{ "cells": [ { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "%matplotlib inline\n", "\n", "import warnings\n", "warnings.filterwarnings('ignore')\n", "from rdkit import Chem\n", "from rdkit.Chem import AllChem\n", "from rdkit.Chem import DataStructs\n", "from rdkit.Chem import Draw\n", "from rdkit.Chem.Draw import IPythonConsole\n", "import numpy as np\n", "import pandas as pd" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [], "source": [ "df = pd.read_csv(\"bace.csv\")" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
\n", " | mol | \n", "CID | \n", "Class | \n", "Model | \n", "pIC50 | \n", "MW | \n", "AlogP | \n", "HBA | \n", "HBD | \n", "RB | \n", "... | \n", "PEOE6 (PEOE6) | \n", "PEOE7 (PEOE7) | \n", "PEOE8 (PEOE8) | \n", "PEOE9 (PEOE9) | \n", "PEOE10 (PEOE10) | \n", "PEOE11 (PEOE11) | \n", "PEOE12 (PEOE12) | \n", "PEOE13 (PEOE13) | \n", "PEOE14 (PEOE14) | \n", "canvasUID | \n", "
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0 | \n", "O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2c... | \n", "BACE_1 | \n", "1 | \n", "Train | \n", "9.154901 | \n", "431.56979 | \n", "4.4014 | \n", "3 | \n", "2 | \n", "5 | \n", "... | \n", "53.205711 | \n", "78.640335 | \n", "226.85541 | \n", "107.43491 | \n", "37.133846 | \n", "0.0 | \n", "7.98017 | \n", "0.0 | \n", "0.0 | \n", "1 | \n", "
1 rows × 595 columns
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