{ "cells": [ { "cell_type": "code", "execution_count": 1, "id": "70bfeb06", "metadata": {}, "outputs": [], "source": [ "import matplotlib.pyplot as plt\n", "import numpy as np\n", "import pandas as pd\n", "import seaborn as sns" ] }, { "cell_type": "code", "execution_count": 2, "id": "663830f2", "metadata": {}, "outputs": [], "source": [ "custom_palette = sns.color_palette(['#E24A33', '#348ABD', '#988ED5', '#777777', '#FBC15E', '#8EBA42', '#FFB5B8'])" ] }, { "cell_type": "code", "execution_count": 3, "id": "111592ef", "metadata": {}, "outputs": [ { "data": { "text/html": [ "
| \n", " | Co-occurence In | \n", "SMILES A | \n", "SMILES B | \n", "cFP edit distance value | \n", "cFP edit distance | \n", "tanimoto distance value | \n", "tanimoto distance | \n", "POM distance value | \n", "POM distance | \n", "Carey et al. neural distance value | \n", "Carey et al. neural distance | \n", "Hallem and Carlson neural distance value | \n", "Hallem and Carlson neural distance | \n", "Chae et al. neural distance value | \n", "Chae et al. neural distance | \n", "
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 0 | \n", "NaN | \n", "CC(C)[C@@H]1CC[C@@H](C)CC1=O | \n", "CCCCCCCCCC(=O)OCC | \n", "81.0 | \n", "19017 | \n", "0.951220 | \n", "17523 | \n", "1.318330 | \n", "20023 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
| 1 | \n", "Spearmint, Mentha spicata crispa, extract, Men... | \n", "CC(C)[C@@H]1CC[C@@H](C)CC1=O | \n", "CC(C)=CCCC(C)(O)C=C | \n", "61.0 | \n", "9893 | \n", "0.976744 | \n", "21593 | \n", "1.065346 | \n", "11574 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
| 2 | \n", "NaN | \n", "CC(C)[C@@H]1CC[C@@H](C)CC1=O | \n", "COc1ccc(CC=C)cc1 | \n", "67.0 | \n", "12857 | \n", "0.926829 | \n", "13444 | \n", "1.185299 | \n", "15507 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
| 3 | \n", "NaN | \n", "CC(C)[C@@H]1CC[C@@H](C)CC1=O | \n", "C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)OC(C)=O | \n", "77.0 | \n", "17650 | \n", "0.822222 | \n", "3476 | \n", "0.878223 | \n", "6736 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
| 4 | \n", "NaN | \n", "CC(C)[C@@H]1CC[C@@H](C)CC1=O | \n", "CNc1ccccc1C(=O)OC | \n", "66.0 | \n", "12498 | \n", "0.930233 | \n", "13996 | \n", "1.167518 | \n", "14915 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
| ... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "
| 22786 | \n", "NaN | \n", "CC(/CO)=C\\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C | \n", "CC(=O)OC(C)(C)C1CCC(=CC1)C | \n", "81.0 | \n", "18954 | \n", "0.883333 | \n", "7444 | \n", "0.886487 | \n", "6901 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
| 22787 | \n", "NaN | \n", "CC(/CO)=C\\CC[C@]1(C)[C@H]2CC[C@H](C2)C1=C | \n", "CCCCCCCCCC(C)O | \n", "88.0 | \n", "21022 | \n", "0.940000 | \n", "15431 | \n", "0.790179 | \n", "5106 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
| 22788 | \n", "Cedar leaf oil, China | \n", "CC1(C)C2CCC(C)(C2)C1=O | \n", "CC(=O)OC(C)(C)C1CCC(=CC1)C | \n", "58.0 | \n", "8496 | \n", "0.872340 | \n", "6478 | \n", "1.040808 | \n", "10838 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
| 22789 | \n", "NaN | \n", "CC1(C)C2CCC(C)(C2)C1=O | \n", "CCCCCCCCCC(C)O | \n", "73.0 | \n", "15765 | \n", "0.973684 | \n", "20907 | \n", "1.250822 | \n", "17712 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
| 22790 | \n", "NaN | \n", "CC(=O)OC(C)(C)C1CCC(=CC1)C | \n", "CCCCCCCCCC(C)O | \n", "85.0 | \n", "20267 | \n", "0.956522 | \n", "18537 | \n", "0.927156 | \n", "7736 | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "NaN | \n", "
22791 rows × 15 columns
\n", "| \n", " | Co-occurence In | \n", "metrics | \n", "original_rank | \n", "group | \n", "rank | \n", "
|---|---|---|---|---|---|
| 0 | \n", "NaN | \n", "cFP edit distance | \n", "19017.0 | \n", "non co-occuring | \n", "7622.0 | \n", "
| 1 | \n", "Spearmint, Mentha spicata crispa, extract, Men... | \n", "cFP edit distance | \n", "9893.0 | \n", "co-occuring | \n", "-1502.0 | \n", "
| 2 | \n", "NaN | \n", "cFP edit distance | \n", "12857.0 | \n", "non co-occuring | \n", "1462.0 | \n", "
| 3 | \n", "NaN | \n", "cFP edit distance | \n", "17650.0 | \n", "non co-occuring | \n", "6255.0 | \n", "
| 4 | \n", "NaN | \n", "cFP edit distance | \n", "12498.0 | \n", "non co-occuring | \n", "1103.0 | \n", "
| ... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "... | \n", "
| 136741 | \n", "NaN | \n", "Chae et al. neural distance | \n", "NaN | \n", "non co-occuring | \n", "NaN | \n", "
| 136742 | \n", "NaN | \n", "Chae et al. neural distance | \n", "NaN | \n", "non co-occuring | \n", "NaN | \n", "
| 136743 | \n", "Cedar leaf oil, China | \n", "Chae et al. neural distance | \n", "NaN | \n", "co-occuring | \n", "NaN | \n", "
| 136744 | \n", "NaN | \n", "Chae et al. neural distance | \n", "NaN | \n", "non co-occuring | \n", "NaN | \n", "
| 136745 | \n", "NaN | \n", "Chae et al. neural distance | \n", "NaN | \n", "non co-occuring | \n", "NaN | \n", "
136746 rows × 5 columns
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