "      <th>STITCH Code</th>\n",
       "      <th>STITCH_Compound</th>\n",
       "      <th>InteractorsList</th>\n",
       "      <th>InteractorsCount</th>\n",
       "      <th>6239.H13N06.6b</th>\n",
       "      <th>6239.C41G7.9b</th>\n",
       "      <th>6239.F15A8.5a</th>\n",
       "      <th>6239.T07C4.8</th>\n",
       "      <th>6239.Y39G8B.5</th>\n",
       "      <th>...</th>\n",
       "      <th>6239.T28F3.1a.2</th>\n",
       "      <th>6239.F10G7.8.3</th>\n",
       "      <th>6239.F35G12.12.1</th>\n",
       "      <th>6239.F49C12.8.1</th>\n",
       "      <th>6239.T12G3.1a.1</th>\n",
       "      <th>6239.EEED8.9.2</th>\n",
       "      <th>6239.F53H1.4a.1</th>\n",
       "      <th>6239.C01F6.1.1</th>\n",
       "      <th>6239.F52C12.6</th>\n",
       "      <th>Class</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>1</td>\n",
       "      <td>CIDm00000043</td>\n",
       "      <td>2-hydroxyglutarate</td>\n",
       "      <td>6239.B0035.8, 6239.B0238.10.2, 6239.B0261.6a, ...</td>\n",
       "      <td>216</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</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>1</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>1 rows × 5794 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "   Instance_Index   STITCH Code     STITCH_Compound  \\\n",
       "0               1  CIDm00000043  2-hydroxyglutarate   \n",
       "\n",
       "                                     InteractorsList  InteractorsCount  \\\n",
       "0  6239.B0035.8, 6239.B0238.10.2, 6239.B0261.6a, ...               216   \n",
       "\n",
       "   6239.H13N06.6b  6239.C41G7.9b  6239.F15A8.5a  6239.T07C4.8  6239.Y39G8B.5  \\\n",
       "0               0              0              0             0              0   \n",
       "\n",
       "   ...  6239.T28F3.1a.2  6239.F10G7.8.3  6239.F35G12.12.1  6239.F49C12.8.1  \\\n",
       "0  ...                0               0                 0                0   \n",
       "\n",
       "   6239.T12G3.1a.1  6239.EEED8.9.2  6239.F53H1.4a.1  6239.C01F6.1.1  \\\n",
       "0                0               0                0               0   \n",
       "\n",
       "   6239.F52C12.6  Class  \n",
       "0              0      1  \n",
       "\n",
       "[1 rows x 5794 columns]"
      ]
     },
     "execution_count": 77,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "cepi[cepi['STITCH_Compound'].str.contains('hydroxyglutarate')]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 86,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0 2-hydroxyglutarate\n",
      "1 Alpha-ketoisovalerate\n",
      "2 Alpha-Ketoisocaproate\n",
      "3 gamma-aminobutyric acid (GABA)\n",
      "4 Delta-aminovaleric acid\n",
      "5 5-hydroxytryptophan\n",
      "6 Acetate\n",
      "7 Acetamide\n",
      "8 Betaine aldehyde\n",
      "9 aminooxyacetic acid (AOAA\n",
      "10 Catechol\n",
      "11 Choline\n",
      "12 Citric Acid\n",
      "13 Chloride\n",
      "14 Salicylate\n",
      "15 Octanoate\n",
      "16 Sulfur\n",
      "17 R)-3-hydroxybutyrate\n",
      "18 Bupropion\n",
      "19 N1-methylnicotinamide\n",
      "20 palmitoylcarnitine\n",
      "21 1-Aminocyclopropanecarboxylic acid hydrochloride\n",
      "22 Phosphonoacetic acid\n",
      "23 DOPAC\n",
      "24 EACA\n",
      "25 Lactate\n",
      "26 D-Serine\n",
      "27 Dihydroxyacetone\n",
      "28 DMSO\n",
      "29 Dopamine\n",
      "30 Quinol\n",
      "31 Hydroxylamine\n",
      "32 Liothyronine sodium salt\n",
      "33 Myo-Inositol\n",
      "34 N-acetylserotonin\n",
      "35 Vitamin B\n",
      "36 Potassium p-aminobenzoate\n",
      "37 Phenylalanine\n",
      "38 Methoxatin\n",
      "39 Propionate\n",
      "40 Pyrazinecarboxamide\n",
      "41 Pyruvic Acid\n",
      "42 Quinolinic acid\n",
      "43 Sulphate\n",
      "44 Isocitrate\n",
      "45 2,3-dichloro-alpha-methylbenzylamine\n",
      "46 6-Chloro-PB hydrobromide\n",
      "47 7-OH-DPAT\n",
      "48 8-OH-DPAT\n",
      "49 amino-3-hydroxy-5-methylisoxazole-4-propionic acid\n",
      "50 Chloro-APB hydrobromide\n",
      "51 cis-2,3-piperidine dicarboxylic acid\n",
      "52 2,5-dimethoxy-4-iodoamphetamine\n",
      "53 3-amino-1-hydroxy-2-pyrrolidone\n",
      "54 Ibotenic acid\n",
      "55 Gallopamil\n",
      "56 N-Allylnormetazocine\n",
      "57 Normetanephrine\n",
      "58 Octoclothepin\n",
      "59 2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin\n",
      "60 Skf-77434\n",
      "61 SKF-38393 hydrochloride\n",
      "62 Vanillylmandelic acid\n",
      "63 Perillic acid\n",
      "64 1,1-dimethyl-4-phenylpiperazinium iodide\n",
      "65 1,10-phenanthroline\n",
      "66 DPCPX\n",
      "67 DPSPX\n",
      "68 1,3-PBIT\n",
      "69 1,4-PBIT\n",
      "70 1,5-isoquinolinediol\n",
      "71 1-(1-naphthyl)piperazine\n",
      "72 IFN-alpha\n",
      "73 4-(2-methoxyphenyl)piperazin-1-yl\n",
      "74 iso-H7\n",
      "75 mCPBG\n",
      "76 m-chlorophenylpiperazine\n",
      "77 1-(2-trifluoromethylphenyl) imidazole\n",
      "78 1-aminocyclohexane-1-carboxylic acid\n",
      "79 MPTP-HCl\n",
      "80 1-Methylimidazole\n",
      "81 Edelfosine\n",
      "82 1h-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one\n",
      "83 Bipyridyl\n",
      "84 2-Hydroxysaclofen\n",
      "85 2-Methyl-5-HT\n",
      "86 dichloroisocoumarin\n",
      "87 Phaclofen\n",
      "88 3-aminobenzamide\n",
      "89 Homotaurine\n",
      "90 3-Bromo-7-nitroindazole\n",
      "91 3-Hydroxybenzylhydrazine dihydrochloride\n",
      "92 3-O-methyldopamine\n",
      "93 Enprofylline\n",
      "94 3-Nitropropionic acid\n",
      "95 AEBSF\n",
      "96 4-amino-1,8-naphthalimide\n",
      "97 p-aminobenzamidine\n",
      "98 4-Aminopyridine\n",
      "99 4-Chloromercuribenzoic acid\n",
      "100 Homovanillic acid\n",
      "101 4-Hydroxybenzhydrazide\n",
      "102 Phenytoin\n",
      "103 5,7-dichlorokynurenic acid\n",
      "104 EIPA\n",
      "105 5-HIAA\n",
      "106 5-MeO-DMT\n",
      "107 5-methoxytryptamine\n",
      "108 6-Fluoronorepinephrine\n",
      "109 6-Hydroxymelatonin\n",
      "110 Pinoline\n",
      "111 7-Chlorokynurenic acid\n",
      "112 7-Nitroindazole\n",
      "113 8-(p-sulfophenyl)theophylline\n",
      "114 8-cyclopentyltheophylline\n",
      "115 8-phenyltheophylline\n",
      "116 Tacrine \n",
      "117 AA-861\n",
      "118 Paracetamol\n",
      "119 Acetohexamide\n",
      "120 Acyclovir\n",
      "121 Tyrphostin A23\n",
      "122 1-aminoindan-1,5-dicarboxylic acid\n",
      "123 Alaproclate\n",
      "124 Salbutamol\n",
      "125 Allopurinol\n",
      "126 Alpha-Guanidinoglutaric acid\n",
      "127 Alprenolol\n",
      "128 hexamethylmelamine\n",
      "129 Amantadine\n",
      "130 Aminobenztropine\n",
      "131 Aminoglutethimide\n",
      "132 Amiodarone\n",
      "133 Amitriptyline\n",
      "134 Amsacrine\n",
      "135 Aniracetam\n",
      "136 Antipyrine\n",
      "137 2-Amino-4-phosphonobutyric acid\n",
      "138 Apraclonidine\n",
      "139 Arcaine\n",
      "140 Arecaidine propargyl ester\n",
      "141 Atenolol\n",
      "142 Azathioprine\n",
      "143 Azelaic acid\n",
      "144 Azepexole\n",
      "145 Baclofen\n",
      "146 BayK 8644\n",
      "147 Benoxathian\n",
      "148 Benserazide\n",
      "149 Benzamide\n",
      "150 Benzamidine\n",
      "151 Bepridil\n",
      "152 Betaxolol\n",
      "153 Bethanechol\n",
      "154 tBuBHQ\n",
      "155 Bisoprolol\n",
      "156 Bithionol\n",
      "157 BMY 7378\n",
      "158 Bretylium\n",
      "159 brimonidine\n",
      "160 BRL37344A\n",
      "161 Bumetanide\n",
      "162 Buspirone\n",
      "163 Busulfan\n",
      "164 Cantharidic Acid\n",
      "165 Carbachol\n",
      "166 Carbamazepine\n",
      "167 Carbetapentane\n",
      "168 Carisoprodol\n",
      "169 BCNU\n",
      "170 CGP20712A\n",
      "171 CGP12177A\n",
      "172 CGS-12066A\n",
      "173 CGS-15943\n",
      "174 Chelerythrine\n",
      "175 Chlorambucil\n",
      "176 Chlormezanone\n",
      "177 Thiazide\n",
      "178 chlorpheniramine\n",
      "179 Chlorpropamide\n",
      "180 Chlorzoxazone\n",
      "181 Cibenzoline\n",
      "182 Cilostamide\n",
      "183 Cilostazol\n",
      "184 Cimetidine\n",
      "185 Ciprofibrate\n",
      "186 Cirazoline\n",
      "187 Citalopram\n",
      "188 Clemizole\n",
      "189 Clomipramine\n",
      "190 Clonidine\n",
      "191 Clotrimazole\n",
      "192 Clozapine\n",
      "193 CNQX\n",
      "194 2-hydroxymethyl-3,4-dihydroxypyrrolidine\n",
      "195 CX 546\n",
      "196 Cyclothiazide\n",
      "197 Cystamine\n",
      "198 tricyclodecan-9-yl-xanthogenate\n",
      "199 Debrisoquine\n",
      "200 Decamethonium\n",
      "201 Desipramine\n",
      "202 Nonivamide\n",
      "203 DFMO\n",
      "204 Diazoxide\n",
      "205 Diclofenac\n",
      "206 Dicyclomine\n",
      "207 Dilazep\n",
      "208 Diphenhydramine\n",
      "209 Diphenyleneiodonium\n",
      "210 Dipyridamole\n",
      "211 Disopyramide\n",
      "212 Valproate\n",
      "213 2-amino-7-phosphonoheptanoic acid\n",
      "214 1-phenyl-2-decanoylamino-3-morpholino-1-propanol\n",
      "215 Thiorphan\n",
      "216 DMNQ\n",
      "217 Domperidone\n",
      "218 6,7-ADTN\n",
      "219 Doxepin\n",
      "220 Doxylamine\n",
      "221 Droperidol\n",
      "222 Ebselen\n",
      "223 Edrophonium\n",
      "224 EHNA\n",
      "225 Ellipticine\n",
      "226 Endothall\n",
      "227 Etazolate\n",
      "228 Etodolac\n",
      "229 Felbamate\n",
      "230 Felodipine\n",
      "231 Fenbufen\n",
      "232 Fenoldopam\n",
      "233 Fenoterol\n",
      "234 Fenspiride\n",
      "235 Fexofenadine\n",
      "236 Flecainide\n",
      "237 Fluphenazine\n",
      "238 Flumazenil\n",
      "239 5-Fluorouracil\n",
      "240 Fluoxetine\n",
      "241 Flurazepam\n",
      "242 Flutamide\n",
      "243 Formoterol\n",
      "244 Fosfomycin\n",
      "245 FPL 64176\n",
      "246 Fusaric acid\n",
      "247 Gabaculine\n",
      "248 Gabapentin\n",
      "249 Gaboxadol\n",
      "250 Gallamine triethiodide\n",
      "251 Gamma-Acetylinic GABA\n",
      "252 Ganciclovir\n",
      "253 Vanoxerine\n",
      "254 GBR-12935\n",
      "255 Glipizide\n",
      "256 Glibenclamide\n",
      "257 Guanfacine\n",
      "258 Guvacine\n",
      "259 GYKI 52466\n",
      "260 GYKI 52895\n",
      "261 protein kinase inhibitor H-8\n",
      "262 1-(5-isoquinolinesulfonyl)-2-methylpiperazine\n",
      "263 N-(2-aminoethyl)-5-isoquinolinesulfonamide\n",
      "264 Hemicholinium-3\n",
      "265 HHSiD\n",
      "266 Hexamethonium\n",
      "267 Hydrochlorothiazide\n",
      "268 Velnacrine\n",
      "269 Hydroxyurea\n",
      "270 Lidocaine\n",
      "271 ICI118,551 hydrochloride\n",
      "272 ICI 204,448 hydrochloride\n",
      "273 Ifenprodil\n",
      "274 Imetit\n",
      "275 Imipramine\n",
      "276 Iodoacetamide\n",
      "277 N-isopropyl-p-iodoamphetamine\n",
      "278 Iproniazid\n",
      "279 IBMX\n",
      "280 Isoetharine\n",
      "281 Isoguvacine\n",
      "282 Isoproterenol\n",
      "283 Ketoprofen\n",
      "284 Ketotifen\n",
      "285 Kynurenate\n",
      "286 2-Amino-3-phosphonopropionic acid\n",
      "287 Labetalol\n",
      "288 Lansoprazole\n",
      "289 Beta-Lapachone\n",
      "290 Leflunomide\n",
      "291 alpha-Methylnorepinephrine\n",
      "292 Lidocaine N-ethyl bromide quaternary salt\n",
      "293 Linopirdine\n",
      "294 Lomefloxacin\n",
      "295 Loperamide\n",
      "296 Lorglumide\n",
      "297 loxoprofen\n",
      "298 McN-A-343\n",
      "299 Mecamylamine\n",
      "300 Meclofenamate\n",
      "301 Meloxicam\n",
      "302 Memantine\n",
      "303 Metaproterenol\n",
      "304 Methapyrilene\n",
      "305 Methoctramine\n",
      "306 NMCC\n",
      "307 Metoclopramide\n",
      "308 Mexiletene\n",
      "309 Milrinone\n",
      "310 Minoxidil\n",
      "311 mitotane\n",
      "312 Mitoxantrone\n",
      "313 Molsidomine\n",
      "314 Thymoxamine\n",
      "315 Muscimol\n",
      "316 N-Acetylprocainamide hydrochloride\n",
      "317 N-Ethylmaleimide\n",
      "318 T-arginine\n",
      "319 L-NNA\n",
      "320 N-Methyl-beta-carboline-3-carboxamide\n",
      "321 Clorgyline\n",
      "322 Epinine\n",
      "323 diphenylamine-2-carboxylate\n",
      "324 APNEA\n",
      "325 N6-Cyclopentyl-9-methyladenine\n",
      "326 Naftopidil\n",
      "327 Nalidixic acid\n",
      "328 Naloxonazine\n",
      "329 tosyl-lysine chloromethyl ketone\n",
      "330 NAN-190 hydrobromide\n",
      "331 Naphazoline\n",
      "332 Neostigmine\n",
      "333 Nialamide\n",
      "334 Nicardipine\n",
      "335 Niclosamide\n",
      "336 Nifedipine\n",
      "337 Niflumic acid\n",
      "338 Nilutamide\n",
      "339 Nimesulide\n",
      "340 Nimodipine\n",
      "341 Nipecotic acid\n",
      "342 Nisoxetine\n",
      "343 NO-711 hydrochloride\n",
      "344 Nomifensine\n",
      "345 Nortriptyline\n",
      "346 NS 2028\n",
      "347 Nylidrin\n",
      "348 O(6)-benzylguanine\n",
      "349 Octopamine\n",
      "350 Ofloxacin\n",
      "351 Olomoucine\n",
      "352 Olprinone\n",
      "353 Orphenadrine\n",
      "354 Oxaprozin\n",
      "355 Oxolinic acid\n",
      "356 Oxotremorine methiodide\n",
      "357 Oxotremorine\n",
      "358 Oxybutynin\n",
      "359 Oxymetazoline\n",
      "360 APAs\n",
      "361 Benzoquinone\n",
      "362 Parachlorophenylalanine\n",
      "363 p-Iodoclonidine\n",
      "364 Palmitoylethanolamide\n",
      "365 Papaverine\n",
      "366 Paraxanthine\n",
      "367 Pargyline\n",
      "368 PD 169316\n",
      "369 2-amino-3-methoxyflavone\n",
      "370 Pentoxifylline\n",
      "371 Phenamil\n",
      "372 Phenoxybenzamine\n",
      "373 Phenylbiguanide\n",
      "374 Phloretin\n",
      "375 Moxonidine\n",
      "376 Pinacidil\n",
      "377 Pindolol\n",
      "378 Piperidine-4-sulphonic acid\n",
      "379 Pirenzepine\n",
      "380 Piribedil\n",
      "381 potassium chloride\n",
      "382 Praziquantel\n",
      "383 Prazosin hydrochloride\n",
      "384 Prilocaine\n",
      "385 Primidone\n",
      "386 SKF-525A\n",
      "387 Procainamide\n",
      "388 Prochlorperazine\n",
      "389 Proglumide\n",
      "390 Promazine\n",
      "391 Propafenone\n",
      "392 Propantheline\n",
      "393 Propentofylline\n",
      "394 Propofol\n",
      "395 Propranolol\n",
      "396 Protoporphyrin IX\n",
      "397 Protriptyline\n",
      "398 Mepyramine\n",
      "399 Quipazine\n",
      "400 6-nitroquipazine\n",
      "401 Q-107\n",
      "402 6-Br-APB\n",
      "403 DIOA\n",
      "404 Trimopam\n",
      "405 Raloxifene\n",
      "406 Riluzole\n",
      "407 Risperidone\n",
      "408 Ritanserin\n",
      "409 Ro 41-1049 hydrochloride\n",
      "410 4-(3-butoxy-4-methoxybenzyl)-2-imidazolidinone\n",
      "411 Rolipram\n",
      "412 Ropinirole\n",
      "413 p-bromotetramisole\n",
      "414 S)-5-fluoro-8-hydroxy-2-(dipropylamino)tetralin\n",
      "415 S-Ethylisothiourea hydrobromide\n",
      "416 Sanguinarine\n",
      "417 SB 206553 hydrochloride\n",
      "418 Sdz 205-557\n",
      "419 Semicarbazide \n",
      "420 Serotonin\n",
      "421 3-aminopropyl(methyl)phosphinic acid\n",
      "422 S-Nitroso-N-acetylpenicillamine\n",
      "423 Sobuzoxane\n",
      "424 NaCl\n",
      "425 Sotalol\n",
      "426 Spiperone\n",
      "427 Spiroxatrine\n",
      "428 9-(tetrahydro-2-furanyl)-9H-purin-6-amine\n",
      "429 Suxamethonium chloride\n",
      "430 Sulfaphenazole\n",
      "431 Sulpiride\n",
      "432 Suramin\n",
      "433 T-0156 hydrochloride\n",
      "434 T-1032\n",
      "435 TCPOBOP\n",
      "436 Telenzepine\n",
      "437 Terazosin\n",
      "438 Terbutaline\n",
      "439 Terfenadine\n",
      "440 Tetraethylammonium\n",
      "441 YxiN\n",
      "442 DPDA\n",
      "443 Thalidomide\n",
      "444 Navane\n",
      "445 Tiapride\n",
      "446 TMB-8 hydrochloride\n",
      "447 Tolazamide\n",
      "448 Tolbutamide\n",
      "449 Trazodone\n",
      "450 Trequinsin\n",
      "451 Triamterene\n",
      "452 Trifluoperazine\n",
      "453 Trifluperidol\n",
      "454 Trihexyphenidyl\n",
      "455 Trimethoprim\n",
      "456 Trimipramine\n",
      "457 Tropicamide\n",
      "458 Tulobuterol\n",
      "459 Tyramine\n",
      "460 PNU-99,194(A)\n",
      "461 Urapidil\n",
      "462 Vesamicol\n",
      "463 Vigabatrin\n",
      "464 N-(6-aminohexyl)-5-chloro-1-naphtalenesulfonamide\n",
      "465 WAY-100635 maleate\n",
      "466 WB-4101 hydrochloride\n",
      "467 Xanthine amine congener\n",
      "468 Xylazine\n",
      "469 Xylometazoline\n",
      "470 Zaprinast\n",
      "471 Zardaverine\n",
      "472 Corticosterone\n",
      "473 Phentolamine\n",
      "474 Europen\n",
      "475 Pentylenetetrazole\n",
      "476 Vincristine\n",
      "477 EDTA\n",
      "478 Methoxamine\n",
      "479 Dimethylnitrosamine\n",
      "480 Dimethylformamide\n",
      "481 17-hydroxyprogesterone\n",
      "482 paPP\n",
      "483 Brompheniramine\n",
      "484 Synephrine\n",
      "485 Morpholine\n",
      "486 Chelidamic acid\n",
      "487 Diamidine\n",
      "488 2-Chloroadenosine\n",
      "489 Muscarine\n",
      "490 Ethamivan\n",
      "491 Opipramol\n",
      "492 Isoxanthopterin\n",
      "493 l-methionine-d\n",
      "494 Amiloride\n",
      "495 DATS\n",
      "496 Pimozide\n",
      "497 L-azetidine-2-carboxylic acid\n",
      "498 2-(p-chlorophenoxy)propionic acid\n",
      "499 Benzolamide\n",
      "500 Cyclazocine\n",
      "501 Acetylthiocholine\n",
      "502 buthionine sulfoximine\n",
      "503 ZnSO4\n",
      "504 cyclocytidine\n",
      "505 Clodronate\n",
      "506 N-n-propylnorapomorphine\n",
      "507 tri-n-butylborane\n",
      "508 Picrotoxin\n",
      "509 dihydro-beta-erythroidine\n",
      "510 Dobutamine\n",
      "511 Tocainide\n",
      "512 ACNU\n",
      "513 Pirfenidone\n",
      "514 Flupirtine\n",
      "515 Enoximone\n",
      "516 Idazoxan\n",
      "517 Atomoxetine\n",
      "518 3-(3-hydroxyphenyl)-N-(1-propyl)piperidine\n",
      "519 Gadopentetate dimeglumine\n",
      "520 Imazodan\n",
      "521 Arial\n",
      "522 Ranolazine\n",
      "523 Quinelorane\n",
      "524 Eticlopride\n",
      "525 Imiquimod\n",
      "526 Mibefradil\n",
      "527 Aptiganel\n",
      "528 H-NMR\n",
      "529 Allicin\n",
      "530 Metrifudil\n",
      "531 Rutaecarpine\n",
      "532 methylxanthine\n",
      "533 Rilmenidine\n",
      "534 Mesulergine\n",
      "535 2-hydroxybenzyl)amino\n",
      "536 Efaroxan\n",
      "537 Siguazodan\n",
      "538 5-(N-methyl-N-isobutyl)amiloride\n",
      "539 Ketorolac tromethamine\n",
      "540 5-(aziridin-1-yl)-2,4-dinitrobenzamide\n",
      "541 Glucuronolactone\n",
      "542 SKF 89976A\n",
      "543 Imidazole-4-acetic acid hydrochloride\n",
      "544 3-Aminopropylphosphonic acid\n",
      "545 DMPX\n",
      "546 ZPCK\n",
      "547 N-Acetyldopamine\n",
      "548 Fulvestrant\n",
      "549 Chloroethylclonidine\n",
      "550 DMCM\n",
      "551 U-69593\n",
      "552 beta-CCM\n",
      "553 GR 127935\n",
      "554 S-methyl-L-thiocitrulline\n",
      "555 3,5-DHPG\n",
      "556 2-methoxyidazoxan\n",
      "557 Benzamil\n",
      "558 Schering compound 28080\n",
      "559 Exp 655\n",
      "560 Gr 113808\n",
      "561 SB 204070\n",
      "562 Sandoz 58-035\n",
      "563 Triterpene\n",
      "564 BTCP\n",
      "565 Benalfocin\n",
      "566 Thiol protease inhibitor\n",
      "567 N-(1-methyl-5-indolyl)-N-(3-pyridyl) urea\n",
      "568 bromoacetylalprenololmenthane\n",
      "569 4-DAMP mustard\n",
      "570 FGIN-1-27\n",
      "571 S-15535\n",
      "572 L-732,138\n",
      "573 L-733,060 hydrochloride\n",
      "574 FSCPX\n",
      "575 Imiloxan\n",
      "576 L-741,626\n",
      "577 Xamoterol\n",
      "578 DP-5-CT\n",
      "579 1,3-dipropyl-7-methylxanthine\n",
      "580 Icilin\n",
      "581 HENECA\n",
      "582 Fiduxosin\n",
      "583 NBI 27914\n",
      "584 SB 216763\n",
      "585 NSC 95397\n",
      "586 methyl 3,4-dihydroxybenzoate\n",
      "587 2-phenylethynesulfonamide\n",
      "588 LiCl\n",
      "589 SB 228357\n",
      "590 D 1791\n",
      "591 2-chloro-5-nitrobenzanilide\n",
      "592 Reactive Blue 2\n",
      "593 DCEBIO\n",
      "594 Diacylglycerol Kinase Inhibitor II\n",
      "595 N-(3-methoxyphenyl)-4-chlorocinnamide\n",
      "596 Thiouracil\n",
      "597 N,N-Dibenzhydrylethane-1,2-diamine\n",
      "598 Capsazepine\n",
      "599 CGP-74514A hydrochloride\n",
      "600 5-nitro-2,N,N-trimethylbenzenesulfonamide\n",
      "601 MPEP\n",
      "602 1-(4-hydroxybenzyl)imidazole-2-thiol\n",
      "603 Thioperamide\n",
      "604 BP 897\n",
      "605 NBQX\n",
      "606 SB 204741\n",
      "607 Morin hydrate\n",
      "608 SB 224289 hydrochloride\n",
      "609 GW7647\n",
      "610 Ro 41-0960\n",
      "611 PD 168,077 maleate\n",
      "612 BRL 15572 hydrochloride\n",
      "613 MRS 1523\n",
      "614 DNQX\n",
      "615 SB 415286\n",
      "616 2-methyl-1-propyl-3-(1-naphthoyl)indole\n",
      "617 BW 723C86 hydrochloride\n",
      "618 2-acetylhydrazide 10(11H)-carboxylic acid\n",
      "619 LE 300\n",
      "620 CGP-7930\n",
      "621 BRL 52537 hydrochloride\n",
      "622 XLo093, 2\n",
      "623 Miquelianin\n",
      "624 Apigenin\n",
      "625 Aesculin\n",
      "626 Daidzein\n",
      "627 6-bromoindirubin-3-oxime\n",
      "628 SU 9516\n",
      "629 L745,870 trihydrochloride\n",
      "630 Org 24598\n",
      "631 ML 10302\n",
      "632 Ro 04-6790\n",
      "633 CK2 Inhibitor\n",
      "634 FHPI\n",
      "635 Isoalloxazine\n",
      "636 Cb 34\n",
      "637 Lck inhibitor\n",
      "638 N20C hydrochloride\n",
      "639 AC1O7G2N\n",
      "640 GW2974\n",
      "641 H-120\n",
      "642 L-162,313\n",
      "643 L-765,314 hydrate\n",
      "644 MRS1754 hydrate\n",
      "645 VER-3323 hemifumarate salt\n",
      "646 AF267B\n",
      "647 SB-215505\n",
      "648 TMPH hydrochloride\n",
      "649 MNK1 inhibitor\n",
      "650 indole-5-carboxamide\n",
      "651 g EDTA\n",
      "652 AGN-PC-025SD8\n",
      "653 diazapentadecane\n",
      "654 Piroxicam\n",
      "655 L-701,324\n",
      "656 Pheniramine\n",
      "657 Cortisone acetate\n",
      "658 Cortisol\n",
      "659 Estradiol\n",
      "660 Quinidine\n",
      "661 Epinephrine\n",
      "662 Spironolactone\n",
      "663 Cystein\n",
      "664 Prednisone\n",
      "665 Estrone\n",
      "666 Androsterone\n",
      "667 DHEA\n",
      "668 Diphosphopyridine Nucleotide\n",
      "669 Cantharidin\n",
      "670 Aspartic acid\n",
      "671 Physostigmine\n",
      "672 Progesterone\n",
      "673 Cholesterol\n",
      "674 Apomorphine\n",
      "675 Cephalothin\n",
      "676 Folate\n",
      "677 Phenylephrine\n",
      "678 Lipoic Acid\n",
      "679 Colchicine\n",
      "680 Cycloserine\n",
      "681 Cytarabine\n",
      "682 Taurocholate\n",
      "683 Pseudoephedrine hydrochloride\n",
      "684 Uterine\n",
      "685 Quinine\n",
      "686 D-proline\n",
      "687 5-azacytidine\n",
      "688 Methysergide\n",
      "689 Betamethasone\n",
      "690 Emetine\n",
      "691 Kainate\n",
      "692 dihydroergotamine\n",
      "693 Podophyllotoxin\n",
      "694 N-acetylcysteine\n",
      "695 CDP-choline\n",
      "696 Vancomycin hydrochloride\n",
      "697 Tranylcypromine\n",
      "698 NMDA\n",
      "699 3-deazaadenosine\n",
      "700 Camptothecin\n",
      "701 Levamisole\n",
      "702 Clemastine\n",
      "703 Pancuronium\n",
      "704 Cephalexin\n",
      "705 Phorbol 12-myristate 13-acetate\n",
      "706 1-Deoxynojirimycin\n",
      "707 Bromocriptine\n",
      "708 Triamcinolone\n",
      "709 8-Br-cAMP\n",
      "710 Glutamic acid\n",
      "711 Timolol\n",
      "712 zidovudine\n",
      "713 Paclitaxel\n",
      "714 Etoposide\n",
      "715 Cephradine\n",
      "716 Methyldopa\n",
      "717 Nadolol\n",
      "718 Diltiazem\n",
      "719 I-NAME\n",
      "720 Cefsulodin\n",
      "721 Ionophore A23187\n",
      "722 Quisqualate\n",
      "723 Cefmetazole\n",
      "724 Idarubicin\n",
      "725 Paroxetine\n",
      "726 tetrahydrobiopterin\n",
      "727 Pergolide\n",
      "728 Forskolin\n",
      "729 Quinpirole\n",
      "730 Spiradoline\n",
      "731 Finasteride\n",
      "732 Adenosine\n",
      "733 Sertraline\n",
      "734 Compactin\n",
      "735 EGCG\n",
      "736 Sepiapterin\n",
      "737 NBMPR\n",
      "738 2-methoxyestradiol\n",
      "739 Phospho-serine\n",
      "740 D-Serine\n",
      "741 N-methylscopolamine\n",
      "742 Bestatin\n",
      "743 Glycyrrhetinic acid\n",
      "744 Triose\n",
      "745 Sphinganine\n",
      "746 hdl-1\n",
      "747 D-malate\n",
      "748 N6-Phenyladenosine\n",
      "749 alpha-Lobeline hydrochloride\n",
      "750 N6-Methyladenosine\n",
      "751 Mizoribine\n",
      "752 U-73122 hydrate\n",
      "753 GSNO\n",
      "754 desmethyl tirilazad\n",
      "755 SKF-96365 hydrochloride\n",
      "756 DHEC\n",
      "757 Dihydrokainate\n",
      "758 Gabazine\n",
      "759 2MeSADP\n",
      "760 IB-MECA\n",
      "761 Recuded Glutathione\n",
      "762 Indatraline\n",
      "763 Methotrexate\n",
      "764 D-APV\n",
      "765 3H-Proline\n",
      "766 Se-methylselenocysteine\n",
      "767 R)-alpha-methylhistamine\n",
      "768 Roscovitine\n",
      "769 Paromomycin\n",
      "770 L-2-aminoapdipate\n",
      "771 L-allylglycine\n",
      "772 Aminopterin\n",
      "773 Atropine\n",
      "774 dizocilpine\n",
      "775 MK-912 hydrate\n",
      "776 Rauwolscine\n",
      "777 Berbamine\n",
      "778 Noscapine\n",
      "779 Canavanine\n",
      "780 2-amino-2-deoxy-D-glucopyranose\n",
      "781 Norepinephrine\n",
      "782 Alpha-Keto-Methylvalerate\n",
      "783 Theanine\n",
      "784 Ouabain\n",
      "785 TPCK\n",
      "786 3-iodotyrosine\n",
      "787 Willardiine\n",
      "788 11-deoxycortisol\n",
      "789 DL-threo-beta-hydroxyaspartic acid\n",
      "790 Actinonin\n",
      "791 Terguride\n",
      "792 Retinoic acid\n",
      "793 Vitamin A\n",
      "794 Thiolactomycin\n",
      "795 dRib\n",
      "796 S)-MCPG\n",
      "797 S-ATPA\n",
      "798 Y-27632 dihydrochloride\n",
      "799 NECA\n",
      "800 Aurothioglucose\n",
      "801 Ketoconazole\n",
      "802 Melphalan\n",
      "803 Piperine\n",
      "804 Tropisetron\n",
      "805 Ipratropium bromide\n",
      "806 N6-Cyclopentyladenosine\n",
      "807 Chlorprothixene\n",
      "808 3-tropanyl-3,5-dichlorobenzoate\n",
      "809 Clove oil\n",
      "810 Para-fluorophenylalanine\n",
      "811 Urocanic acid\n",
      "812 Cotinine\n",
      "813 Benztropine\n",
      "814 Sulindac\n",
      "815 L-CSA\n",
      "816 Clk inhibitor\n",
      "817 Tamoxifen\n",
      "818 Fusidic acid\n",
      "819 Ranitidine\n",
      "820 U0126\n",
      "821 Cl-IB-MECA\n",
      "822 SCH 23390\n",
      "823 Gal beta\n",
      "824 Sphingosine\n",
      "825 Carotene\n",
      "826 Vitamin D\n",
      "827 Linolenic acid\n",
      "828 Budesonide\n",
      "829 Rottlerin\n",
      "830 trans-flupenthixol\n",
      "831 OLDA\n",
      "832 Cilnidipine\n",
      "833 Tranilast\n",
      "834 Triprolidine\n",
      "835 Homatropine\n",
      "836 cis-vaccenic acid\n",
      "837 NAGly\n",
      "838 Oleoylethanolamine\n",
      "839 Cyclosporine\n",
      "840 Naloxone\n",
      "841 Fenretinide\n",
      "842 IC 261\n",
      "843 TTNPB\n",
      "844 L-CCG-I\n",
      "845 Denopamine\n",
      "846 Dihydrexidine\n",
      "847 MRS 2179\n",
      "848 Nalbuphine\n",
      "849 2-methyl-6-(2-phenylethenyl)pyridine\n",
      "850 WIN55212-2\n",
      "851 SU 6656\n",
      "852 Tyrphostin AG 538\n",
      "853 Tyrphostin B46\n",
      "854 Tyrphostin A48\n",
      "855 Romiplostim\n",
      "856 Tyrphostin AG 808\n",
      "857 E)-3-(4-t-Butylphenylsulfonyl)-2-propenenitrile\n",
      "858 BWB70C\n",
      "859 I-OMe-AG538\n",
      "860 Levallorphan\n",
      "861 Naltrexone\n",
      "862 Dextromethorphan\n",
      "863 Dextrorphan\n",
      "864 Zimelidine\n",
      "865 Salirasib\n",
      "866 Exisulind\n",
      "867 Ceftriaxone\n",
      "868 nor-BNI\n",
      "869 Naltriben\n",
      "870 Z-VAD(OMe)-FMK\n",
      "871 Guanabenz\n",
      "872 TATP\n",
      "873 PPADS\n",
      "874 triethyl-(beta-4-stilbenoxy-ethyl) ammonium\n",
      "875 GW5074\n",
      "876 Bromoenol lactone\n",
      "877 GR 4661\n",
      "878 Rifamycin\n",
      "879 N-(2-benzoyl phenyl)-l-tyrosine\n",
      "880 cis-4-aminocrotonic acid\n",
      "881 A-77636 hydrochloride\n",
      "882 p-MPPF dihydrochloride\n",
      "883 SB 222200\n",
      "884 Dantrolene\n",
      "885 SB 218795\n",
      "886 Ro 25-6981 hydrochloride\n",
      "887 SB 269970 hydrochloride\n",
      "888 Chitin\n",
      "889 2-Phenylaminoadenosine\n",
      "890 Parthenolide\n",
      "891 colanic acid\n",
      "892 ISIS 25302\n",
      "893 GR 79236X\n",
      "894 ARL 67156 trisodium salt\n",
      "895 calpain inhibitor III\n",
      "896 CGS-21680 hydrochloride\n",
      "897 Eu-0101273\n",
      "898 1-beta-D-ribofuranosylbenzimidazole\n",
      "899 Isosilybin\n",
      "900 Methacycline\n"
     ]
    }
   ],
   "source": [
    "i = 0\n",
    "for compound in cepi.STITCH_Compound.values:\n",
    "    if compound not in df.compound_name.values:\n",
    "        print(f'{i} {compound}')\n",
    "        i+=1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 65,
   "metadata": {},
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "Downloading (…)lve/main/config.json: 100%|██████████| 570/570 [00:00<?, ?B/s] \n",
      "c:\\Users\\Ewerton\\Documents\\github\\auto_filter\\.venv\\Lib\\site-packages\\huggingface_hub\\file_download.py:137: UserWarning: `huggingface_hub` cache-system uses symlinks by default to efficiently store duplicated files but your machine does not support them in C:\\Users\\Ewerton\\.cache\\huggingface\\hub. Caching files will still work but in a degraded version that might require more space on your disk. This warning can be disabled by setting the `HF_HUB_DISABLE_SYMLINKS_WARNING` environment variable. For more details, see https://huggingface.co/docs/huggingface_hub/how-to-cache#limitations.\n",
      "To support symlinks on Windows, you either need to activate Developer Mode or to run Python as an administrator. In order to see activate developer mode, see this article: https://docs.microsoft.com/en-us/windows/apps/get-started/enable-your-device-for-development\n",
      "  warnings.warn(message)\n",
      "Downloading (…)okenizer_config.json: 100%|██████████| 28.0/28.0 [00:00<?, ?B/s]\n",
      "Downloading (…)solve/main/vocab.txt: 100%|██████████| 232k/232k [00:00<00:00, 634kB/s]\n",
      "Downloading (…)/main/tokenizer.json: 100%|██████████| 466k/466k [00:00<00:00, 558kB/s]\n",
      "Downloading model.safetensors: 100%|██████████| 440M/440M [05:27<00:00, 1.35MB/s] \n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "array([[-0.1981379 ,  0.2582636 , -0.16164388, ..., -0.18344252,\n",
       "        -0.04831377,  0.27246985],\n",
       "       [-0.38283753, -0.0392424 , -0.10620061, ..., -0.25401634,\n",
       "         0.21510404,  0.44525504]], dtype=float32)"
      ]
     },
     "execution_count": 65,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# Conceptually, TextWiser is composed of an Embedding, potentially with a pretrained model,\n",
    "# that can be chained into zero or more Transformations\n",
    "from textwiser import TextWiser, Embedding, Transformation, WordOptions, PoolOptions\n",
    "\n",
    "# Data\n",
    "documents = [\"Some document\", \"More documents. Including multi-sentence documents.\"]\n",
    "\n",
    "# Model: TFIDF `min_df` parameter gets passed to sklearn automatically\n",
    "# emb = TextWiser(Embedding.TfIdf(min_df=1))\n",
    "\n",
    "# Model: TFIDF followed with an NMF + SVD\n",
    "# emb = TextWiser(Embedding.TfIdf(min_df=1), [Transformation.NMF(n_components=30), Transformation.SVD(n_components=10)])\n",
    "\n",
    "# Model: Word2Vec with no pretraining that learns from the input data\n",
    "# emb = TextWiser(Embedding.Word(word_option=WordOptions.word2vec, pretrained=None), Transformation.Pool(pool_option=PoolOptions.min))\n",
    "\n",
    "# Model: BERT with the pretrained bert-base-uncased embedding\n",
    "emb = TextWiser(Embedding.Word(word_option=WordOptions.bert), Transformation.Pool(pool_option=PoolOptions.first))\n",
    "\n",
    "# Features\n",
    "vecs = emb.fit_transform(documents)\n",
    "vecs"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(2, 768)"
      ]
     },
     "execution_count": 66,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "vecs.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 87,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "21"
      ]
     },
     "execution_count": 87,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "from Levenshtein import  distance\n",
    "\n",
    "distance()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 92,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<module 'pandas' from 'c:\\\\Users\\\\Ewerton\\\\Documents\\\\github\\\\auto_filter\\\\.venv\\\\Lib\\\\site-packages\\\\pandas\\\\__init__.py'>"
      ]
     },
     "execution_count": 92,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 103,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>drugage</th>\n",
       "      <th>stitch</th>\n",
       "      <th>distance</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1860</th>\n",
       "      <td>MPTP</td>\n",
       "      <td>MPEP</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1410</th>\n",
       "      <td>EGTA</td>\n",
       "      <td>EDTA</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1415</th>\n",
       "      <td>Diethylnitrosamine</td>\n",
       "      <td>Dimethylnitrosamine</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1416</th>\n",
       "      <td>Dimethyl formamide</td>\n",
       "      <td>Dimethylformamide</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2535</th>\n",
       "      <td>Vitamin E</td>\n",
       "      <td>Vitamin D</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>223</th>\n",
       "      <td>4-phenyl-3-furoxancarbonitrile</td>\n",
       "      <td>2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin</td>\n",
       "      <td>31</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>221</th>\n",
       "      <td>2-Mercaptoethylamine Hydrochloride</td>\n",
       "      <td>2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin</td>\n",
       "      <td>31</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>220</th>\n",
       "      <td>2-Ethyl-6-methylpyridin-3-ol hydrochloride</td>\n",
       "      <td>2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin</td>\n",
       "      <td>31</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>227</th>\n",
       "      <td>Phenoxybenzamine Hydrochloride</td>\n",
       "      <td>2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin</td>\n",
       "      <td>31</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>636</th>\n",
       "      <td>4-phenyl-3-furoxancarbonitrile</td>\n",
       "      <td>1-phenyl-2-decanoylamino-3-morpholino-1-propanol</td>\n",
       "      <td>32</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>2520 rows × 3 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "                                         drugage  \\\n",
       "1860                                        MPTP   \n",
       "1410                                        EGTA   \n",
       "1415                          Diethylnitrosamine   \n",
       "1416                          Dimethyl formamide   \n",
       "2535                                   Vitamin E   \n",
       "...                                          ...   \n",
       "223               4-phenyl-3-furoxancarbonitrile   \n",
       "221           2-Mercaptoethylamine Hydrochloride   \n",
       "220   2-Ethyl-6-methylpyridin-3-ol hydrochloride   \n",
       "227               Phenoxybenzamine Hydrochloride   \n",
       "636               4-phenyl-3-furoxancarbonitrile   \n",
       "\n",
       "                                                stitch  distance  \n",
       "1860                                              MPEP         1  \n",
       "1410                                              EDTA         1  \n",
       "1415                               Dimethylnitrosamine         1  \n",
       "1416                                 Dimethylformamide         1  \n",
       "2535                                         Vitamin D         1  \n",
       "...                                                ...       ...  \n",
       "223    2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin        31  \n",
       "221    2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin        31  \n",
       "220    2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin        31  \n",
       "227    2-(N-phenethyl-N-propyl)amino-5-hydroxytetralin        31  \n",
       "636   1-phenyl-2-decanoylamino-3-morpholino-1-propanol        32  \n",
       "\n",
       "[2520 rows x 3 columns]"
      ]
     },
     "execution_count": 103,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "result = pd.DataFrame()\n",
    "for b in cepi.STITCH_Compound.values:\n",
    "    dict_ = {'drugage': [], 'stitch': [], 'distance': []}\n",
    "    for a in df.compound_name.unique():\n",
    "        dict_['drugage'].append(a)\n",
    "        dict_['stitch'].append(b)\n",
    "        dict_['distance'].append(distance(a.upper(),b.upper()))\n",
    "    c = pd.DataFrame(dict_)\n",
    "    result = pd.concat([result, c[c['distance'] == c['distance'].min()]], ignore_index=True)\n",
    "result[result['distance']>0].sort_values(by='distance')\n",
    "        "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 104,
   "metadata": {},
   "outputs": [],
   "source": [
    "result[result['distance']>0].sort_values(by='distance').to_excel('names.xlsx')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 100,
   "metadata": {},
   "outputs": [
    {
     "ename": "TypeError",
     "evalue": "'by' is an invalid keyword argument for sort()",
     "output_type": "error",
     "traceback": [
      "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[1;31mTypeError\u001b[0m                                 Traceback (most recent call last)",
      "\u001b[1;32mc:\\Users\\Ewerton\\Documents\\github\\auto_filter\\new_dataset.ipynb Cell 20\u001b[0m line \u001b[0;36m1\n\u001b[1;32m----> <a href='vscode-notebook-cell:/c%3A/Users/Ewerton/Documents/github/auto_filter/new_dataset.ipynb#X26sZmlsZQ%3D%3D?line=0'>1</a>\u001b[0m \u001b[39msorted\u001b[39;49m(result[result[\u001b[39m'\u001b[39;49m\u001b[39mdistance\u001b[39;49m\u001b[39m'\u001b[39;49m]\u001b[39m>\u001b[39;49m\u001b[39m0\u001b[39;49m], by\u001b[39m=\u001b[39;49m[\u001b[39m'\u001b[39;49m\u001b[39mdistance\u001b[39;49m\u001b[39m'\u001b[39;49m])\n",
      "\u001b[1;31mTypeError\u001b[0m: 'by' is an invalid keyword argument for sort()"
     ]
    }
   ],
   "source": [
    "sorted(result[result['distance']>0], by=['distance'])"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": ".venv",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
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