From e21ad975b27e5116c37c08e8e2ef8ac0d044acb2 Mon Sep 17 00:00:00 2001 From: Sumedha Sanjeev Date: Mon, 10 Mar 2025 14:23:44 -0500 Subject: [PATCH 1/7] additions --- .../build_protein_dummy_prize_file.ipynb | 504 ++++++ .../modified_prize_dummy_05.txt | 1552 +++++++++++++++++ hiv-benchmarking/hiv_raw_data/hsa04012.xml | 698 ++++++++ hiv-benchmarking/parse_kegg_egfr.ipynb | 227 +++ 4 files changed, 2981 insertions(+) create mode 100644 hiv-benchmarking/build_protein_dummy_prize_file.ipynb create mode 100644 hiv-benchmarking/hiv_processed_data/modified_prize_dummy_05.txt create mode 100644 hiv-benchmarking/hiv_raw_data/hsa04012.xml create mode 100644 hiv-benchmarking/parse_kegg_egfr.ipynb diff --git a/hiv-benchmarking/build_protein_dummy_prize_file.ipynb b/hiv-benchmarking/build_protein_dummy_prize_file.ipynb new file mode 100644 index 0000000..306244e --- /dev/null +++ b/hiv-benchmarking/build_protein_dummy_prize_file.ipynb @@ -0,0 +1,504 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "import numpy as np" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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NODEIDprize
0B0YIW2_HUMAN5.029366
1HTF4_HUMAN4.582688
2FETUA_HUMAN4.027456
3HBA_HUMAN3.955817
4KCRM_HUMAN3.885428
.........
1118AXIN1_HUMAN1.005809
1119RTN4_HUMAN1.005192
1120J3KR72_HUMAN1.003755
1121PARP6_HUMAN1.003196
1122T184C_HUMAN1.002288
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1123 rows × 2 columns

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" + ], + "text/plain": [ + " NODEID prize\n", + "0 B0YIW2_HUMAN 5.029366\n", + "1 HTF4_HUMAN 4.582688\n", + "2 FETUA_HUMAN 4.027456\n", + "3 HBA_HUMAN 3.955817\n", + "4 KCRM_HUMAN 3.885428\n", + "... ... ...\n", + "1118 AXIN1_HUMAN 1.005809\n", + "1119 RTN4_HUMAN 1.005192\n", + "1120 J3KR72_HUMAN 1.003755\n", + "1121 PARP6_HUMAN 1.003196\n", + "1122 T184C_HUMAN 1.002288\n", + "\n", + "[1123 rows x 2 columns]" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "modified_prize_05 = pd.read_csv('hiv_processed_data/modified_prize_05.txt', sep='\\t')\n", + "modified_prize_05" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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NODEID
0CGT_HUMAN
1ACHA_HUMAN
2ACHB_HUMAN
3A1AG1_HUMAN
4A1AG2_HUMAN
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" + ], + "text/plain": [ + " NODEID\n", + "0 CGT_HUMAN\n", + "1 ACHA_HUMAN\n", + "2 ACHB_HUMAN\n", + "3 A1AG1_HUMAN\n", + "4 A1AG2_HUMAN" + ] + }, + "execution_count": 14, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "human_dummy_nodes = pd.read_csv('hiv_processed_data/human_dummy_proteins_uniprotkb.txt', header=None)\n", + "human_dummy_nodes.rename(columns={0:'NODEID'}, inplace=True)\n", + "human_dummy_nodes.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "1.8057502788094812" + ] + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "prizes_list = modified_prize_05['prize']\n", + "prizes_mean = prizes_list.mean()\n", + "prizes_mean" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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NODEIDprize
0CGT_HUMAN1.80575
1ACHA_HUMAN1.80575
2ACHB_HUMAN1.80575
3A1AG1_HUMAN1.80575
4A1AG2_HUMAN1.80575
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" + ], + "text/plain": [ + " NODEID prize\n", + "0 CGT_HUMAN 1.80575\n", + "1 ACHA_HUMAN 1.80575\n", + "2 ACHB_HUMAN 1.80575\n", + "3 A1AG1_HUMAN 1.80575\n", + "4 A1AG2_HUMAN 1.80575" + ] + }, + "execution_count": 16, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "human_dummy_nodes['prize']=prizes_mean\n", + "human_dummy_nodes.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "['LSM12_HUMAN', 'MK14_HUMAN', 'CAF1A_HUMAN', 'CH60_HUMAN', 'DCAF1_HUMAN', 'COF1_HUMAN', 'STML2_HUMAN', 'VTNC_HUMAN', 'ARHG1_HUMAN', 'CO9_HUMAN', 'PML_HUMAN', 'P53_HUMAN', 'EPN1_HUMAN', 'PLIN3_HUMAN', 'SEC62_HUMAN', 'ANT3_HUMAN', 'ZAP70_HUMAN', 'KAPCB_HUMAN', 'TBB4A_HUMAN', 'TBA1B_HUMAN', 'ALBU_HUMAN', 'CD3E_HUMAN', 'PSD11_HUMAN', 'TSP1_HUMAN', 'ACTB_HUMAN', 'TRFL_HUMAN', 'EVL_HUMAN', 'CO3_HUMAN', 'LCK_HUMAN', 'RAF1_HUMAN', 'LEUK_HUMAN', 'HS105_HUMAN', 'PHB2_HUMAN']\n" + ] + }, + { + "data": { + "text/plain": [ + "33" + ] + }, + "execution_count": 24, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "intersection = list(set(list(modified_prize_05['NODEID'])) & set(list(human_dummy_nodes['NODEID'])))\n", + "print(intersection)\n", + "len(intersection)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Merge dataframes on NODEID, using outer join to include all unique NODEIDs\n", + "merged_df = pd.merge(modified_prize_05, human_dummy_nodes, on=\"NODEID\", how=\"outer\", suffixes=('_og', '_dummy'))\n", + "# Calculate the max prize for each NODEID, filling NaN values with available data\n", + "merged_df['prize'] = merged_df[['prize_og', 'prize_dummy']].max(axis=1)\n", + "# Drop the old prize columns from both dataframes\n", + "merged_df = merged_df[['NODEID', 'prize']]" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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NODEIDprize
0B0YIW2_HUMAN5.029366
1HTF4_HUMAN4.582688
2FETUA_HUMAN4.027456
3HBA_HUMAN3.955817
4KCRM_HUMAN3.885428
.........
1546K2013_HUMAN1.805750
1547HACD3_HUMAN1.805750
1548VTI1A_HUMAN1.805750
1549VAPA_HUMAN1.805750
1550VDAC3_HUMAN1.805750
\n", + "

1551 rows × 2 columns

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" + ], + "text/plain": [ + " NODEID prize\n", + "0 B0YIW2_HUMAN 5.029366\n", + "1 HTF4_HUMAN 4.582688\n", + "2 FETUA_HUMAN 4.027456\n", + "3 HBA_HUMAN 3.955817\n", + "4 KCRM_HUMAN 3.885428\n", + "... ... ...\n", + "1546 K2013_HUMAN 1.805750\n", + "1547 HACD3_HUMAN 1.805750\n", + "1548 VTI1A_HUMAN 1.805750\n", + "1549 VAPA_HUMAN 1.805750\n", + "1550 VDAC3_HUMAN 1.805750\n", + "\n", + "[1551 rows x 2 columns]" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "merged_df" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [], + "source": [ + "merged_df.to_csv(\"hiv_processed_data/modified_prize_dummy_05.txt\", index=False, sep='\\t')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "base", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.7" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/hiv-benchmarking/hiv_processed_data/modified_prize_dummy_05.txt b/hiv-benchmarking/hiv_processed_data/modified_prize_dummy_05.txt new file mode 100644 index 0000000..f12707e --- /dev/null +++ b/hiv-benchmarking/hiv_processed_data/modified_prize_dummy_05.txt @@ -0,0 +1,1552 @@ +NODEID prize +B0YIW2_HUMAN 5.029365599650682 +HTF4_HUMAN 4.582688156260696 +FETUA_HUMAN 4.027455886706566 +HBA_HUMAN 3.955817065609741 +KCRM_HUMAN 3.885427876677981 +B7ZKJ8_HUMAN 3.885427876677981 +H4_HUMAN 3.885427876677981 +FBLN1_HUMAN 3.885427876677981 +H3BLZ8_HUMAN 3.737659276683696 +MMTA2_HUMAN 3.645611351503717 +CL16A_HUMAN 3.645611351503717 +ALBU_HUMAN 3.495543593199523 +UBAC2_HUMAN 3.4400540448812222 +H37_HUMAN 3.4400540448812222 +PHF3_HUMAN 3.324208299637505 +DDX52_HUMAN 3.324208299637505 +TBA1B_HUMAN 3.324208299637505 +HNRPK_HUMAN 3.3188421301096285 +Q5T5H1_HUMAN 3.3188421301096285 +ZC11A_HUMAN 3.3188421301096285 +EPB41_HUMAN 3.3010716433184752 +LARP1_HUMAN 3.3010716433184752 +GLYR1_HUMAN 3.291925211826148 +ZC3HD_HUMAN 3.291925211826148 +TRFE_HUMAN 3.2382104940279395 +A0A0A0MTS7_HUMAN 3.238051370574229 +RL34_HUMAN 3.199587163788601 +HOMEZ_HUMAN 3.1604645579223023 +A2MG_HUMAN 3.1604645579223023 +ITIH2_HUMAN 3.144305136412102 +PLMN_HUMAN 3.1395052780156214 +PCLO_HUMAN 3.1395052780156214 +TRFL_HUMAN 3.1395052780156214 +NU153_HUMAN 3.1383736075715567 +HNRH3_HUMAN 3.1358609655646563 +H12_HUMAN 3.096027032739838 +A0A087WVP1_HUMAN 3.0343829212843927 +NDUA5_HUMAN 3.029621522802649 +PZP_HUMAN 3.029621522802649 +TRI32_HUMAN 3.029008185470572 +ITIH1_HUMAN 3.029008185470572 +TETN_HUMAN 3.029008185470572 +POSTN_HUMAN 3.029008185470572 +PTBP1_HUMAN 2.962566624533064 +PEDF_HUMAN 2.962566624533064 +A0A0G2JQJ7_HUMAN 2.962566624533064 +CO7_HUMAN 2.962566624533064 +CO3_HUMAN 2.962566624533064 +A2AP_HUMAN 2.962566624533064 +ANT3_HUMAN 2.9454736787752185 +THBG_HUMAN 2.938925530905134 +SRS10_HUMAN 2.829700827078314 +LCAP_HUMAN 2.829700827078314 +SRSF2_HUMAN 2.829700827078314 +LUZP1_HUMAN 2.829700827078314 +SP16H_HUMAN 2.829700827078314 +AGAP2_HUMAN 2.829700827078314 +A0A087X0X3_HUMAN 2.795249183187452 +C9JV77_HUMAN 2.7916197949376103 +H15_HUMAN 2.747877665335442 +A8MXP9_HUMAN 2.7306756910406835 +WBP11_HUMAN 2.7306756910406835 +RASL3_HUMAN 2.7306756910406835 +E9PCW1_HUMAN 2.7306756910406835 +APOA1_HUMAN 2.720750771925425 +A9Z1X7_HUMAN 2.7206557198521564 +MPZL1_HUMAN 2.7206557198521564 +PTN1_HUMAN 2.7206557198521564 +EIF3A_HUMAN 2.705397365273244 +CO9_HUMAN 2.642270222720444 +DNLI1_HUMAN 2.62905096626394 +A0A087WX41_HUMAN 2.62527679827281 +RSRC2_HUMAN 2.62527679827281 +MAGD1_HUMAN 2.6037488593668185 +K4DI81_HUMAN 2.58545961733328 +TSP4_HUMAN 2.5781570496516366 +MCTP2_HUMAN 2.5739996934436533 +SRRM2_HUMAN 2.5599794882543963 +PHAX_HUMAN 2.55229335257594 +CCD86_HUMAN 2.5433868130220105 +T2AG_HUMAN 2.51535053471874 +RBM14_HUMAN 2.51233260431366 +SNIP1_HUMAN 2.51233260431366 +RS10_HUMAN 2.4894305938870938 +PRC2C_HUMAN 2.4894305938870938 +JUPI1_HUMAN 2.48882925856076 +A0A075B738_HUMAN 2.481386971939166 +LYAR_HUMAN 2.481386971939166 +ABI1_HUMAN 2.481386971939166 +KPBB_HUMAN 2.481386971939166 +A0A0G2JPR0_HUMAN 2.460765792624727 +M0QYC1_HUMAN 2.432755782368094 +PHF2_HUMAN 2.415789642322741 +PRC2A_HUMAN 2.4140889675670696 +NEK4_HUMAN 2.4140889675670696 +TF2B_HUMAN 2.4140889675670696 +HJURP_HUMAN 2.4140889675670696 +STMN1_HUMAN 2.4140889675670696 +GELS_HUMAN 2.4104977645875323 +RAI1_HUMAN 2.407172399141249 +TTC4_HUMAN 2.380388595749011 +FA53C_HUMAN 2.349945242744137 +H0Y5F5_HUMAN 2.3235758982106964 +TBB4A_HUMAN 2.323008637528439 +HMHA1_HUMAN 2.320724815309965 +LEUK_HUMAN 2.300241324144712 +RRP12_HUMAN 2.296341778114889 +VTDB_HUMAN 2.287877464838444 +LMO7_HUMAN 2.283650895240041 +RNF25_HUMAN 2.283650895240041 +C10_HUMAN 2.281967707725145 +SKI2_HUMAN 2.281967707725145 +ATP4A_HUMAN 2.281967707725145 +TCF25_HUMAN 2.281967707725145 +TM160_HUMAN 2.2816943670374368 +ACINU_HUMAN 2.2724349590916813 +C9JYS8_HUMAN 2.2724349590916813 +TSP1_HUMAN 2.265610263847204 +PCM1_HUMAN 2.2486198914855287 +CLAP1_HUMAN 2.24046014360604 +A0A0C4DGB9_HUMAN 2.236380744008414 +TRA2B_HUMAN 2.2320502169087955 +HEBP2_HUMAN 2.2211603377352622 +GLE1_HUMAN 2.214266510172936 +CUL4A_HUMAN 2.2123687456514425 +RB15B_HUMAN 2.208371655746705 +PHF8_HUMAN 2.20252042150617 +KI67_HUMAN 2.198038970223691 +H0Y449_HUMAN 2.195984606980593 +FEM1A_HUMAN 2.1906023175925395 +MY18A_HUMAN 2.175819836002309 +GBB3_HUMAN 2.175819836002309 +RBP56_HUMAN 2.153112950890257 +TBC13_HUMAN 2.1478379363448883 +SF3B1_HUMAN 2.1439001320846174 +AKT2_HUMAN 2.1439001320846174 +SLTM_HUMAN 2.1439001320846174 +RBM22_HUMAN 2.1439001320846174 +ATF7_HUMAN 2.1439001320846174 +ARC1A_HUMAN 2.1439001320846174 +NDUB8_HUMAN 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1.8057502788094812 +TIM13_HUMAN 1.8057502788094812 +TIM8A_HUMAN 1.8057502788094812 +TIM8B_HUMAN 1.8057502788094812 +TOM40_HUMAN 1.8057502788094812 +M3K7_HUMAN 1.8057502788094812 +NLRP3_HUMAN 1.8057502788094812 +NDUB1_HUMAN 1.8057502788094812 +ELNE_HUMAN 1.8057502788094812 +PRDX4_HUMAN 1.8057502788094812 +PLSI_HUMAN 1.8057502788094812 +RER1_HUMAN 1.8057502788094812 +SPCS2_HUMAN 1.8057502788094812 +SPCS3_HUMAN 1.8057502788094812 +SPAG5_HUMAN 1.8057502788094812 +SURF4_HUMAN 1.8057502788094812 +TERA_HUMAN 1.8057502788094812 +K2013_HUMAN 1.8057502788094812 +HACD3_HUMAN 1.8057502788094812 +VTI1A_HUMAN 1.8057502788094812 +VAPA_HUMAN 1.8057502788094812 +VDAC3_HUMAN 1.8057502788094812 diff --git a/hiv-benchmarking/hiv_raw_data/hsa04012.xml b/hiv-benchmarking/hiv_raw_data/hsa04012.xml new file mode 100644 index 0000000..86c3c30 --- /dev/null +++ b/hiv-benchmarking/hiv_raw_data/hsa04012.xml @@ -0,0 +1,698 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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--git a/hiv-benchmarking/parse_kegg_egfr.ipynb b/hiv-benchmarking/parse_kegg_egfr.ipynb new file mode 100644 index 0000000..2c2402c --- /dev/null +++ b/hiv-benchmarking/parse_kegg_egfr.ipynb @@ -0,0 +1,227 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "from Bio.KEGG.KGML.KGML_parser import read\n", + "import pandas as pd\n", + "import requests\n", + "import re" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Pathway: ErbB signaling pathway\n", + "KEGG ID: path:hsa04012\n", + "Image file: https://www.kegg.jp/kegg/pathway/hsa/hsa04012.png\n", + "Organism: hsa\n", + "Entries: 80\n", + "Entry types:\n", + "\tgene: 60\n", + "\tgroup: 6\n", + "\tcompound: 4\n", + "\tmap: 10\n", + "\n" + ] + } + ], + "source": [ + "pathway = read(open(\"hiv_raw_data/hsa04012.xml\", 'r'))\n", + "print(pathway)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "80" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "entries_data = []\n", + "for entry in pathway.entries.values():\n", + " entries_data.append({\n", + " 'id': entry.id,\n", + " 'name': entry.name,\n", + " 'type': entry.type,\n", + " 'link': entry.link,\n", + " 'reaction': entry.reaction,\n", + " })\n", + "entries_df = pd.DataFrame(entries_data)\n", + "len(entries_df)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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idnametypelinkreaction
07path:hsa05223maphttps://www.kegg.jp/dbget-bin/www_bget?hsa05223
18hsa:2885genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2885
29hsa:2002genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2002
310hsa:2066genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2066
411hsa:2066genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2066
\n", + "
" + ], + "text/plain": [ + " id name type link \\\n", + "0 7 path:hsa05223 map https://www.kegg.jp/dbget-bin/www_bget?hsa05223 \n", + "1 8 hsa:2885 gene https://www.kegg.jp/dbget-bin/www_bget?hsa:2885 \n", + "2 9 hsa:2002 gene https://www.kegg.jp/dbget-bin/www_bget?hsa:2002 \n", + "3 10 hsa:2066 gene https://www.kegg.jp/dbget-bin/www_bget?hsa:2066 \n", + "4 11 hsa:2066 gene https://www.kegg.jp/dbget-bin/www_bget?hsa:2066 \n", + "\n", + " reaction \n", + "0 \n", + "1 \n", + "2 \n", + "3 \n", + "4 " + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "entries_df.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'compound', 'gene', 'group', 'map'}" + ] + }, + "execution_count": 7, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "set(entries_df['type'])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "proteins_df = entries_df[entries_df['type'] == 'ortholog'] " + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "base", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.7" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} From e1cf4aedf793d257b7b5df12379c0fd2f07a1fa0 Mon Sep 17 00:00:00 2001 From: Sumedha Sanjeev Date: Mon, 10 Mar 2025 14:32:08 -0500 Subject: [PATCH 2/7] parsing --- hiv-benchmarking/parse_kegg_egfr.ipynb | 658 ++++++++++++++++++++++++- 1 file changed, 655 insertions(+), 3 deletions(-) diff --git a/hiv-benchmarking/parse_kegg_egfr.ipynb b/hiv-benchmarking/parse_kegg_egfr.ipynb index 2c2402c..b333df3 100644 --- a/hiv-benchmarking/parse_kegg_egfr.ipynb +++ b/hiv-benchmarking/parse_kegg_egfr.ipynb @@ -195,12 +195,664 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 11, "metadata": {}, - "outputs": [], + "outputs": [ + { + "data": { + "text/html": [ + "
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idnametypelinkreaction
18hsa:2885genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2885
29hsa:2002genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2002
310hsa:2066genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2066
411hsa:2066genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2066
512hsa:2065genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2065
613hsa:2065genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2065
714hsa:6776 hsa:6777genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:677...
815hsa:2064genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2064
916hsa:2064genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2064
1017hsa:2064genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2064
1118hsa:2064genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2064
1219hsa:1956genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1956
1320hsa:1956genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1956
2027hsa:2932genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2932
2128hsa:1978genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1978
2229hsa:6198 hsa:6199genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:619...
2330hsa:1026genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1026
2431hsa:1027genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1027
2532hsa:2475genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2475
2633hsa:10298 hsa:106821730 hsa:5058 hsa:5062 hsa:...genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:102...
2734hsa:4690 hsa:8440genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:469...
2835hsa:6776 hsa:6777genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:677...
2936hsa:2064genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2064
3037hsa:572genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:572
3138hsa:2549genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2549
3239hsa:7039genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:7039
3340hsa:5609 hsa:6416genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:560...
3441hsa:867 hsa:868genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:867...
3542hsa:2066genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2066
3643hsa:2065genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2065
3744hsa:10718genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:10718
3845hsa:9542genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:9542
3946hsa:2002genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2002
4047hsa:5599 hsa:5601 hsa:5602genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:559...
4148hsa:1398 hsa:1399genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:139...
4249hsa:5747genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:5747
4350hsa:6654 hsa:6655genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:665...
4451hsa:2885genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2885
4552hsa:25759 hsa:399694 hsa:53358 hsa:6464genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:257...
4653hsa:5578 hsa:5579 hsa:5582genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:557...
4754hsa:815 hsa:816 hsa:817 hsa:818genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:815...
4855hsa:5335 hsa:5336genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:533...
4956hsa:1839genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1839
5057hsa:3084genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:3084
5158hsa:2069genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2069
5259hsa:685genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:685
5562hsa:3725genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:3725
5663hsa:25 hsa:27genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:25+...
5764hsa:110117499 hsa:5290 hsa:5291 hsa:5293 hsa:5...genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:110...
5865hsa:10000 hsa:207 hsa:208genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:100...
5966hsa:1956genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1956
6269hsa:6714genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:6714
6370hsa:145957genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:145957
6471hsa:4609genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:4609
6572hsa:374genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:374
6673hsa:1950genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1950
6976hsa:5594 hsa:5595genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:559...
7077hsa:5604 hsa:5605genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:560...
7178hsa:369 hsa:5894 hsa:673genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:369...
7279hsa:3265 hsa:3845 hsa:4893genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:326...
\n", + "
" + ], + "text/plain": [ + " id name type \\\n", + "1 8 hsa:2885 gene \n", + "2 9 hsa:2002 gene \n", + "3 10 hsa:2066 gene \n", + "4 11 hsa:2066 gene \n", + "5 12 hsa:2065 gene \n", + "6 13 hsa:2065 gene \n", + "7 14 hsa:6776 hsa:6777 gene \n", + "8 15 hsa:2064 gene \n", + "9 16 hsa:2064 gene \n", + "10 17 hsa:2064 gene \n", + "11 18 hsa:2064 gene \n", + "12 19 hsa:1956 gene \n", + "13 20 hsa:1956 gene \n", + "20 27 hsa:2932 gene \n", + "21 28 hsa:1978 gene \n", + "22 29 hsa:6198 hsa:6199 gene \n", + "23 30 hsa:1026 gene \n", + "24 31 hsa:1027 gene \n", + "25 32 hsa:2475 gene \n", + "26 33 hsa:10298 hsa:106821730 hsa:5058 hsa:5062 hsa:... gene \n", + "27 34 hsa:4690 hsa:8440 gene \n", + "28 35 hsa:6776 hsa:6777 gene \n", + "29 36 hsa:2064 gene \n", + "30 37 hsa:572 gene \n", + "31 38 hsa:2549 gene \n", + "32 39 hsa:7039 gene \n", + "33 40 hsa:5609 hsa:6416 gene \n", + "34 41 hsa:867 hsa:868 gene \n", + "35 42 hsa:2066 gene \n", + "36 43 hsa:2065 gene \n", + "37 44 hsa:10718 gene \n", + "38 45 hsa:9542 gene \n", + "39 46 hsa:2002 gene \n", + "40 47 hsa:5599 hsa:5601 hsa:5602 gene \n", + "41 48 hsa:1398 hsa:1399 gene \n", + "42 49 hsa:5747 gene \n", + "43 50 hsa:6654 hsa:6655 gene \n", + "44 51 hsa:2885 gene \n", + "45 52 hsa:25759 hsa:399694 hsa:53358 hsa:6464 gene \n", + "46 53 hsa:5578 hsa:5579 hsa:5582 gene \n", + "47 54 hsa:815 hsa:816 hsa:817 hsa:818 gene \n", + "48 55 hsa:5335 hsa:5336 gene \n", + "49 56 hsa:1839 gene \n", + "50 57 hsa:3084 gene \n", + "51 58 hsa:2069 gene \n", + "52 59 hsa:685 gene \n", + "55 62 hsa:3725 gene \n", + "56 63 hsa:25 hsa:27 gene \n", + "57 64 hsa:110117499 hsa:5290 hsa:5291 hsa:5293 hsa:5... gene \n", + "58 65 hsa:10000 hsa:207 hsa:208 gene \n", + "59 66 hsa:1956 gene \n", + "62 69 hsa:6714 gene \n", + "63 70 hsa:145957 gene \n", + "64 71 hsa:4609 gene \n", + "65 72 hsa:374 gene \n", + "66 73 hsa:1950 gene \n", + "69 76 hsa:5594 hsa:5595 gene \n", + "70 77 hsa:5604 hsa:5605 gene \n", + "71 78 hsa:369 hsa:5894 hsa:673 gene \n", + "72 79 hsa:3265 hsa:3845 hsa:4893 gene \n", + "\n", + " link reaction \n", + "1 https://www.kegg.jp/dbget-bin/www_bget?hsa:2885 \n", + "2 https://www.kegg.jp/dbget-bin/www_bget?hsa:2002 \n", + "3 https://www.kegg.jp/dbget-bin/www_bget?hsa:2066 \n", + "4 https://www.kegg.jp/dbget-bin/www_bget?hsa:2066 \n", + "5 https://www.kegg.jp/dbget-bin/www_bget?hsa:2065 \n", + "6 https://www.kegg.jp/dbget-bin/www_bget?hsa:2065 \n", + "7 https://www.kegg.jp/dbget-bin/www_bget?hsa:677... \n", + "8 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", + "9 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", + "10 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", + "11 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", + "12 https://www.kegg.jp/dbget-bin/www_bget?hsa:1956 \n", + "13 https://www.kegg.jp/dbget-bin/www_bget?hsa:1956 \n", + "20 https://www.kegg.jp/dbget-bin/www_bget?hsa:2932 \n", + "21 https://www.kegg.jp/dbget-bin/www_bget?hsa:1978 \n", + "22 https://www.kegg.jp/dbget-bin/www_bget?hsa:619... \n", + "23 https://www.kegg.jp/dbget-bin/www_bget?hsa:1026 \n", + "24 https://www.kegg.jp/dbget-bin/www_bget?hsa:1027 \n", + "25 https://www.kegg.jp/dbget-bin/www_bget?hsa:2475 \n", + "26 https://www.kegg.jp/dbget-bin/www_bget?hsa:102... \n", + "27 https://www.kegg.jp/dbget-bin/www_bget?hsa:469... \n", + "28 https://www.kegg.jp/dbget-bin/www_bget?hsa:677... \n", + "29 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", + "30 https://www.kegg.jp/dbget-bin/www_bget?hsa:572 \n", + "31 https://www.kegg.jp/dbget-bin/www_bget?hsa:2549 \n", + "32 https://www.kegg.jp/dbget-bin/www_bget?hsa:7039 \n", + "33 https://www.kegg.jp/dbget-bin/www_bget?hsa:560... \n", + "34 https://www.kegg.jp/dbget-bin/www_bget?hsa:867... \n", + "35 https://www.kegg.jp/dbget-bin/www_bget?hsa:2066 \n", + "36 https://www.kegg.jp/dbget-bin/www_bget?hsa:2065 \n", + "37 https://www.kegg.jp/dbget-bin/www_bget?hsa:10718 \n", + "38 https://www.kegg.jp/dbget-bin/www_bget?hsa:9542 \n", + "39 https://www.kegg.jp/dbget-bin/www_bget?hsa:2002 \n", + "40 https://www.kegg.jp/dbget-bin/www_bget?hsa:559... \n", + "41 https://www.kegg.jp/dbget-bin/www_bget?hsa:139... \n", + "42 https://www.kegg.jp/dbget-bin/www_bget?hsa:5747 \n", + "43 https://www.kegg.jp/dbget-bin/www_bget?hsa:665... \n", + "44 https://www.kegg.jp/dbget-bin/www_bget?hsa:2885 \n", + "45 https://www.kegg.jp/dbget-bin/www_bget?hsa:257... \n", + "46 https://www.kegg.jp/dbget-bin/www_bget?hsa:557... \n", + "47 https://www.kegg.jp/dbget-bin/www_bget?hsa:815... \n", + "48 https://www.kegg.jp/dbget-bin/www_bget?hsa:533... \n", + "49 https://www.kegg.jp/dbget-bin/www_bget?hsa:1839 \n", + "50 https://www.kegg.jp/dbget-bin/www_bget?hsa:3084 \n", + "51 https://www.kegg.jp/dbget-bin/www_bget?hsa:2069 \n", + "52 https://www.kegg.jp/dbget-bin/www_bget?hsa:685 \n", + "55 https://www.kegg.jp/dbget-bin/www_bget?hsa:3725 \n", + "56 https://www.kegg.jp/dbget-bin/www_bget?hsa:25+... \n", + "57 https://www.kegg.jp/dbget-bin/www_bget?hsa:110... \n", + "58 https://www.kegg.jp/dbget-bin/www_bget?hsa:100... \n", + "59 https://www.kegg.jp/dbget-bin/www_bget?hsa:1956 \n", + "62 https://www.kegg.jp/dbget-bin/www_bget?hsa:6714 \n", + "63 https://www.kegg.jp/dbget-bin/www_bget?hsa:145957 \n", + "64 https://www.kegg.jp/dbget-bin/www_bget?hsa:4609 \n", + "65 https://www.kegg.jp/dbget-bin/www_bget?hsa:374 \n", + "66 https://www.kegg.jp/dbget-bin/www_bget?hsa:1950 \n", + "69 https://www.kegg.jp/dbget-bin/www_bget?hsa:559... \n", + "70 https://www.kegg.jp/dbget-bin/www_bget?hsa:560... \n", + "71 https://www.kegg.jp/dbget-bin/www_bget?hsa:369... \n", + "72 https://www.kegg.jp/dbget-bin/www_bget?hsa:326... " + ] + }, + "execution_count": 11, + "metadata": {}, + "output_type": "execute_result" + } + ], "source": [ - "proteins_df = entries_df[entries_df['type'] == 'ortholog'] " + "proteins_df = entries_df[entries_df['type'] == 'gene'] \n", + "proteins_df" ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { From fd734ec56c01461474c48f7ffb58e3c11a3297cc Mon Sep 17 00:00:00 2001 From: Sumedha Sanjeev Date: Mon, 10 Mar 2025 17:19:58 -0500 Subject: [PATCH 3/7] some more parsing --- hiv-benchmarking/parse_kegg_egfr.ipynb | 894 +++++++++---------------- 1 file changed, 308 insertions(+), 586 deletions(-) diff --git a/hiv-benchmarking/parse_kegg_egfr.ipynb b/hiv-benchmarking/parse_kegg_egfr.ipynb index b333df3..a81d7e8 100644 --- a/hiv-benchmarking/parse_kegg_egfr.ipynb +++ b/hiv-benchmarking/parse_kegg_egfr.ipynb @@ -6,15 +6,22 @@ "metadata": {}, "outputs": [], "source": [ - "from Bio.KEGG.KGML.KGML_parser import read\n", + "from Bio.KEGG.KGML.KGML_parser import read, parse\n", "import pandas as pd\n", "import requests\n", "import re" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Load KEGG xml file**" + ] + }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 2, "metadata": {}, "outputs": [ { @@ -40,9 +47,162 @@ "print(pathway)" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Function to extract relations (i.e. edges) from KGML file**" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "def extract_relations(kgml_file):\n", + "\n", + " with open(kgml_file, 'r') as f:\n", + " pathway = read(f)\n", + "\n", + " relations_data = []\n", + "\n", + " # iterate over all relations in the pathway\n", + " for relation in pathway.relations:\n", + " entry1 = relation.entry1.id\n", + " entry2 = relation.entry2.id\n", + " relation_type = relation.type # Type of interaction (e.g., PPrel, GErel, etc.)\n", + "\n", + " relations_data.append((entry1, entry2, relation_type))\n", + "\n", + " return relations_data" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Parse KGML file to extract relations**" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "85\n" + ] + } + ], + "source": [ + "kgml_file_path = \"hiv_raw_data/hsa04012.xml\" \n", + "relations = extract_relations(kgml_file_path)\n", + "\n", + "# for node1, node2, rel_type in relations:\n", + "# print(f\"Relation: Node1={node1}, Node2={node2}, Type={rel_type}\")\n", + "\n", + "print(len(relations))" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Node1Node2RelationType
07010PPrel
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\n", + "
" + ], + "text/plain": [ + " Node1 Node2 RelationType\n", + "0 70 10 PPrel\n", + "1 8 38 PPrel\n", + "2 177 55 PPrel\n", + "3 38 64 PPrel\n", + "4 177 41 PPrel" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "relations_df = pd.DataFrame(relations, columns=['Node1', 'Node2', 'RelationType'])\n", + "relations_df.head()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Get entries i.e. nodes from KGML file**" + ] + }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 6, "metadata": {}, "outputs": [ { @@ -51,7 +211,7 @@ "80" ] }, - "execution_count": 9, + "execution_count": 6, "metadata": {}, "output_type": "execute_result" } @@ -72,7 +232,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 7, "metadata": {}, "outputs": [ { @@ -164,7 +324,7 @@ "4 " ] }, - "execution_count": 6, + "execution_count": 7, "metadata": {}, "output_type": "execute_result" } @@ -175,7 +335,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 8, "metadata": {}, "outputs": [ { @@ -184,7 +344,7 @@ "{'compound', 'gene', 'group', 'map'}" ] }, - "execution_count": 7, + "execution_count": 8, "metadata": {}, "output_type": "execute_result" } @@ -193,9 +353,16 @@ "set(entries_df['type'])" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Map the entry IDs in the relations to NodeIDs**" + ] + }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 10, "metadata": {}, "outputs": [ { @@ -219,622 +386,165 @@ " \n", " \n", " \n", - " id\n", - " name\n", - " type\n", - " link\n", - " reaction\n", + " Node1\n", + " Node2\n", + " RelationType\n", + " Node1_Name\n", " \n", " \n", " \n", " \n", + " 0\n", + " 70\n", + " 10\n", + " PPrel\n", + " hsa:145957\n", + " \n", + " \n", " 1\n", " 8\n", + " 38\n", + " PPrel\n", " hsa:2885\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2885\n", - " \n", " \n", " \n", " 2\n", - " 9\n", - " hsa:2002\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2002\n", - " \n", + " 177\n", + " 55\n", + " PPrel\n", + " undefined\n", " \n", " \n", " 3\n", - " 10\n", - " hsa:2066\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2066\n", - " \n", - " \n", - " \n", - " 4\n", - " 11\n", - " hsa:2066\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2066\n", - " \n", - " \n", - " \n", - " 5\n", - " 12\n", - " hsa:2065\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2065\n", - " \n", - " \n", - " \n", - " 6\n", - " 13\n", - " hsa:2065\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2065\n", - " \n", - " \n", - " \n", - " 7\n", - " 14\n", - " hsa:6776 hsa:6777\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:677...\n", - " \n", - " \n", - " \n", - " 8\n", - " 15\n", - " hsa:2064\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2064\n", - " \n", - " \n", - " \n", - " 9\n", - " 16\n", - " hsa:2064\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2064\n", - " \n", - " \n", - " \n", - " 10\n", - " 17\n", - " hsa:2064\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2064\n", - " \n", - " \n", - " \n", - " 11\n", - " 18\n", - " hsa:2064\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2064\n", - " \n", - " \n", - " \n", - " 12\n", - " 19\n", - " hsa:1956\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:1956\n", - " \n", - " \n", - " \n", - " 13\n", - " 20\n", - " hsa:1956\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:1956\n", - " \n", - " \n", - " \n", - " 20\n", - " 27\n", - " hsa:2932\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2932\n", - " \n", - " \n", - " \n", - " 21\n", - " 28\n", - " hsa:1978\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:1978\n", - " \n", - " \n", - " \n", - " 22\n", - " 29\n", - " hsa:6198 hsa:6199\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:619...\n", - " \n", - " \n", - " \n", - " 23\n", - " 30\n", - " hsa:1026\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:1026\n", - " \n", - " \n", - " \n", - " 24\n", - " 31\n", - " hsa:1027\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:1027\n", - " \n", - " \n", - " \n", - " 25\n", - " 32\n", - " hsa:2475\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2475\n", - " \n", - " \n", - " \n", - " 26\n", - " 33\n", - " hsa:10298 hsa:106821730 hsa:5058 hsa:5062 hsa:...\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:102...\n", - " \n", - " \n", - " \n", - " 27\n", - " 34\n", - " hsa:4690 hsa:8440\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:469...\n", - " \n", - " \n", - " \n", - " 28\n", - " 35\n", - " hsa:6776 hsa:6777\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:677...\n", - " \n", - " \n", - " \n", - " 29\n", - " 36\n", - " hsa:2064\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2064\n", - " \n", - " \n", - " \n", - " 30\n", - " 37\n", - " hsa:572\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:572\n", - " \n", - " \n", - " \n", - " 31\n", " 38\n", + " 64\n", + " PPrel\n", " hsa:2549\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2549\n", - " \n", - " \n", - " \n", - " 32\n", - " 39\n", - " hsa:7039\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:7039\n", - " \n", - " \n", - " \n", - " 33\n", - " 40\n", - " hsa:5609 hsa:6416\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:560...\n", - " \n", " \n", " \n", - " 34\n", + " 4\n", + " 177\n", " 41\n", - " hsa:867 hsa:868\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:867...\n", - " \n", - " \n", - " \n", - " 35\n", - " 42\n", - " hsa:2066\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2066\n", - " \n", - " \n", - " \n", - " 36\n", - " 43\n", - " hsa:2065\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2065\n", - " \n", - " \n", - " \n", - " 37\n", - " 44\n", - " hsa:10718\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:10718\n", - " \n", - " \n", - " \n", - " 38\n", - " 45\n", - " hsa:9542\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:9542\n", - " \n", - " \n", - " \n", - " 39\n", - " 46\n", - " hsa:2002\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:2002\n", - " \n", - " \n", - " \n", - " 40\n", - " 47\n", - " hsa:5599 hsa:5601 hsa:5602\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:559...\n", - " \n", - " \n", - " \n", - " 41\n", - " 48\n", - " hsa:1398 hsa:1399\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:139...\n", - " \n", + " PPrel\n", + " undefined\n", " \n", - " \n", - " 42\n", - " 49\n", - " hsa:5747\n", - " gene\n", - " https://www.kegg.jp/dbget-bin/www_bget?hsa:5747\n", - " \n", + " \n", + "\n", + "" + ], + "text/plain": [ + " Node1 Node2 RelationType Node1_Name\n", + "0 70 10 PPrel hsa:145957\n", + "1 8 38 PPrel hsa:2885\n", + "2 177 55 PPrel undefined\n", + "3 38 64 PPrel hsa:2549\n", + "4 177 41 PPrel undefined" + ] + }, + "execution_count": 10, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# replace Node1 with Name\n", + "relations_df = relations_df.merge(entries_df[['id', 'name']], left_on='Node1', right_on='id', how='left').drop(columns=['id'])\n", + "relations_df.rename(columns={'name': 'Node1_Name'}, inplace=True)\n", + "relations_df.head()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Node1Node2RelationTypeNode1_NameNode2_Name
4350hsa:6654 hsa:6655genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:665...07010PPrelhsa:145957hsa:2066
44511838PPrelhsa:2885genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2885
4552hsa:25759 hsa:399694 hsa:53358 hsa:6464genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:257...
4653hsa:5578 hsa:5579 hsa:5582genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:557...
4754hsa:815 hsa:816 hsa:817 hsa:818genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:815...hsa:2549
48217755PPrelundefinedhsa:5335 hsa:5336genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:533...
4956hsa:1839genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1839
5057hsa:3084genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:3084
5158hsa:2069genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:2069
5259hsa:685genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:685
5562hsa:3725genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:3725
5663hsa:25 hsa:27genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:25+...
5733864PPrelhsa:2549hsa:110117499 hsa:5290 hsa:5291 hsa:5293 hsa:5...genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:110...
5865hsa:10000 hsa:207 hsa:208genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:100...
5966hsa:1956genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1956
6269hsa:6714genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:6714
6370hsa:145957genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:145957
6471hsa:4609genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:4609
6572hsa:374genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:374
6673hsa:1950genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:1950
6976hsa:5594 hsa:5595genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:559...
7077hsa:5604 hsa:5605genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:560...
7178hsa:369 hsa:5894 hsa:673genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:369...
7279hsa:3265 hsa:3845 hsa:4893genehttps://www.kegg.jp/dbget-bin/www_bget?hsa:326...417741PPrelundefinedhsa:867 hsa:868
\n", "
" ], "text/plain": [ - " id name type \\\n", - "1 8 hsa:2885 gene \n", - "2 9 hsa:2002 gene \n", - "3 10 hsa:2066 gene \n", - "4 11 hsa:2066 gene \n", - "5 12 hsa:2065 gene \n", - "6 13 hsa:2065 gene \n", - "7 14 hsa:6776 hsa:6777 gene \n", - "8 15 hsa:2064 gene \n", - "9 16 hsa:2064 gene \n", - "10 17 hsa:2064 gene \n", - "11 18 hsa:2064 gene \n", - "12 19 hsa:1956 gene \n", - "13 20 hsa:1956 gene \n", - "20 27 hsa:2932 gene \n", - "21 28 hsa:1978 gene \n", - "22 29 hsa:6198 hsa:6199 gene \n", - "23 30 hsa:1026 gene \n", - "24 31 hsa:1027 gene \n", - "25 32 hsa:2475 gene \n", - "26 33 hsa:10298 hsa:106821730 hsa:5058 hsa:5062 hsa:... gene \n", - "27 34 hsa:4690 hsa:8440 gene \n", - "28 35 hsa:6776 hsa:6777 gene \n", - "29 36 hsa:2064 gene \n", - "30 37 hsa:572 gene \n", - "31 38 hsa:2549 gene \n", - "32 39 hsa:7039 gene \n", - "33 40 hsa:5609 hsa:6416 gene \n", - "34 41 hsa:867 hsa:868 gene \n", - "35 42 hsa:2066 gene \n", - "36 43 hsa:2065 gene \n", - "37 44 hsa:10718 gene \n", - "38 45 hsa:9542 gene \n", - "39 46 hsa:2002 gene \n", - "40 47 hsa:5599 hsa:5601 hsa:5602 gene \n", - "41 48 hsa:1398 hsa:1399 gene \n", - "42 49 hsa:5747 gene \n", - "43 50 hsa:6654 hsa:6655 gene \n", - "44 51 hsa:2885 gene \n", - "45 52 hsa:25759 hsa:399694 hsa:53358 hsa:6464 gene \n", - "46 53 hsa:5578 hsa:5579 hsa:5582 gene \n", - "47 54 hsa:815 hsa:816 hsa:817 hsa:818 gene \n", - "48 55 hsa:5335 hsa:5336 gene \n", - "49 56 hsa:1839 gene \n", - "50 57 hsa:3084 gene \n", - "51 58 hsa:2069 gene \n", - "52 59 hsa:685 gene \n", - "55 62 hsa:3725 gene \n", - "56 63 hsa:25 hsa:27 gene \n", - "57 64 hsa:110117499 hsa:5290 hsa:5291 hsa:5293 hsa:5... gene \n", - "58 65 hsa:10000 hsa:207 hsa:208 gene \n", - "59 66 hsa:1956 gene \n", - "62 69 hsa:6714 gene \n", - "63 70 hsa:145957 gene \n", - "64 71 hsa:4609 gene \n", - "65 72 hsa:374 gene \n", - "66 73 hsa:1950 gene \n", - "69 76 hsa:5594 hsa:5595 gene \n", - "70 77 hsa:5604 hsa:5605 gene \n", - "71 78 hsa:369 hsa:5894 hsa:673 gene \n", - "72 79 hsa:3265 hsa:3845 hsa:4893 gene \n", + " Node1 Node2 RelationType Node1_Name \\\n", + "0 70 10 PPrel hsa:145957 \n", + "1 8 38 PPrel hsa:2885 \n", + "2 177 55 PPrel undefined \n", + "3 38 64 PPrel hsa:2549 \n", + "4 177 41 PPrel undefined \n", "\n", - " link reaction \n", - "1 https://www.kegg.jp/dbget-bin/www_bget?hsa:2885 \n", - "2 https://www.kegg.jp/dbget-bin/www_bget?hsa:2002 \n", - "3 https://www.kegg.jp/dbget-bin/www_bget?hsa:2066 \n", - "4 https://www.kegg.jp/dbget-bin/www_bget?hsa:2066 \n", - "5 https://www.kegg.jp/dbget-bin/www_bget?hsa:2065 \n", - "6 https://www.kegg.jp/dbget-bin/www_bget?hsa:2065 \n", - "7 https://www.kegg.jp/dbget-bin/www_bget?hsa:677... \n", - "8 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", - "9 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", - "10 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", - "11 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", - "12 https://www.kegg.jp/dbget-bin/www_bget?hsa:1956 \n", - "13 https://www.kegg.jp/dbget-bin/www_bget?hsa:1956 \n", - "20 https://www.kegg.jp/dbget-bin/www_bget?hsa:2932 \n", - "21 https://www.kegg.jp/dbget-bin/www_bget?hsa:1978 \n", - "22 https://www.kegg.jp/dbget-bin/www_bget?hsa:619... \n", - "23 https://www.kegg.jp/dbget-bin/www_bget?hsa:1026 \n", - "24 https://www.kegg.jp/dbget-bin/www_bget?hsa:1027 \n", - "25 https://www.kegg.jp/dbget-bin/www_bget?hsa:2475 \n", - "26 https://www.kegg.jp/dbget-bin/www_bget?hsa:102... \n", - "27 https://www.kegg.jp/dbget-bin/www_bget?hsa:469... \n", - "28 https://www.kegg.jp/dbget-bin/www_bget?hsa:677... \n", - "29 https://www.kegg.jp/dbget-bin/www_bget?hsa:2064 \n", - "30 https://www.kegg.jp/dbget-bin/www_bget?hsa:572 \n", - "31 https://www.kegg.jp/dbget-bin/www_bget?hsa:2549 \n", - "32 https://www.kegg.jp/dbget-bin/www_bget?hsa:7039 \n", - "33 https://www.kegg.jp/dbget-bin/www_bget?hsa:560... \n", - "34 https://www.kegg.jp/dbget-bin/www_bget?hsa:867... \n", - "35 https://www.kegg.jp/dbget-bin/www_bget?hsa:2066 \n", - "36 https://www.kegg.jp/dbget-bin/www_bget?hsa:2065 \n", - "37 https://www.kegg.jp/dbget-bin/www_bget?hsa:10718 \n", - "38 https://www.kegg.jp/dbget-bin/www_bget?hsa:9542 \n", - "39 https://www.kegg.jp/dbget-bin/www_bget?hsa:2002 \n", - "40 https://www.kegg.jp/dbget-bin/www_bget?hsa:559... \n", - "41 https://www.kegg.jp/dbget-bin/www_bget?hsa:139... \n", - "42 https://www.kegg.jp/dbget-bin/www_bget?hsa:5747 \n", - "43 https://www.kegg.jp/dbget-bin/www_bget?hsa:665... \n", - "44 https://www.kegg.jp/dbget-bin/www_bget?hsa:2885 \n", - "45 https://www.kegg.jp/dbget-bin/www_bget?hsa:257... \n", - "46 https://www.kegg.jp/dbget-bin/www_bget?hsa:557... \n", - "47 https://www.kegg.jp/dbget-bin/www_bget?hsa:815... \n", - "48 https://www.kegg.jp/dbget-bin/www_bget?hsa:533... \n", - "49 https://www.kegg.jp/dbget-bin/www_bget?hsa:1839 \n", - "50 https://www.kegg.jp/dbget-bin/www_bget?hsa:3084 \n", - "51 https://www.kegg.jp/dbget-bin/www_bget?hsa:2069 \n", - "52 https://www.kegg.jp/dbget-bin/www_bget?hsa:685 \n", - "55 https://www.kegg.jp/dbget-bin/www_bget?hsa:3725 \n", - "56 https://www.kegg.jp/dbget-bin/www_bget?hsa:25+... \n", - "57 https://www.kegg.jp/dbget-bin/www_bget?hsa:110... \n", - "58 https://www.kegg.jp/dbget-bin/www_bget?hsa:100... \n", - "59 https://www.kegg.jp/dbget-bin/www_bget?hsa:1956 \n", - "62 https://www.kegg.jp/dbget-bin/www_bget?hsa:6714 \n", - "63 https://www.kegg.jp/dbget-bin/www_bget?hsa:145957 \n", - "64 https://www.kegg.jp/dbget-bin/www_bget?hsa:4609 \n", - "65 https://www.kegg.jp/dbget-bin/www_bget?hsa:374 \n", - "66 https://www.kegg.jp/dbget-bin/www_bget?hsa:1950 \n", - "69 https://www.kegg.jp/dbget-bin/www_bget?hsa:559... \n", - "70 https://www.kegg.jp/dbget-bin/www_bget?hsa:560... \n", - "71 https://www.kegg.jp/dbget-bin/www_bget?hsa:369... \n", - "72 https://www.kegg.jp/dbget-bin/www_bget?hsa:326... " + " Node2_Name \n", + "0 hsa:2066 \n", + "1 hsa:2549 \n", + "2 hsa:5335 hsa:5336 \n", + "3 hsa:110117499 hsa:5290 hsa:5291 hsa:5293 hsa:5... \n", + "4 hsa:867 hsa:868 " ] }, "execution_count": 11, @@ -843,8 +553,20 @@ } ], "source": [ - "proteins_df = entries_df[entries_df['type'] == 'gene'] \n", - "proteins_df" + "# replace Node2 with Name\n", + "relations_df = relations_df.merge(entries_df[['id', 'name']], left_on='Node2', right_on='id', how='left').drop(columns=['id'])\n", + "relations_df.rename(columns={'name': 'Node2_Name'}, inplace=True)\n", + "relations_df.head()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**TODO:**\n", + "- cartesian product for the one to many mapping\n", + "- ID mapping from HSA IDs to Uniprot Entry name?\n", + "- Clean up resulting edge/network dataframe" ] }, { From c75ab19eabbc21024a5732c57a1834a481db6687 Mon Sep 17 00:00:00 2001 From: Sumedha Sanjeev Date: Thu, 13 Mar 2025 11:03:02 -0500 Subject: [PATCH 4/7] done? --- hiv-benchmarking/erbb_edges_swissprot.tsv | 178 + .../hiv_raw_data/hsa_uniprot_03122025.list | 24199 ++++++++++++++++ hiv-benchmarking/parse_kegg_egfr.ipynb | 1050 +- 3 files changed, 25351 insertions(+), 76 deletions(-) create mode 100644 hiv-benchmarking/erbb_edges_swissprot.tsv create mode 100644 hiv-benchmarking/hiv_raw_data/hsa_uniprot_03122025.list diff --git a/hiv-benchmarking/erbb_edges_swissprot.tsv b/hiv-benchmarking/erbb_edges_swissprot.tsv new file mode 100644 index 0000000..84ea288 --- /dev/null +++ b/hiv-benchmarking/erbb_edges_swissprot.tsv @@ -0,0 +1,178 @@ + Node1_Uniprot Node2_Uniprot +0 Q07889 P01112 +1 Q07889 P01116 +2 Q07889 P01111 +3 Q07890 P01112 +4 Q07890 P01116 +5 Q07890 P01111 +6 P62993 Q07889 +7 P62993 Q07890 +8 O14511 P21860 +9 P01112 P10398 +10 P01112 P04049 +11 P01112 P15056 +12 P01116 P10398 +13 P01116 P04049 +14 P01116 P15056 +15 P01111 P10398 +16 P01111 P04049 +17 P01111 P15056 +18 P10398 Q02750 +19 P10398 P36507 +20 P04049 Q02750 +21 P04049 P36507 +22 P15056 Q02750 +23 P15056 P36507 +24 O14511 Q15303 +25 Q02750 P28482 +26 Q02750 P27361 +27 P36507 P28482 +28 P36507 P27361 +29 P28482 P01106 +30 P27361 P01106 +31 P56975 Q15303 +32 P28482 P19419 +33 P27361 P19419 +34 Q15303 P42229 +35 Q15303 P51692 +36 Q8WWG1 Q15303 +37 P62993 Q13480 +38 Q13480 P42336 +39 Q13480 P42338 +40 Q13480 O00329 +41 Q13480 P27986 +42 Q13480 O00459 +43 Q13480 Q92569 +44 Q9Y243 P42345 +45 P31749 P42345 +46 P31751 P42345 +47 P42345 P23443 +48 P42345 Q9UBS0 +49 P42345 Q13541 +50 P00533 P98077 +51 P00533 Q6S5L8 +52 P00533 Q92529 +53 P00533 P29353 +54 Q9Y243 Q92934 +55 P31749 Q92934 +56 P31751 Q92934 +57 Q9Y243 P49841 +58 P31749 P49841 +59 P31751 P49841 +60 Q9Y243 P46527 +61 P31749 P46527 +62 P31751 P46527 +63 P00533 P19174 +64 P00533 P16885 +65 Q9Y243 P38936 +66 P31749 P38936 +67 P31751 P38936 +68 P00533 P42229 +69 P00533 P51692 +70 P00533 P46108 +71 P00533 P46109 +72 P19174 Q9UQM7 +73 P19174 Q13554 +74 P19174 Q13557 +75 P19174 Q13555 +76 P16885 Q9UQM7 +77 P16885 Q13554 +78 P16885 Q13557 +79 P16885 Q13555 +80 P00533 P98077 +81 P00533 Q6S5L8 +82 P00533 Q92529 +83 P00533 P29353 +84 P19174 P17252 +85 P19174 P05771 +86 P19174 P05129 +87 P16885 P17252 +88 P16885 P05771 +89 P16885 P05129 +90 P00533 P12931 +91 P42336 Q9Y243 +92 P42336 P31749 +93 P42336 P31751 +94 P42338 Q9Y243 +95 P42338 P31749 +96 P42338 P31751 +97 O00329 Q9Y243 +98 O00329 P31749 +99 O00329 P31751 +100 P27986 Q9Y243 +101 P27986 P31749 +102 P27986 P31751 +103 O00459 Q9Y243 +104 O00459 P31749 +105 O00459 P31751 +106 Q92569 Q9Y243 +107 Q92569 P31749 +108 Q92569 P31751 +109 P00533 P62993 +110 P01133 P00533 +111 P00533 P62993 +112 P01135 P00533 +113 P15514 P00533 +114 P35070 P00533 +115 P21860 P42336 +116 P21860 P42338 +117 P21860 O00329 +118 P21860 P27986 +119 P21860 O00459 +120 P21860 Q92569 +121 P35070 Q15303 +122 Q99075 P00533 +123 Q99075 Q15303 +124 P12931 Q05397 +125 O14944 P00533 +126 P46108 P00519 +127 P46108 P42684 +128 P46109 P00519 +129 P46109 P42684 +130 P16333 O96013 +131 P16333 Q9NQU5 +132 P16333 Q13153 +133 P16333 Q13177 +134 P16333 O75914 +135 P16333 Q9NQU5 +136 P16333 Q9P286 +137 O43639 O96013 +138 O43639 Q9NQU5 +139 O43639 Q13153 +140 O43639 Q13177 +141 O43639 O75914 +142 O43639 Q9NQU5 +143 O43639 Q9P286 +144 O14944 Q15303 +145 O96013 O14733 +146 O96013 P45985 +147 Q9NQU5 O14733 +148 Q9NQU5 P45985 +149 Q13153 O14733 +150 Q13153 P45985 +151 Q13177 O14733 +152 Q13177 P45985 +153 O75914 O14733 +154 O75914 P45985 +155 Q9NQU5 O14733 +156 Q9NQU5 P45985 +157 Q9P286 O14733 +158 Q9P286 P45985 +159 O14733 P45983 +160 O14733 P45984 +161 O14733 P53779 +162 P45985 P45983 +163 P45985 P45984 +164 P45985 P53779 +165 Q02297 P21860 +166 P45983 P05412 +167 P45984 P05412 +168 P53779 P05412 +169 P45983 P19419 +170 P45984 P19419 +171 P53779 P19419 +172 Q02297 Q15303 +173 P98077 P62993 +174 Q6S5L8 P62993 +175 Q92529 P62993 +176 P29353 P62993 diff --git a/hiv-benchmarking/hiv_raw_data/hsa_uniprot_03122025.list b/hiv-benchmarking/hiv_raw_data/hsa_uniprot_03122025.list new file mode 100644 index 0000000..91366ae --- /dev/null +++ b/hiv-benchmarking/hiv_raw_data/hsa_uniprot_03122025.list @@ -0,0 +1,24199 @@ +hsa:1 up:P04217 equivalent +hsa:1 up:V9HWD8 equivalent +hsa:10 up:A4Z6T7 equivalent +hsa:10 up:P11245 equivalent +hsa:100 up:A0A0S2Z381 equivalent +hsa:100 up:P00813 equivalent +hsa:1000 up:P19022 equivalent +hsa:10000 up:Q9Y243 equivalent +hsa:100008586 up:O76087 equivalent +hsa:100008586 up:P0CL80 equivalent +hsa:100008586 up:P0CL81 equivalent +hsa:100008586 up:P0CL82 equivalent +hsa:10001 up:O75586 equivalent +hsa:10002 up:Q9Y5X4 equivalent +hsa:10003 up:Q9Y3Q0 equivalent +hsa:100037417 up:A0A0F7RPW6 equivalent +hsa:100037417 up:A6NHG4 equivalent +hsa:10004 up:Q9UQQ1 equivalent +hsa:100049587 up:Q08ET2 equivalent +hsa:10005 up:O14734 equivalent +hsa:10006 up:Q8IZP0 equivalent +hsa:10007 up:P46926 equivalent +hsa:10008 up:Q6IAE6 equivalent +hsa:10008 up:Q9Y6H6 equivalent +hsa:10009 up:Q86T24 equivalent +hsa:1001 up:P22223 equivalent +hsa:10010 up:B2R7S3 equivalent +hsa:10010 up:Q6NW12 equivalent +hsa:10010 up:Q92844 equivalent +hsa:100101267 up:B4DDR5 equivalent +hsa:100101267 up:B4DET5 equivalent +hsa:100101467 up:Q86W11 equivalent +hsa:100101629 up:Q9UEU5 equivalent +hsa:10011 up:Q9HD15 equivalent +hsa:100113407 up:Q5T4T1 equivalent +hsa:100125288 up:P0C6A0 equivalent +hsa:100127206 up:P59773 equivalent +hsa:100127983 up:P0DMB2 equivalent +hsa:100128071 up:H3BQW9 equivalent +hsa:100128327 up:Q5T215 equivalent +hsa:100128553 up:Q8IX94 equivalent +hsa:100128569 up:A6NCJ1 equivalent +hsa:100128731 up:P0C6T2 equivalent +hsa:100128927 up:B2RXF5 equivalent +hsa:100129128 up:Q5JSQ8 equivalent +hsa:100129216 up:A0A096LNP1 equivalent +hsa:100129239 up:A0A1B0GTR3 equivalent +hsa:100129239 up:P0DPH9 equivalent +hsa:100129271 up:Q5T750 equivalent +hsa:100129278 up:B5MCY1 equivalent +hsa:100129361 up:P0DMW3 equivalent +hsa:100129407 up:A0A1B0GUQ0 equivalent +hsa:100129407 up:A0A1B0GV22 equivalent +hsa:100129480 up:H3BPM6 equivalent 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+hsa:9853 up:Q8N2Y8 equivalent +hsa:9854 up:O14523 equivalent +hsa:9855 up:O94887 equivalent +hsa:9856 up:Q5VV43 equivalent +hsa:9857 up:Q5VT06 equivalent +hsa:9858 up:Q5T8A7 equivalent +hsa:9859 up:Q5SW79 equivalent +hsa:9860 up:O94898 equivalent +hsa:9861 up:Q15008 equivalent +hsa:9862 up:O75448 equivalent +hsa:9863 up:Q86UL8 equivalent +hsa:9865 up:Q7L0X0 equivalent +hsa:9866 up:O15016 equivalent +hsa:9867 up:O43164 equivalent +hsa:9868 up:O94826 equivalent +hsa:9869 up:Q15047 equivalent +hsa:987 up:P50851 equivalent +hsa:9870 up:O15033 equivalent +hsa:9871 up:A8K6V0 equivalent +hsa:9871 up:O94855 equivalent +hsa:9873 up:O94868 equivalent +hsa:9874 up:Q9UKI8 equivalent +hsa:9875 up:O60287 equivalent +hsa:9877 up:O75152 equivalent +hsa:9878 up:O94842 equivalent +hsa:9879 up:Q7L014 equivalent +hsa:988 up:Q99459 equivalent +hsa:9880 up:O15060 equivalent +hsa:9881 up:O15050 equivalent +hsa:9882 up:O60343 equivalent +hsa:9883 up:Q96HA1 equivalent +hsa:9884 up:A6NMS7 equivalent +hsa:9885 up:Q9H1P3 equivalent +hsa:9886 up:O94844 equivalent +hsa:9887 up:Q6TV06 equivalent +hsa:9887 up:Q92540 equivalent +hsa:9889 up:O75132 equivalent +hsa:989 up:Q16181 equivalent +hsa:9890 up:Q7Z2D5 equivalent +hsa:9891 up:O60285 equivalent +hsa:9892 up:O60641 equivalent +hsa:9894 up:B4DXS2 equivalent +hsa:9894 up:Q9Y4R8 equivalent +hsa:9895 up:O15040 equivalent +hsa:9896 up:Q92562 equivalent +hsa:9897 up:Q12768 equivalent +hsa:9898 up:Q14157 equivalent +hsa:9899 up:Q7L1I2 equivalent +hsa:990 up:Q99741 equivalent +hsa:9900 up:Q7L0J3 equivalent +hsa:9901 up:O43295 equivalent +hsa:9902 up:Q9UBG0 equivalent +hsa:9903 up:Q9UJP4 equivalent +hsa:9904 up:Q9Y4C8 equivalent +hsa:9905 up:B9A6J3 equivalent +hsa:9905 up:O43147 equivalent +hsa:9907 up:O43299 equivalent +hsa:9908 up:Q9UN86 equivalent +hsa:9909 up:O75064 equivalent +hsa:991 up:Q12834 equivalent +hsa:9910 up:B7ZAP0 equivalent +hsa:9911 up:O75069 equivalent +hsa:9912 up:Q17R89 equivalent +hsa:9912 up:Q69Z00 equivalent +hsa:9913 up:O94864 equivalent +hsa:9914 up:O75185 equivalent +hsa:9915 up:Q7Z3A3 equivalent +hsa:9915 up:Q86TN1 equivalent +hsa:9915 up:Q9HBZ2 equivalent +hsa:9915 up:X5DQN9 equivalent +hsa:9917 up:O75063 equivalent +hsa:9918 up:B3KMS0 equivalent +hsa:9918 up:B3KY03 equivalent +hsa:9918 up:Q15021 equivalent +hsa:9919 up:O15027 equivalent +hsa:9920 up:O94819 equivalent +hsa:9921 up:A0A024RBP0 equivalent +hsa:9921 up:Q8N5U6 equivalent +hsa:9922 up:Q6DN90 equivalent +hsa:9923 up:B3KR52 equivalent +hsa:9923 up:Q1RMZ5 equivalent +hsa:9923 up:Q9NUA8 equivalent +hsa:9924 up:Q504Q3 equivalent +hsa:9925 up:O15062 equivalent +hsa:9925 up:Q5T942 equivalent +hsa:9926 up:Q92604 equivalent +hsa:9927 up:O95140 equivalent +hsa:9928 up:Q15058 equivalent +hsa:9929 up:Q15040 equivalent +hsa:993 up:P30304 equivalent +hsa:9931 up:A0A2P0H7U5 equivalent +hsa:9931 up:P42694 equivalent +hsa:9933 up:Q15397 equivalent +hsa:9934 up:A5JUU3 equivalent +hsa:9934 up:Q15391 equivalent +hsa:9935 up:Q9Y5Q3 equivalent +hsa:9936 up:Q8IX05 equivalent +hsa:9937 up:Q6PJP8 equivalent +hsa:9938 up:P42331 equivalent +hsa:9939 up:A0A023T787 equivalent +hsa:9939 up:Q9Y5S9 equivalent +hsa:994 up:B3KS38 equivalent +hsa:994 up:P30305 equivalent +hsa:994 up:Q6MZW8 equivalent +hsa:9940 up:Q9Y238 equivalent +hsa:9941 up:Q9Y2C4 equivalent +hsa:9942 up:O75191 equivalent +hsa:9943 up:O95747 equivalent +hsa:9945 up:A0A0S2Z4X9 equivalent +hsa:9945 up:B3KMR8 equivalent +hsa:9945 up:O94808 equivalent +hsa:9946 up:O95825 equivalent +hsa:9947 up:O60732 equivalent +hsa:9948 up:O75083 equivalent +hsa:9948 up:V9HWG7 equivalent +hsa:9949 up:A0A0S2Z4X0 equivalent +hsa:9949 up:Q9Y4X0 equivalent +hsa:995 up:P30307 equivalent +hsa:9950 up:Q8TBA6 equivalent +hsa:9951 up:Q9Y661 equivalent +hsa:9953 up:Q9Y662 equivalent +hsa:9955 up:Q9Y663 equivalent +hsa:9956 up:Q9Y278 equivalent +hsa:9957 up:O14792 equivalent +hsa:9958 up:Q9Y4E8 equivalent +hsa:996 up:P30260 equivalent +hsa:9960 up:Q9Y6I4 equivalent +hsa:9961 up:Q14764 equivalent +hsa:9961 up:X5D2M8 equivalent +hsa:9962 up:A0A140VK48 equivalent +hsa:9962 up:Q9UGH3 equivalent +hsa:9963 up:Q9UHI7 equivalent +hsa:9965 up:A0A7U3L4E7 equivalent +hsa:9965 up:O95750 equivalent +hsa:9966 up:A0A0U5JA19 equivalent +hsa:9966 up:O95150 equivalent +hsa:9967 up:Q9Y2W1 equivalent +hsa:9968 up:Q93074 equivalent +hsa:9969 up:Q9UHV7 equivalent +hsa:997 up:P49427 equivalent +hsa:9970 up:Q14994 equivalent +hsa:9971 up:Q96RI1 equivalent +hsa:9972 up:P49790 equivalent +hsa:9973 up:O14618 equivalent +hsa:9975 up:F1D8P2 equivalent +hsa:9975 up:Q14995 equivalent +hsa:9976 up:Q92478 equivalent +hsa:9978 up:P62877 equivalent +hsa:998 up:P60953 equivalent +hsa:9980 up:Q9Y3R5 equivalent +hsa:9982 up:Q14512 equivalent +hsa:9984 up:Q96FV9 equivalent +hsa:9985 up:O95072 equivalent +hsa:9986 up:Q0P5W4 equivalent +hsa:9986 up:Q9Y256 equivalent +hsa:9987 up:O14979 equivalent +hsa:9988 up:B3KMJ8 equivalent +hsa:9988 up:Q9Y222 equivalent +hsa:9989 up:Q8TF05 equivalent +hsa:999 up:A0A0U2ZQU7 equivalent +hsa:999 up:B3GN61 equivalent +hsa:999 up:P12830 equivalent +hsa:9990 up:Q9UHW9 equivalent +hsa:9991 up:O95758 equivalent +hsa:9992 up:Q9Y6J6 equivalent +hsa:9993 up:P98153 equivalent +hsa:9993 up:Q8IWC8 equivalent +hsa:9994 up:Q9UKL3 equivalent +hsa:9997 up:O43819 equivalent diff --git a/hiv-benchmarking/parse_kegg_egfr.ipynb b/hiv-benchmarking/parse_kegg_egfr.ipynb index a81d7e8..9f51e59 100644 --- a/hiv-benchmarking/parse_kegg_egfr.ipynb +++ b/hiv-benchmarking/parse_kegg_egfr.ipynb @@ -9,7 +9,7 @@ "from Bio.KEGG.KGML.KGML_parser import read, parse\n", "import pandas as pd\n", "import requests\n", - "import re" + "import itertools" ] }, { @@ -142,32 +142,32 @@ " \n", " \n", " 0\n", - " 70\n", - " 10\n", + " 50\n", + " 79\n", " PPrel\n", " \n", " \n", " 1\n", - " 8\n", - " 38\n", + " 51\n", + " 50\n", " PPrel\n", " \n", " \n", " 2\n", - " 177\n", - " 55\n", + " 45\n", + " 12\n", " PPrel\n", " \n", " \n", " 3\n", - " 38\n", - " 64\n", + " 79\n", + " 78\n", " PPrel\n", " \n", " \n", " 4\n", - " 177\n", - " 41\n", + " 45\n", + " 178\n", " PPrel\n", " \n", " \n", @@ -176,11 +176,11 @@ ], "text/plain": [ " Node1 Node2 RelationType\n", - "0 70 10 PPrel\n", - "1 8 38 PPrel\n", - "2 177 55 PPrel\n", - "3 38 64 PPrel\n", - "4 177 41 PPrel" + "0 50 79 PPrel\n", + "1 51 50 PPrel\n", + "2 45 12 PPrel\n", + "3 79 78 PPrel\n", + "4 45 178 PPrel" ] }, "execution_count": 5, @@ -362,7 +362,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 9, "metadata": {}, "outputs": [ { @@ -395,53 +395,53 @@ " \n", " \n", " 0\n", - " 70\n", - " 10\n", + " 50\n", + " 79\n", " PPrel\n", - " hsa:145957\n", + " hsa:6654 hsa:6655\n", " \n", " \n", " 1\n", - " 8\n", - " 38\n", + " 51\n", + " 50\n", " PPrel\n", " hsa:2885\n", " \n", " \n", " 2\n", - " 177\n", - " 55\n", + " 45\n", + " 12\n", " PPrel\n", - " undefined\n", + " hsa:9542\n", " \n", " \n", " 3\n", - " 38\n", - " 64\n", + " 79\n", + " 78\n", " PPrel\n", - " hsa:2549\n", + " hsa:3265 hsa:3845 hsa:4893\n", " \n", " \n", " 4\n", - " 177\n", - " 41\n", + " 45\n", + " 178\n", " PPrel\n", - " undefined\n", + " hsa:9542\n", " \n", " \n", "\n", "" ], "text/plain": [ - " Node1 Node2 RelationType Node1_Name\n", - "0 70 10 PPrel hsa:145957\n", - "1 8 38 PPrel hsa:2885\n", - "2 177 55 PPrel undefined\n", - "3 38 64 PPrel hsa:2549\n", - "4 177 41 PPrel undefined" + " Node1 Node2 RelationType Node1_Name\n", + "0 50 79 PPrel hsa:6654 hsa:6655\n", + "1 51 50 PPrel hsa:2885\n", + "2 45 12 PPrel hsa:9542\n", + "3 79 78 PPrel hsa:3265 hsa:3845 hsa:4893\n", + "4 45 178 PPrel hsa:9542" ] }, - "execution_count": 10, + "execution_count": 9, "metadata": {}, "output_type": "execute_result" } @@ -455,7 +455,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 10, "metadata": {}, "outputs": [ { @@ -489,65 +489,65 @@ " \n", " \n", " 0\n", - " 70\n", - " 10\n", + " 50\n", + " 79\n", " PPrel\n", - " hsa:145957\n", - " hsa:2066\n", + " hsa:6654 hsa:6655\n", + " hsa:3265 hsa:3845 hsa:4893\n", " \n", " \n", " 1\n", - " 8\n", - " 38\n", + " 51\n", + " 50\n", " PPrel\n", " hsa:2885\n", - " hsa:2549\n", + " hsa:6654 hsa:6655\n", " \n", " \n", " 2\n", - " 177\n", - " 55\n", + " 45\n", + " 12\n", " PPrel\n", - " undefined\n", - " hsa:5335 hsa:5336\n", + " hsa:9542\n", + " hsa:2065\n", " \n", " \n", " 3\n", - " 38\n", - " 64\n", + " 79\n", + " 78\n", " PPrel\n", - " hsa:2549\n", - " hsa:110117499 hsa:5290 hsa:5291 hsa:5293 hsa:5...\n", + " hsa:3265 hsa:3845 hsa:4893\n", + " hsa:369 hsa:5894 hsa:673\n", " \n", " \n", " 4\n", - " 177\n", - " 41\n", + " 45\n", + " 178\n", " PPrel\n", + " hsa:9542\n", " undefined\n", - " hsa:867 hsa:868\n", " \n", " \n", "\n", "" ], "text/plain": [ - " Node1 Node2 RelationType Node1_Name \\\n", - "0 70 10 PPrel hsa:145957 \n", - "1 8 38 PPrel hsa:2885 \n", - "2 177 55 PPrel undefined \n", - "3 38 64 PPrel hsa:2549 \n", - "4 177 41 PPrel undefined \n", + " Node1 Node2 RelationType Node1_Name \\\n", + "0 50 79 PPrel hsa:6654 hsa:6655 \n", + "1 51 50 PPrel hsa:2885 \n", + "2 45 12 PPrel hsa:9542 \n", + "3 79 78 PPrel hsa:3265 hsa:3845 hsa:4893 \n", + "4 45 178 PPrel hsa:9542 \n", "\n", - " Node2_Name \n", - "0 hsa:2066 \n", - "1 hsa:2549 \n", - "2 hsa:5335 hsa:5336 \n", - "3 hsa:110117499 hsa:5290 hsa:5291 hsa:5293 hsa:5... \n", - "4 hsa:867 hsa:868 " + " Node2_Name \n", + "0 hsa:3265 hsa:3845 hsa:4893 \n", + "1 hsa:6654 hsa:6655 \n", + "2 hsa:2065 \n", + "3 hsa:369 hsa:5894 hsa:673 \n", + "4 undefined " ] }, - "execution_count": 11, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" } @@ -563,18 +563,916 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "**TODO:**\n", - "- cartesian product for the one to many mapping\n", - "- ID mapping from HSA IDs to Uniprot Entry name?\n", - "- Clean up resulting edge/network dataframe" + "**Get cartesian product of all proteins in each ro - i.e. get all pairs**" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "85\n" + ] + }, + { + "data": { + "text/html": [ + "
\n", + "\n", + "\n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + "
0123456
0hsa:6654hsa:6655NoneNoneNoneNoneNone
1hsa:2885NoneNoneNoneNoneNoneNone
2hsa:9542NoneNoneNoneNoneNoneNone
3hsa:3265hsa:3845hsa:4893NoneNoneNoneNone
4hsa:9542NoneNoneNoneNoneNoneNone
\n", + "
" + ], + "text/plain": [ + " 0 1 2 3 4 5 6\n", + "0 hsa:6654 hsa:6655 None None None None None\n", + "1 hsa:2885 None None None None None None\n", + "2 hsa:9542 None None None None None None\n", + "3 hsa:3265 hsa:3845 hsa:4893 None None None None\n", + "4 hsa:9542 None None None None None None" + ] + }, + "execution_count": 11, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "split_node1_df = relations_df['Node1_Name'].str.split(' ', expand=True)\n", + "print(len(split_node1_df))\n", + "split_node1_df.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "85\n" + ] + }, + { + "data": { + "text/html": [ + "
\n", + "\n", + "\n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + "
0123456
0hsa:3265hsa:3845hsa:4893NoneNoneNoneNone
1hsa:6654hsa:6655NoneNoneNoneNoneNone
2hsa:2065NoneNoneNoneNoneNoneNone
3hsa:369hsa:5894hsa:673NoneNoneNoneNone
4undefinedNoneNoneNoneNoneNoneNone
\n", + "
" + ], + "text/plain": [ + " 0 1 2 3 4 5 6\n", + "0 hsa:3265 hsa:3845 hsa:4893 None None None None\n", + "1 hsa:6654 hsa:6655 None None None None None\n", + "2 hsa:2065 None None None None None None\n", + "3 hsa:369 hsa:5894 hsa:673 None None None None\n", + "4 undefined None None None None None None" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "split_node2_df = relations_df['Node2_Name'].str.split(' ', expand=True)\n", + "print(len(split_node2_df))\n", + "split_node2_df.head()" ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 13, "metadata": {}, "outputs": [], - "source": [] + "source": [ + "def cartesian_product_rows(df1, df2):\n", + " result = []\n", + " for row1, row2 in zip(df1.values, df2.values):\n", + " # remove None vals\n", + " values1 = [x for x in row1 if x is not None]\n", + " values2 = [x for x in row2 if x is not None]\n", + " \n", + " # get the cartesian prod\n", + " for pair in itertools.product(values1, values2):\n", + " result.append(pair)\n", + " \n", + " return pd.DataFrame(result)" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
\n", + "\n", + "\n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + "
Node1Node2
0hsa:6654hsa:3265
1hsa:6654hsa:3845
2hsa:6654hsa:4893
3hsa:6655hsa:3265
4hsa:6655hsa:3845
\n", + "
" + ], + "text/plain": [ + " Node1 Node2\n", + "0 hsa:6654 hsa:3265\n", + "1 hsa:6654 hsa:3845\n", + "2 hsa:6654 hsa:4893\n", + "3 hsa:6655 hsa:3265\n", + "4 hsa:6655 hsa:3845" + ] + }, + "execution_count": 14, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "all_reaction_pairs = cartesian_product_rows(df1=split_node1_df, df2=split_node2_df)\n", + "all_reaction_pairs.columns = ['Node1', 'Node2']\n", + "all_reaction_pairs.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Number of 'undefined' proteins in column 0: 47\n", + "Number of 'undefined' proteins in column 1: 15\n" + ] + } + ], + "source": [ + "print(\"Number of 'undefined' proteins in column 0: \", all_reaction_pairs['Node1'].value_counts()['undefined'])\n", + "print(\"Number of 'undefined' proteins in column 1: \", all_reaction_pairs['Node2'].value_counts()['undefined'])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**ID Mapping using LinkDB + keep only SwissProt reviewed proteins**" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
\n", + "\n", + "\n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + " \n", + "
HSAUniprotlink_category
0hsa:1up:P04217equivalent
1hsa:1up:V9HWD8equivalent
2hsa:10up:A4Z6T7equivalent
3hsa:10up:P11245equivalent
4hsa:100up:A0A0S2Z381equivalent
\n", + "
" + ], + "text/plain": [ + " HSA Uniprot link_category\n", + "0 hsa:1 up:P04217 equivalent\n", + "1 hsa:1 up:V9HWD8 equivalent\n", + "2 hsa:10 up:A4Z6T7 equivalent\n", + "3 hsa:10 up:P11245 equivalent\n", + "4 hsa:100 up:A0A0S2Z381 equivalent" + ] + }, + "execution_count": 16, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "hsa_uniprot_df = pd.read_csv(\"hiv_raw_data/hsa_uniprot_03122025.list\", sep='\\t', header=None)\n", + "hsa_uniprot_df.columns = ['HSA','Uniprot','link_category']\n", + "hsa_uniprot_df.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Node1Node2Node1_Uniprot
0hsa:6654hsa:3265up:Q07889
1hsa:6654hsa:3845up:Q07889
2hsa:6654hsa:4893up:Q07889
3hsa:6655hsa:3265up:Q07890
4hsa:6655hsa:3845up:Q07890
\n", + "
" + ], + "text/plain": [ + " Node1 Node2 Node1_Uniprot\n", + "0 hsa:6654 hsa:3265 up:Q07889\n", + "1 hsa:6654 hsa:3845 up:Q07889\n", + "2 hsa:6654 hsa:4893 up:Q07889\n", + "3 hsa:6655 hsa:3265 up:Q07890\n", + "4 hsa:6655 hsa:3845 up:Q07890" + ] + }, + "execution_count": 17, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# replace Node1 with UniprotID\n", + "all_reaction_pairs = all_reaction_pairs.merge(hsa_uniprot_df[['HSA', 'Uniprot']], left_on='Node1', right_on='HSA', how='left').drop(columns=['HSA'])\n", + "all_reaction_pairs.rename(columns={'Uniprot': 'Node1_Uniprot'}, inplace=True)\n", + "all_reaction_pairs.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Node1Node2Node1_UniprotNode2_Uniprot
0hsa:6654hsa:3265up:Q07889up:P01112
1hsa:6654hsa:3265up:Q07889up:X5D945
2hsa:6654hsa:3845up:Q07889up:I1SRC5
3hsa:6654hsa:3845up:Q07889up:L7RSL8
4hsa:6654hsa:3845up:Q07889up:P01116
\n", + "
" + ], + "text/plain": [ + " Node1 Node2 Node1_Uniprot Node2_Uniprot\n", + "0 hsa:6654 hsa:3265 up:Q07889 up:P01112\n", + "1 hsa:6654 hsa:3265 up:Q07889 up:X5D945\n", + "2 hsa:6654 hsa:3845 up:Q07889 up:I1SRC5\n", + "3 hsa:6654 hsa:3845 up:Q07889 up:L7RSL8\n", + "4 hsa:6654 hsa:3845 up:Q07889 up:P01116" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# replace Node1 with UniprotID\n", + "all_reaction_pairs = all_reaction_pairs.merge(hsa_uniprot_df[['HSA', 'Uniprot']], left_on='Node2', right_on='HSA', how='left').drop(columns=['HSA'])\n", + "all_reaction_pairs.rename(columns={'Uniprot': 'Node2_Uniprot'}, inplace=True)\n", + "all_reaction_pairs.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Node1_UniprotNode2_Uniprot
0up:Q07889up:P01112
1up:Q07889up:X5D945
2up:Q07889up:I1SRC5
3up:Q07889up:L7RSL8
4up:Q07889up:P01116
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" + ], + "text/plain": [ + " Node1_Uniprot Node2_Uniprot\n", + "0 up:Q07889 up:P01112\n", + "1 up:Q07889 up:X5D945\n", + "2 up:Q07889 up:I1SRC5\n", + "3 up:Q07889 up:L7RSL8\n", + "4 up:Q07889 up:P01116" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "all_reaction_pairs_uniprot = all_reaction_pairs.drop(columns=['Node1', 'Node2'])\n", + "all_reaction_pairs_uniprot.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "C:\\Users\\sumed\\AppData\\Local\\Temp\\ipykernel_17476\\578247303.py:2: FutureWarning: DataFrame.applymap has been deprecated. Use DataFrame.map instead.\n", + " all_reaction_pairs_uniprot = all_reaction_pairs_uniprot.applymap(lambda x: x.replace(\"up:\", \"\") if isinstance(x, str) else x)\n" + ] + }, + { + "data": { + "text/html": [ + "
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Node1_UniprotNode2_Uniprot
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" + ], + "text/plain": [ + " Node1_Uniprot Node2_Uniprot\n", + "0 Q07889 P01112\n", + "1 Q07889 X5D945\n", + "2 Q07889 I1SRC5\n", + "3 Q07889 L7RSL8\n", + "4 Q07889 P01116" + ] + }, + "execution_count": 20, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Remove 'up:' from all strings excluding NaN\n", + "all_reaction_pairs_uniprot = all_reaction_pairs_uniprot.applymap(lambda x: x.replace(\"up:\", \"\") if isinstance(x, str) else x)\n", + "all_reaction_pairs_uniprot.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": {}, + "outputs": [], + "source": [ + "def filter_dataframe(df):\n", + " base_url = \"https://www.genome.jp/entry/sp:\"\n", + " # list to keep track of rows to keep\n", + " rows_to_keep = []\n", + " df = df.dropna()\n", + " for index, row in df.iterrows():\n", + " n1_uniprot = row['Node1_Uniprot']\n", + " n2_uniprot = row['Node2_Uniprot']\n", + " url_n1 = f\"{base_url}{n1_uniprot}\"\n", + " response_n1 = requests.get(url_n1)\n", + " url_n2 = f\"{base_url}{n2_uniprot}\"\n", + " response_n2 = requests.get(url_n2)\n", + " if \"No such data was found.\" not in response_n1.text and \"No such data was found.\" not in response_n2.text:\n", + " rows_to_keep.append(index)\n", + " # print(df.loc[index])\n", + " # filter the DataFrame to keep only the desired rows\n", + " filtered_df = df.loc[rows_to_keep].reset_index(drop=True)\n", + " return filtered_df" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Node1_UniprotNode2_Uniprot
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" + ], + "text/plain": [ + " Node1_Uniprot Node2_Uniprot\n", + "0 Q07889 P01112\n", + "1 Q07889 P01116\n", + "2 Q07889 P01111\n", + "3 Q07890 P01112\n", + "4 Q07890 P01116" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "copy = all_reaction_pairs_uniprot.copy()\n", + "all_reaction_pairs_swissprot = filter_dataframe(copy)\n", + "all_reaction_pairs_swissprot.head()" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": {}, + "outputs": [], + "source": [ + "all_reaction_pairs_swissprot.to_csv('erbb_edges_swissprot.tsv',sep='\\t')" + ] } ], "metadata": { From b9be0a2d52f3d913644df6a05844a60fd7c9f8cf Mon Sep 17 00:00:00 2001 From: Sumedha Sanjeev Date: Thu, 13 Mar 2025 11:17:10 -0500 Subject: [PATCH 5/7] remove index from file --- hiv-benchmarking/erbb_edges_swissprot.tsv | 356 +++++++++++----------- hiv-benchmarking/parse_kegg_egfr.ipynb | 11 +- 2 files changed, 187 insertions(+), 180 deletions(-) diff --git a/hiv-benchmarking/erbb_edges_swissprot.tsv b/hiv-benchmarking/erbb_edges_swissprot.tsv index 84ea288..29a0812 100644 --- a/hiv-benchmarking/erbb_edges_swissprot.tsv +++ b/hiv-benchmarking/erbb_edges_swissprot.tsv @@ -1,178 +1,178 @@ - Node1_Uniprot Node2_Uniprot -0 Q07889 P01112 -1 Q07889 P01116 -2 Q07889 P01111 -3 Q07890 P01112 -4 Q07890 P01116 -5 Q07890 P01111 -6 P62993 Q07889 -7 P62993 Q07890 -8 O14511 P21860 -9 P01112 P10398 -10 P01112 P04049 -11 P01112 P15056 -12 P01116 P10398 -13 P01116 P04049 -14 P01116 P15056 -15 P01111 P10398 -16 P01111 P04049 -17 P01111 P15056 -18 P10398 Q02750 -19 P10398 P36507 -20 P04049 Q02750 -21 P04049 P36507 -22 P15056 Q02750 -23 P15056 P36507 -24 O14511 Q15303 -25 Q02750 P28482 -26 Q02750 P27361 -27 P36507 P28482 -28 P36507 P27361 -29 P28482 P01106 -30 P27361 P01106 -31 P56975 Q15303 -32 P28482 P19419 -33 P27361 P19419 -34 Q15303 P42229 -35 Q15303 P51692 -36 Q8WWG1 Q15303 -37 P62993 Q13480 -38 Q13480 P42336 -39 Q13480 P42338 -40 Q13480 O00329 -41 Q13480 P27986 -42 Q13480 O00459 -43 Q13480 Q92569 -44 Q9Y243 P42345 -45 P31749 P42345 -46 P31751 P42345 -47 P42345 P23443 -48 P42345 Q9UBS0 -49 P42345 Q13541 -50 P00533 P98077 -51 P00533 Q6S5L8 -52 P00533 Q92529 -53 P00533 P29353 -54 Q9Y243 Q92934 -55 P31749 Q92934 -56 P31751 Q92934 -57 Q9Y243 P49841 -58 P31749 P49841 -59 P31751 P49841 -60 Q9Y243 P46527 -61 P31749 P46527 -62 P31751 P46527 -63 P00533 P19174 -64 P00533 P16885 -65 Q9Y243 P38936 -66 P31749 P38936 -67 P31751 P38936 -68 P00533 P42229 -69 P00533 P51692 -70 P00533 P46108 -71 P00533 P46109 -72 P19174 Q9UQM7 -73 P19174 Q13554 -74 P19174 Q13557 -75 P19174 Q13555 -76 P16885 Q9UQM7 -77 P16885 Q13554 -78 P16885 Q13557 -79 P16885 Q13555 -80 P00533 P98077 -81 P00533 Q6S5L8 -82 P00533 Q92529 -83 P00533 P29353 -84 P19174 P17252 -85 P19174 P05771 -86 P19174 P05129 -87 P16885 P17252 -88 P16885 P05771 -89 P16885 P05129 -90 P00533 P12931 -91 P42336 Q9Y243 -92 P42336 P31749 -93 P42336 P31751 -94 P42338 Q9Y243 -95 P42338 P31749 -96 P42338 P31751 -97 O00329 Q9Y243 -98 O00329 P31749 -99 O00329 P31751 -100 P27986 Q9Y243 -101 P27986 P31749 -102 P27986 P31751 -103 O00459 Q9Y243 -104 O00459 P31749 -105 O00459 P31751 -106 Q92569 Q9Y243 -107 Q92569 P31749 -108 Q92569 P31751 -109 P00533 P62993 -110 P01133 P00533 -111 P00533 P62993 -112 P01135 P00533 -113 P15514 P00533 -114 P35070 P00533 -115 P21860 P42336 -116 P21860 P42338 -117 P21860 O00329 -118 P21860 P27986 -119 P21860 O00459 -120 P21860 Q92569 -121 P35070 Q15303 -122 Q99075 P00533 -123 Q99075 Q15303 -124 P12931 Q05397 -125 O14944 P00533 -126 P46108 P00519 -127 P46108 P42684 -128 P46109 P00519 -129 P46109 P42684 -130 P16333 O96013 -131 P16333 Q9NQU5 -132 P16333 Q13153 -133 P16333 Q13177 -134 P16333 O75914 -135 P16333 Q9NQU5 -136 P16333 Q9P286 -137 O43639 O96013 -138 O43639 Q9NQU5 -139 O43639 Q13153 -140 O43639 Q13177 -141 O43639 O75914 -142 O43639 Q9NQU5 -143 O43639 Q9P286 -144 O14944 Q15303 -145 O96013 O14733 -146 O96013 P45985 -147 Q9NQU5 O14733 -148 Q9NQU5 P45985 -149 Q13153 O14733 -150 Q13153 P45985 -151 Q13177 O14733 -152 Q13177 P45985 -153 O75914 O14733 -154 O75914 P45985 -155 Q9NQU5 O14733 -156 Q9NQU5 P45985 -157 Q9P286 O14733 -158 Q9P286 P45985 -159 O14733 P45983 -160 O14733 P45984 -161 O14733 P53779 -162 P45985 P45983 -163 P45985 P45984 -164 P45985 P53779 -165 Q02297 P21860 -166 P45983 P05412 -167 P45984 P05412 -168 P53779 P05412 -169 P45983 P19419 -170 P45984 P19419 -171 P53779 P19419 -172 Q02297 Q15303 -173 P98077 P62993 -174 Q6S5L8 P62993 -175 Q92529 P62993 -176 P29353 P62993 +Node1_Uniprot Node2_Uniprot +Q07889 P01112 +Q07889 P01116 +Q07889 P01111 +Q07890 P01112 +Q07890 P01116 +Q07890 P01111 +P62993 Q07889 +P62993 Q07890 +O14511 P21860 +P01112 P10398 +P01112 P04049 +P01112 P15056 +P01116 P10398 +P01116 P04049 +P01116 P15056 +P01111 P10398 +P01111 P04049 +P01111 P15056 +P10398 Q02750 +P10398 P36507 +P04049 Q02750 +P04049 P36507 +P15056 Q02750 +P15056 P36507 +O14511 Q15303 +Q02750 P28482 +Q02750 P27361 +P36507 P28482 +P36507 P27361 +P28482 P01106 +P27361 P01106 +P56975 Q15303 +P28482 P19419 +P27361 P19419 +Q15303 P42229 +Q15303 P51692 +Q8WWG1 Q15303 +P62993 Q13480 +Q13480 P42336 +Q13480 P42338 +Q13480 O00329 +Q13480 P27986 +Q13480 O00459 +Q13480 Q92569 +Q9Y243 P42345 +P31749 P42345 +P31751 P42345 +P42345 P23443 +P42345 Q9UBS0 +P42345 Q13541 +P00533 P98077 +P00533 Q6S5L8 +P00533 Q92529 +P00533 P29353 +Q9Y243 Q92934 +P31749 Q92934 +P31751 Q92934 +Q9Y243 P49841 +P31749 P49841 +P31751 P49841 +Q9Y243 P46527 +P31749 P46527 +P31751 P46527 +P00533 P19174 +P00533 P16885 +Q9Y243 P38936 +P31749 P38936 +P31751 P38936 +P00533 P42229 +P00533 P51692 +P00533 P46108 +P00533 P46109 +P19174 Q9UQM7 +P19174 Q13554 +P19174 Q13557 +P19174 Q13555 +P16885 Q9UQM7 +P16885 Q13554 +P16885 Q13557 +P16885 Q13555 +P00533 P98077 +P00533 Q6S5L8 +P00533 Q92529 +P00533 P29353 +P19174 P17252 +P19174 P05771 +P19174 P05129 +P16885 P17252 +P16885 P05771 +P16885 P05129 +P00533 P12931 +P42336 Q9Y243 +P42336 P31749 +P42336 P31751 +P42338 Q9Y243 +P42338 P31749 +P42338 P31751 +O00329 Q9Y243 +O00329 P31749 +O00329 P31751 +P27986 Q9Y243 +P27986 P31749 +P27986 P31751 +O00459 Q9Y243 +O00459 P31749 +O00459 P31751 +Q92569 Q9Y243 +Q92569 P31749 +Q92569 P31751 +P00533 P62993 +P01133 P00533 +P00533 P62993 +P01135 P00533 +P15514 P00533 +P35070 P00533 +P21860 P42336 +P21860 P42338 +P21860 O00329 +P21860 P27986 +P21860 O00459 +P21860 Q92569 +P35070 Q15303 +Q99075 P00533 +Q99075 Q15303 +P12931 Q05397 +O14944 P00533 +P46108 P00519 +P46108 P42684 +P46109 P00519 +P46109 P42684 +P16333 O96013 +P16333 Q9NQU5 +P16333 Q13153 +P16333 Q13177 +P16333 O75914 +P16333 Q9NQU5 +P16333 Q9P286 +O43639 O96013 +O43639 Q9NQU5 +O43639 Q13153 +O43639 Q13177 +O43639 O75914 +O43639 Q9NQU5 +O43639 Q9P286 +O14944 Q15303 +O96013 O14733 +O96013 P45985 +Q9NQU5 O14733 +Q9NQU5 P45985 +Q13153 O14733 +Q13153 P45985 +Q13177 O14733 +Q13177 P45985 +O75914 O14733 +O75914 P45985 +Q9NQU5 O14733 +Q9NQU5 P45985 +Q9P286 O14733 +Q9P286 P45985 +O14733 P45983 +O14733 P45984 +O14733 P53779 +P45985 P45983 +P45985 P45984 +P45985 P53779 +Q02297 P21860 +P45983 P05412 +P45984 P05412 +P53779 P05412 +P45983 P19419 +P45984 P19419 +P53779 P19419 +Q02297 Q15303 +P98077 P62993 +Q6S5L8 P62993 +Q92529 P62993 +P29353 P62993 diff --git a/hiv-benchmarking/parse_kegg_egfr.ipynb b/hiv-benchmarking/parse_kegg_egfr.ipynb index 9f51e59..846177e 100644 --- a/hiv-benchmarking/parse_kegg_egfr.ipynb +++ b/hiv-benchmarking/parse_kegg_egfr.ipynb @@ -1467,12 +1467,19 @@ }, { "cell_type": "code", - "execution_count": 27, + "execution_count": 28, "metadata": {}, "outputs": [], "source": [ - "all_reaction_pairs_swissprot.to_csv('erbb_edges_swissprot.tsv',sep='\\t')" + "all_reaction_pairs_swissprot.to_csv('erbb_edges_swissprot.tsv',sep='\\t', index=False)" ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { From 483ea0fe73050c838c2cd73edb0e28693bc9ccb8 Mon Sep 17 00:00:00 2001 From: Sumedha Sanjeev Date: Tue, 25 Mar 2025 11:02:14 -0500 Subject: [PATCH 6/7] fix directories + add finished gold standard file --- .../erbb_edges_gold_standard.txt | 237 +++++++ .../hsa04012.xml | 0 .../hsa_uniprot_03122025.list | 0 .../parse_kegg_egfr.ipynb | 618 +++++++++++------- hiv-benchmarking/erbb_edges_swissprot.tsv | 178 ----- 5 files changed, 603 insertions(+), 430 deletions(-) create mode 100644 erbb_gold_standard/erbb_edges_gold_standard.txt rename {hiv-benchmarking/hiv_raw_data => erbb_gold_standard}/hsa04012.xml (100%) rename {hiv-benchmarking/hiv_raw_data => erbb_gold_standard}/hsa_uniprot_03122025.list (100%) rename {hiv-benchmarking => erbb_gold_standard}/parse_kegg_egfr.ipynb (74%) delete mode 100644 hiv-benchmarking/erbb_edges_swissprot.tsv diff --git a/erbb_gold_standard/erbb_edges_gold_standard.txt b/erbb_gold_standard/erbb_edges_gold_standard.txt new file mode 100644 index 0000000..c6bc91d --- /dev/null +++ b/erbb_gold_standard/erbb_edges_gold_standard.txt @@ -0,0 +1,237 @@ +P10398 Q02750 D 1.0 +P10398 P36507 D 1.0 +P04049 Q02750 D 1.0 +P04049 P36507 D 1.0 +P15056 Q02750 D 1.0 +P15056 P36507 D 1.0 +O14511 Q15303 D 1.0 +Q02750 P28482 D 1.0 +Q02750 P27361 D 1.0 +P36507 P28482 D 1.0 +P36507 P27361 D 1.0 +P56975 P04626 D 1.0 +P28482 P01106 D 1.0 +P27361 P01106 D 1.0 +P56975 Q15303 D 1.0 +P28482 P19419 D 1.0 +P27361 P19419 D 1.0 +Q8WWG1 P04626 D 1.0 +Q15303 P42229 D 1.0 +Q15303 P51692 D 1.0 +Q8WWG1 Q15303 D 1.0 +P62993 Q13480 D 1.0 +P04626 P19174 D 1.0 +P04626 P16885 D 1.0 +Q13480 P42336 D 1.0 +Q13480 P42338 D 1.0 +Q13480 O00329 D 1.0 +Q13480 P27986 D 1.0 +Q13480 O00459 D 1.0 +Q13480 Q92569 D 1.0 +P04626 P22681 D 1.0 +P04626 Q13191 D 1.0 +Q9Y243 P42345 D 1.0 +P31749 P42345 D 1.0 +P31751 P42345 D 1.0 +P04626 P42229 D 1.0 +P04626 P51692 D 1.0 +P42345 P23443 D 1.0 +P42345 Q9UBS0 D 1.0 +P04626 P46108 D 1.0 +P04626 P46109 D 1.0 +P42345 Q13541 D 1.0 +P00533 P98077 D 1.0 +P00533 Q6S5L8 D 1.0 +P00533 Q92529 D 1.0 +P00533 P29353 D 1.0 +Q9Y243 Q92934 D 1.0 +P31749 Q92934 D 1.0 +P31751 Q92934 D 1.0 +P04626 P12931 D 1.0 +Q9Y243 P49841 D 1.0 +P31749 P49841 D 1.0 +P31751 P49841 D 1.0 +P04626 P16333 D 1.0 +P04626 O43639 D 1.0 +Q9Y243 P46527 D 1.0 +P31749 P46527 D 1.0 +P31751 P46527 D 1.0 +P00533 P19174 D 1.0 +P00533 P16885 D 1.0 +Q9Y243 P38936 D 1.0 +P31749 P38936 D 1.0 +P31751 P38936 D 1.0 +P00533 P42229 D 1.0 +P00533 P51692 D 1.0 +P00533 P46108 D 1.0 +P00533 P46109 D 1.0 +P19174 Q9UQM7 D 1.0 +P19174 Q13554 D 1.0 +P19174 Q13557 D 1.0 +P19174 Q13555 D 1.0 +P16885 Q9UQM7 D 1.0 +P16885 Q13554 D 1.0 +P16885 Q13557 D 1.0 +P16885 Q13555 D 1.0 +P00533 P98077 D 1.0 +P00533 Q6S5L8 D 1.0 +P00533 Q92529 D 1.0 +P00533 P29353 D 1.0 +P19174 P17252 D 1.0 +P19174 P05771 D 1.0 +P19174 P05129 D 1.0 +P16885 P17252 D 1.0 +P16885 P05771 D 1.0 +P16885 P05129 D 1.0 +P00533 P12931 D 1.0 +P42336 Q9Y243 D 1.0 +P42336 P31749 D 1.0 +P42336 P31751 D 1.0 +P42338 Q9Y243 D 1.0 +P42338 P31749 D 1.0 +P42338 P31751 D 1.0 +O00329 Q9Y243 D 1.0 +O00329 P31749 D 1.0 +O00329 P31751 D 1.0 +P27986 Q9Y243 D 1.0 +P27986 P31749 D 1.0 +P27986 P31751 D 1.0 +O00459 Q9Y243 D 1.0 +O00459 P31749 D 1.0 +O00459 P31751 D 1.0 +Q92569 Q9Y243 D 1.0 +Q92569 P31749 D 1.0 +Q92569 P31751 D 1.0 +P00533 P62993 D 1.0 +P01133 P04626 D 1.0 +P04626 P62993 D 1.0 +P01133 P00533 D 1.0 +P04626 P62993 D 1.0 +P01135 P04626 D 1.0 +P00533 P62993 D 1.0 +P01135 P00533 D 1.0 +P04626 P98077 D 1.0 +P04626 Q6S5L8 D 1.0 +P04626 Q92529 D 1.0 +P04626 P29353 D 1.0 +P15514 P04626 D 1.0 +P04626 P62993 D 1.0 +P15514 P00533 D 1.0 +P04626 P98077 D 1.0 +P04626 Q6S5L8 D 1.0 +P04626 Q92529 D 1.0 +P04626 P29353 D 1.0 +P35070 P04626 D 1.0 +P04626 P62993 D 1.0 +P35070 P00533 D 1.0 +P21860 P42336 D 1.0 +P21860 P42338 D 1.0 +P21860 O00329 D 1.0 +P21860 P27986 D 1.0 +P21860 O00459 D 1.0 +P21860 Q92569 D 1.0 +P35070 P04626 D 1.0 +P04626 P98077 D 1.0 +P04626 Q6S5L8 D 1.0 +P04626 Q92529 D 1.0 +P04626 P29353 D 1.0 +P35070 Q15303 D 1.0 +P04626 P62993 D 1.0 +Q99075 P04626 D 1.0 +P04626 P42336 D 1.0 +P04626 P42338 D 1.0 +P04626 O00329 D 1.0 +P04626 P27986 D 1.0 +P04626 O00459 D 1.0 +P04626 Q92569 D 1.0 +Q99075 P00533 D 1.0 +P04626 P98077 D 1.0 +P04626 Q6S5L8 D 1.0 +P04626 Q92529 D 1.0 +P04626 P29353 D 1.0 +Q99075 P04626 D 1.0 +P04626 P62993 D 1.0 +Q99075 Q15303 D 1.0 +P04626 P42336 D 1.0 +P04626 P42338 D 1.0 +P04626 O00329 D 1.0 +P04626 P27986 D 1.0 +P04626 O00459 D 1.0 +P04626 Q92569 D 1.0 +O14944 P04626 D 1.0 +P12931 Q05397 D 1.0 +O14944 P00533 D 1.0 +P46108 P00519 D 1.0 +P46108 P42684 D 1.0 +P46109 P00519 D 1.0 +P46109 P42684 D 1.0 +O14944 P04626 D 1.0 +P16333 O96013 D 1.0 +P16333 Q9NQU5 D 1.0 +P16333 Q13153 D 1.0 +P16333 Q13177 D 1.0 +P16333 O75914 D 1.0 +P16333 Q9NQU5 D 1.0 +P16333 Q9P286 D 1.0 +O43639 O96013 D 1.0 +O43639 Q9NQU5 D 1.0 +O43639 Q13153 D 1.0 +O43639 Q13177 D 1.0 +O43639 O75914 D 1.0 +O43639 Q9NQU5 D 1.0 +O43639 Q9P286 D 1.0 +O14944 Q15303 D 1.0 +O96013 O14733 D 1.0 +O96013 P45985 D 1.0 +Q9NQU5 O14733 D 1.0 +Q9NQU5 P45985 D 1.0 +Q13153 O14733 D 1.0 +Q13153 P45985 D 1.0 +Q13177 O14733 D 1.0 +Q13177 P45985 D 1.0 +O75914 O14733 D 1.0 +O75914 P45985 D 1.0 +Q9NQU5 O14733 D 1.0 +Q9NQU5 P45985 D 1.0 +Q9P286 O14733 D 1.0 +Q9P286 P45985 D 1.0 +Q02297 P04626 D 1.0 +O14733 P45983 D 1.0 +O14733 P45984 D 1.0 +O14733 P53779 D 1.0 +P45985 P45983 D 1.0 +P45985 P45984 D 1.0 +P45985 P53779 D 1.0 +Q02297 P21860 D 1.0 +P45983 P05412 D 1.0 +P45984 P05412 D 1.0 +P53779 P05412 D 1.0 +Q02297 P04626 D 1.0 +P98077 P62993 D 1.0 +Q6S5L8 P62993 D 1.0 +Q92529 P62993 D 1.0 +P29353 P62993 D 1.0 +Q02297 Q15303 D 1.0 +P62993 Q07889 D 1.0 +P62993 Q07890 D 1.0 +O14511 P04626 D 1.0 +Q07889 P01112 D 1.0 +Q07889 P01116 D 1.0 +Q07889 P01111 D 1.0 +Q07890 P01112 D 1.0 +Q07890 P01116 D 1.0 +Q07890 P01111 D 1.0 +O14511 P21860 D 1.0 +P45983 P19419 D 1.0 +P45984 P19419 D 1.0 +P53779 P19419 D 1.0 +P01112 P10398 D 1.0 +P01112 P04049 D 1.0 +P01112 P15056 D 1.0 +P01116 P10398 D 1.0 +P01116 P04049 D 1.0 +P01116 P15056 D 1.0 +P01111 P10398 D 1.0 +P01111 P04049 D 1.0 +P01111 P15056 D 1.0 +O14511 P04626 D 1.0 diff --git a/hiv-benchmarking/hiv_raw_data/hsa04012.xml b/erbb_gold_standard/hsa04012.xml similarity index 100% rename from hiv-benchmarking/hiv_raw_data/hsa04012.xml rename to erbb_gold_standard/hsa04012.xml diff --git a/hiv-benchmarking/hiv_raw_data/hsa_uniprot_03122025.list b/erbb_gold_standard/hsa_uniprot_03122025.list similarity index 100% rename from hiv-benchmarking/hiv_raw_data/hsa_uniprot_03122025.list rename to erbb_gold_standard/hsa_uniprot_03122025.list diff --git a/hiv-benchmarking/parse_kegg_egfr.ipynb b/erbb_gold_standard/parse_kegg_egfr.ipynb similarity index 74% rename from hiv-benchmarking/parse_kegg_egfr.ipynb rename to erbb_gold_standard/parse_kegg_egfr.ipynb index 846177e..92c69de 100644 --- a/hiv-benchmarking/parse_kegg_egfr.ipynb +++ b/erbb_gold_standard/parse_kegg_egfr.ipynb @@ -142,32 +142,32 @@ " \n", " \n", " 0\n", - " 50\n", - " 79\n", + " 78\n", + " 77\n", " PPrel\n", " \n", " \n", " 1\n", - " 51\n", - " 50\n", + " 45\n", + " 10\n", " PPrel\n", " \n", " \n", " 2\n", - " 45\n", - " 12\n", + " 77\n", + " 76\n", " PPrel\n", " \n", " \n", " 3\n", - " 79\n", - " 78\n", + " 44\n", + " 178\n", " PPrel\n", " \n", " \n", " 4\n", - " 45\n", - " 178\n", + " 76\n", + " 71\n", " PPrel\n", " \n", " \n", @@ -176,11 +176,11 @@ ], "text/plain": [ " Node1 Node2 RelationType\n", - "0 50 79 PPrel\n", - "1 51 50 PPrel\n", - "2 45 12 PPrel\n", - "3 79 78 PPrel\n", - "4 45 178 PPrel" + "0 78 77 PPrel\n", + "1 45 10 PPrel\n", + "2 77 76 PPrel\n", + "3 44 178 PPrel\n", + "4 76 71 PPrel" ] }, "execution_count": 5, @@ -395,50 +395,50 @@ " \n", " \n", " 0\n", - " 50\n", - " 79\n", + " 78\n", + " 77\n", " PPrel\n", - " hsa:6654 hsa:6655\n", + " hsa:369 hsa:5894 hsa:673\n", " \n", " \n", " 1\n", - " 51\n", - " 50\n", + " 45\n", + " 10\n", " PPrel\n", - " hsa:2885\n", + " hsa:9542\n", " \n", " \n", " 2\n", - " 45\n", - " 12\n", + " 77\n", + " 76\n", " PPrel\n", - " hsa:9542\n", + " hsa:5604 hsa:5605\n", " \n", " \n", " 3\n", - " 79\n", - " 78\n", + " 44\n", + " 178\n", " PPrel\n", - " hsa:3265 hsa:3845 hsa:4893\n", + " hsa:10718\n", " \n", " \n", " 4\n", - " 45\n", - " 178\n", + " 76\n", + " 71\n", " PPrel\n", - " hsa:9542\n", + " hsa:5594 hsa:5595\n", " \n", " \n", "\n", "" ], "text/plain": [ - " Node1 Node2 RelationType Node1_Name\n", - "0 50 79 PPrel hsa:6654 hsa:6655\n", - "1 51 50 PPrel hsa:2885\n", - "2 45 12 PPrel hsa:9542\n", - "3 79 78 PPrel hsa:3265 hsa:3845 hsa:4893\n", - "4 45 178 PPrel hsa:9542" + " Node1 Node2 RelationType Node1_Name\n", + "0 78 77 PPrel hsa:369 hsa:5894 hsa:673\n", + "1 45 10 PPrel hsa:9542\n", + "2 77 76 PPrel hsa:5604 hsa:5605\n", + "3 44 178 PPrel hsa:10718\n", + "4 76 71 PPrel hsa:5594 hsa:5595" ] }, "execution_count": 9, @@ -489,62 +489,55 @@ " \n", " \n", " 0\n", - " 50\n", - " 79\n", + " 78\n", + " 77\n", " PPrel\n", - " hsa:6654 hsa:6655\n", - " hsa:3265 hsa:3845 hsa:4893\n", + " hsa:369 hsa:5894 hsa:673\n", + " hsa:5604 hsa:5605\n", " \n", " \n", " 1\n", - " 51\n", - " 50\n", + " 45\n", + " 10\n", " PPrel\n", - " hsa:2885\n", - " hsa:6654 hsa:6655\n", + " hsa:9542\n", + " hsa:2066\n", " \n", " \n", " 2\n", - " 45\n", - " 12\n", + " 77\n", + " 76\n", " PPrel\n", - " hsa:9542\n", - " hsa:2065\n", + " hsa:5604 hsa:5605\n", + " hsa:5594 hsa:5595\n", " \n", " \n", " 3\n", - " 79\n", - " 78\n", + " 44\n", + " 178\n", " PPrel\n", - " hsa:3265 hsa:3845 hsa:4893\n", - " hsa:369 hsa:5894 hsa:673\n", + " hsa:10718\n", + " undefined\n", " \n", " \n", " 4\n", - " 45\n", - " 178\n", + " 76\n", + " 71\n", " PPrel\n", - " hsa:9542\n", - " undefined\n", + " hsa:5594 hsa:5595\n", + " hsa:4609\n", " \n", " \n", "\n", "" ], "text/plain": [ - " Node1 Node2 RelationType Node1_Name \\\n", - "0 50 79 PPrel hsa:6654 hsa:6655 \n", - "1 51 50 PPrel hsa:2885 \n", - "2 45 12 PPrel hsa:9542 \n", - "3 79 78 PPrel hsa:3265 hsa:3845 hsa:4893 \n", - "4 45 178 PPrel hsa:9542 \n", - "\n", - " Node2_Name \n", - "0 hsa:3265 hsa:3845 hsa:4893 \n", - "1 hsa:6654 hsa:6655 \n", - "2 hsa:2065 \n", - "3 hsa:369 hsa:5894 hsa:673 \n", - "4 undefined " + " Node1 Node2 RelationType Node1_Name Node2_Name\n", + "0 78 77 PPrel hsa:369 hsa:5894 hsa:673 hsa:5604 hsa:5605\n", + "1 45 10 PPrel hsa:9542 hsa:2066\n", + "2 77 76 PPrel hsa:5604 hsa:5605 hsa:5594 hsa:5595\n", + "3 44 178 PPrel hsa:10718 undefined\n", + "4 76 71 PPrel hsa:5594 hsa:5595 hsa:4609" ] }, "execution_count": 10, @@ -563,13 +556,29 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "**Get cartesian product of all proteins in each ro - i.e. get all pairs**" + "**Replace all `undefined` with ErbB-2 ID**" ] }, { "cell_type": "code", "execution_count": 11, "metadata": {}, + "outputs": [], + "source": [ + "relations_df = relations_df.replace('undefined', 'hsa:2064', regex=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Get cartesian product of all proteins in each ro - i.e. get all pairs**" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, "outputs": [ { "name": "stdout", @@ -611,9 +620,9 @@ " \n", " \n", " 0\n", - " hsa:6654\n", - " hsa:6655\n", - " None\n", + " hsa:369\n", + " hsa:5894\n", + " hsa:673\n", " None\n", " None\n", " None\n", @@ -621,7 +630,7 @@ " \n", " \n", " 1\n", - " hsa:2885\n", + " hsa:9542\n", " None\n", " None\n", " None\n", @@ -631,8 +640,8 @@ " \n", " \n", " 2\n", - " hsa:9542\n", - " None\n", + " hsa:5604\n", + " hsa:5605\n", " None\n", " None\n", " None\n", @@ -641,9 +650,9 @@ " \n", " \n", " 3\n", - " hsa:3265\n", - " hsa:3845\n", - " hsa:4893\n", + " hsa:10718\n", + " None\n", + " None\n", " None\n", " None\n", " None\n", @@ -651,8 +660,8 @@ " \n", " \n", " 4\n", - " hsa:9542\n", - " None\n", + " hsa:5594\n", + " hsa:5595\n", " None\n", " None\n", " None\n", @@ -664,15 +673,15 @@ "" ], "text/plain": [ - " 0 1 2 3 4 5 6\n", - "0 hsa:6654 hsa:6655 None None None None None\n", - "1 hsa:2885 None None None None None None\n", - "2 hsa:9542 None None None None None None\n", - "3 hsa:3265 hsa:3845 hsa:4893 None None None None\n", - "4 hsa:9542 None None None None None None" + " 0 1 2 3 4 5 6\n", + "0 hsa:369 hsa:5894 hsa:673 None None None None\n", + "1 hsa:9542 None None None None None None\n", + "2 hsa:5604 hsa:5605 None None None None None\n", + "3 hsa:10718 None None None None None None\n", + "4 hsa:5594 hsa:5595 None None None None None" ] }, - "execution_count": 11, + "execution_count": 16, "metadata": {}, "output_type": "execute_result" } @@ -685,7 +694,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 17, "metadata": {}, "outputs": [ { @@ -728,9 +737,9 @@ " \n", " \n", " 0\n", - " hsa:3265\n", - " hsa:3845\n", - " hsa:4893\n", + " hsa:5604\n", + " hsa:5605\n", + " None\n", " None\n", " None\n", " None\n", @@ -738,8 +747,8 @@ " \n", " \n", " 1\n", - " hsa:6654\n", - " hsa:6655\n", + " hsa:2066\n", + " None\n", " None\n", " None\n", " None\n", @@ -748,8 +757,8 @@ " \n", " \n", " 2\n", - " hsa:2065\n", - " None\n", + " hsa:5594\n", + " hsa:5595\n", " None\n", " None\n", " None\n", @@ -758,9 +767,9 @@ " \n", " \n", " 3\n", - " hsa:369\n", - " hsa:5894\n", - " hsa:673\n", + " hsa:2064\n", + " None\n", + " None\n", " None\n", " None\n", " None\n", @@ -768,7 +777,7 @@ " \n", " \n", " 4\n", - " undefined\n", + " hsa:4609\n", " None\n", " None\n", " None\n", @@ -781,15 +790,15 @@ "" ], "text/plain": [ - " 0 1 2 3 4 5 6\n", - "0 hsa:3265 hsa:3845 hsa:4893 None None None None\n", - "1 hsa:6654 hsa:6655 None None None None None\n", - "2 hsa:2065 None None None None None None\n", - "3 hsa:369 hsa:5894 hsa:673 None None None None\n", - "4 undefined None None None None None None" + " 0 1 2 3 4 5 6\n", + "0 hsa:5604 hsa:5605 None None None None None\n", + "1 hsa:2066 None None None None None None\n", + "2 hsa:5594 hsa:5595 None None None None None\n", + "3 hsa:2064 None None None None None None\n", + "4 hsa:4609 None None None None None None" ] }, - "execution_count": 12, + "execution_count": 17, "metadata": {}, "output_type": "execute_result" } @@ -802,7 +811,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 18, "metadata": {}, "outputs": [], "source": [ @@ -822,7 +831,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": 19, "metadata": {}, "outputs": [ { @@ -853,28 +862,28 @@ " \n", " \n", " 0\n", - " hsa:6654\n", - " hsa:3265\n", + " hsa:369\n", + " hsa:5604\n", " \n", " \n", " 1\n", - " hsa:6654\n", - " hsa:3845\n", + " hsa:369\n", + " hsa:5605\n", " \n", " \n", " 2\n", - " hsa:6654\n", - " hsa:4893\n", + " hsa:5894\n", + " hsa:5604\n", " \n", " \n", " 3\n", - " hsa:6655\n", - " hsa:3265\n", + " hsa:5894\n", + " hsa:5605\n", " \n", " \n", " 4\n", - " hsa:6655\n", - " hsa:3845\n", + " hsa:673\n", + " hsa:5604\n", " \n", " \n", "\n", @@ -882,14 +891,14 @@ ], "text/plain": [ " Node1 Node2\n", - "0 hsa:6654 hsa:3265\n", - "1 hsa:6654 hsa:3845\n", - "2 hsa:6654 hsa:4893\n", - "3 hsa:6655 hsa:3265\n", - "4 hsa:6655 hsa:3845" + "0 hsa:369 hsa:5604\n", + "1 hsa:369 hsa:5605\n", + "2 hsa:5894 hsa:5604\n", + "3 hsa:5894 hsa:5605\n", + "4 hsa:673 hsa:5604" ] }, - "execution_count": 14, + "execution_count": 19, "metadata": {}, "output_type": "execute_result" } @@ -900,25 +909,6 @@ "all_reaction_pairs.head()" ] }, - { - "cell_type": "code", - "execution_count": 15, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Number of 'undefined' proteins in column 0: 47\n", - "Number of 'undefined' proteins in column 1: 15\n" - ] - } - ], - "source": [ - "print(\"Number of 'undefined' proteins in column 0: \", all_reaction_pairs['Node1'].value_counts()['undefined'])\n", - "print(\"Number of 'undefined' proteins in column 1: \", all_reaction_pairs['Node2'].value_counts()['undefined'])" - ] - }, { "cell_type": "markdown", "metadata": {}, @@ -928,7 +918,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": 21, "metadata": {}, "outputs": [ { @@ -1001,7 +991,7 @@ "4 hsa:100 up:A0A0S2Z381 equivalent" ] }, - "execution_count": 16, + "execution_count": 21, "metadata": {}, "output_type": "execute_result" } @@ -1014,7 +1004,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 22, "metadata": {}, "outputs": [ { @@ -1046,48 +1036,48 @@ " \n", " \n", " 0\n", - " hsa:6654\n", - " hsa:3265\n", - " up:Q07889\n", + " hsa:369\n", + " hsa:5604\n", + " up:A0A024R178\n", " \n", " \n", " 1\n", - " hsa:6654\n", - " hsa:3845\n", - " up:Q07889\n", + " hsa:369\n", + " hsa:5604\n", + " up:P10398\n", " \n", " \n", " 2\n", - " hsa:6654\n", - " hsa:4893\n", - " up:Q07889\n", + " hsa:369\n", + " hsa:5605\n", + " up:A0A024R178\n", " \n", " \n", " 3\n", - " hsa:6655\n", - " hsa:3265\n", - " up:Q07890\n", + " hsa:369\n", + " hsa:5605\n", + " up:P10398\n", " \n", " \n", " 4\n", - " hsa:6655\n", - " hsa:3845\n", - " up:Q07890\n", + " hsa:5894\n", + " hsa:5604\n", + " up:L7RRS6\n", " \n", " \n", "\n", "" ], "text/plain": [ - " Node1 Node2 Node1_Uniprot\n", - "0 hsa:6654 hsa:3265 up:Q07889\n", - "1 hsa:6654 hsa:3845 up:Q07889\n", - "2 hsa:6654 hsa:4893 up:Q07889\n", - "3 hsa:6655 hsa:3265 up:Q07890\n", - "4 hsa:6655 hsa:3845 up:Q07890" + " Node1 Node2 Node1_Uniprot\n", + "0 hsa:369 hsa:5604 up:A0A024R178\n", + "1 hsa:369 hsa:5604 up:P10398\n", + "2 hsa:369 hsa:5605 up:A0A024R178\n", + "3 hsa:369 hsa:5605 up:P10398\n", + "4 hsa:5894 hsa:5604 up:L7RRS6" ] }, - "execution_count": 17, + "execution_count": 22, "metadata": {}, "output_type": "execute_result" } @@ -1101,7 +1091,7 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": 23, "metadata": {}, "outputs": [ { @@ -1134,53 +1124,53 @@ " \n", " \n", " 0\n", - " hsa:6654\n", - " hsa:3265\n", - " up:Q07889\n", - " up:P01112\n", + " hsa:369\n", + " hsa:5604\n", + " up:A0A024R178\n", + " up:A4QPA9\n", " \n", " \n", " 1\n", - " hsa:6654\n", - " hsa:3265\n", - " up:Q07889\n", - " up:X5D945\n", + " hsa:369\n", + " hsa:5604\n", + " up:A0A024R178\n", + " up:Q02750\n", " \n", " \n", " 2\n", - " hsa:6654\n", - " hsa:3845\n", - " up:Q07889\n", - " up:I1SRC5\n", + " hsa:369\n", + " hsa:5604\n", + " up:P10398\n", + " up:A4QPA9\n", " \n", " \n", " 3\n", - " hsa:6654\n", - " hsa:3845\n", - " up:Q07889\n", - " up:L7RSL8\n", + " hsa:369\n", + " hsa:5604\n", + " up:P10398\n", + " up:Q02750\n", " \n", " \n", " 4\n", - " hsa:6654\n", - " hsa:3845\n", - " up:Q07889\n", - " up:P01116\n", + " hsa:369\n", + " hsa:5605\n", + " up:A0A024R178\n", + " up:P36507\n", " \n", " \n", "\n", "" ], "text/plain": [ - " Node1 Node2 Node1_Uniprot Node2_Uniprot\n", - "0 hsa:6654 hsa:3265 up:Q07889 up:P01112\n", - "1 hsa:6654 hsa:3265 up:Q07889 up:X5D945\n", - "2 hsa:6654 hsa:3845 up:Q07889 up:I1SRC5\n", - "3 hsa:6654 hsa:3845 up:Q07889 up:L7RSL8\n", - "4 hsa:6654 hsa:3845 up:Q07889 up:P01116" + " Node1 Node2 Node1_Uniprot Node2_Uniprot\n", + "0 hsa:369 hsa:5604 up:A0A024R178 up:A4QPA9\n", + "1 hsa:369 hsa:5604 up:A0A024R178 up:Q02750\n", + "2 hsa:369 hsa:5604 up:P10398 up:A4QPA9\n", + "3 hsa:369 hsa:5604 up:P10398 up:Q02750\n", + "4 hsa:369 hsa:5605 up:A0A024R178 up:P36507" ] }, - "execution_count": 18, + "execution_count": 23, "metadata": {}, "output_type": "execute_result" } @@ -1194,7 +1184,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 24, "metadata": {}, "outputs": [ { @@ -1225,43 +1215,43 @@ " \n", " \n", " 0\n", - " up:Q07889\n", - " up:P01112\n", + " up:A0A024R178\n", + " up:A4QPA9\n", " \n", " \n", " 1\n", - " up:Q07889\n", - " up:X5D945\n", + " up:A0A024R178\n", + " up:Q02750\n", " \n", " \n", " 2\n", - " up:Q07889\n", - " up:I1SRC5\n", + " up:P10398\n", + " up:A4QPA9\n", " \n", " \n", " 3\n", - " up:Q07889\n", - " up:L7RSL8\n", + " up:P10398\n", + " up:Q02750\n", " \n", " \n", " 4\n", - " up:Q07889\n", - " up:P01116\n", + " up:A0A024R178\n", + " up:P36507\n", " \n", " \n", "\n", "" ], "text/plain": [ - " Node1_Uniprot Node2_Uniprot\n", - "0 up:Q07889 up:P01112\n", - "1 up:Q07889 up:X5D945\n", - "2 up:Q07889 up:I1SRC5\n", - "3 up:Q07889 up:L7RSL8\n", - "4 up:Q07889 up:P01116" + " Node1_Uniprot Node2_Uniprot\n", + "0 up:A0A024R178 up:A4QPA9\n", + "1 up:A0A024R178 up:Q02750\n", + "2 up:P10398 up:A4QPA9\n", + "3 up:P10398 up:Q02750\n", + "4 up:A0A024R178 up:P36507" ] }, - "execution_count": 19, + "execution_count": 24, "metadata": {}, "output_type": "execute_result" } @@ -1273,14 +1263,14 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 25, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "C:\\Users\\sumed\\AppData\\Local\\Temp\\ipykernel_17476\\578247303.py:2: FutureWarning: DataFrame.applymap has been deprecated. Use DataFrame.map instead.\n", + "C:\\Users\\sumed\\AppData\\Local\\Temp\\ipykernel_21620\\578247303.py:2: FutureWarning: DataFrame.applymap has been deprecated. Use DataFrame.map instead.\n", " all_reaction_pairs_uniprot = all_reaction_pairs_uniprot.applymap(lambda x: x.replace(\"up:\", \"\") if isinstance(x, str) else x)\n" ] }, @@ -1312,28 +1302,28 @@ " \n", " \n", " 0\n", - " Q07889\n", - " P01112\n", + " A0A024R178\n", + " A4QPA9\n", " \n", " \n", " 1\n", - " Q07889\n", - " X5D945\n", + " A0A024R178\n", + " Q02750\n", " \n", " \n", " 2\n", - " Q07889\n", - " I1SRC5\n", + " P10398\n", + " A4QPA9\n", " \n", " \n", " 3\n", - " Q07889\n", - " L7RSL8\n", + " P10398\n", + " Q02750\n", " \n", " \n", " 4\n", - " Q07889\n", - " P01116\n", + " A0A024R178\n", + " P36507\n", " \n", " \n", "\n", @@ -1341,14 +1331,14 @@ ], "text/plain": [ " Node1_Uniprot Node2_Uniprot\n", - "0 Q07889 P01112\n", - "1 Q07889 X5D945\n", - "2 Q07889 I1SRC5\n", - "3 Q07889 L7RSL8\n", - "4 Q07889 P01116" + "0 A0A024R178 A4QPA9\n", + "1 A0A024R178 Q02750\n", + "2 P10398 A4QPA9\n", + "3 P10398 Q02750\n", + "4 A0A024R178 P36507" ] }, - "execution_count": 20, + "execution_count": 25, "metadata": {}, "output_type": "execute_result" } @@ -1361,7 +1351,7 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": 26, "metadata": {}, "outputs": [], "source": [ @@ -1387,7 +1377,7 @@ }, { "cell_type": "code", - "execution_count": 26, + "execution_count": 27, "metadata": {}, "outputs": [ { @@ -1418,28 +1408,28 @@ " \n", " \n", " 0\n", - " Q07889\n", - " P01112\n", + " P10398\n", + " Q02750\n", " \n", " \n", " 1\n", - " Q07889\n", - " P01116\n", + " P10398\n", + " P36507\n", " \n", " \n", " 2\n", - " Q07889\n", - " P01111\n", + " P04049\n", + " Q02750\n", " \n", " \n", " 3\n", - " Q07890\n", - " P01112\n", + " P04049\n", + " P36507\n", " \n", " \n", " 4\n", - " Q07890\n", - " P01116\n", + " P15056\n", + " Q02750\n", " \n", " \n", "\n", @@ -1447,14 +1437,14 @@ ], "text/plain": [ " Node1_Uniprot Node2_Uniprot\n", - "0 Q07889 P01112\n", - "1 Q07889 P01116\n", - "2 Q07889 P01111\n", - "3 Q07890 P01112\n", - "4 Q07890 P01116" + "0 P10398 Q02750\n", + "1 P10398 P36507\n", + "2 P04049 Q02750\n", + "3 P04049 P36507\n", + "4 P15056 Q02750" ] }, - "execution_count": 26, + "execution_count": 27, "metadata": {}, "output_type": "execute_result" } @@ -1465,13 +1455,137 @@ "all_reaction_pairs_swissprot.head()" ] }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Add directionality and edge weights**" + ] + }, { "cell_type": "code", "execution_count": 28, "metadata": {}, "outputs": [], "source": [ - "all_reaction_pairs_swissprot.to_csv('erbb_edges_swissprot.tsv',sep='\\t', index=False)" + "directionality = 'D'\n", + "edge_weight = 1.0" + ] + }, + { + "cell_type": "code", + "execution_count": 29, + "metadata": {}, + "outputs": [], + "source": [ + "all_reaction_pairs_swissprot['Directionality'] = directionality\n", + "all_reaction_pairs_swissprot['Prize'] = edge_weight" + ] + }, + { + "cell_type": "code", + "execution_count": 30, + "metadata": {}, + "outputs": [ + { + "data": { + "text/html": [ + "
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Node1_UniprotNode2_UniprotDirectionalityPrize
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1P10398P36507D1.0
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" + ], + "text/plain": [ + " Node1_Uniprot Node2_Uniprot Directionality Prize\n", + "0 P10398 Q02750 D 1.0\n", + "1 P10398 P36507 D 1.0\n", + "2 P04049 Q02750 D 1.0\n", + "3 P04049 P36507 D 1.0\n", + "4 P15056 Q02750 D 1.0" + ] + }, + "execution_count": 30, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "all_reaction_pairs_swissprot.head()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "**Save file**" + ] + }, + { + "cell_type": "code", + "execution_count": 32, + "metadata": {}, + "outputs": [], + "source": [ + "all_reaction_pairs_swissprot.to_csv('erbb_edges_gold_standard.txt',sep='\\t',header=None, index=False)" ] }, { diff --git a/hiv-benchmarking/erbb_edges_swissprot.tsv b/hiv-benchmarking/erbb_edges_swissprot.tsv deleted file mode 100644 index 29a0812..0000000 --- a/hiv-benchmarking/erbb_edges_swissprot.tsv +++ /dev/null @@ -1,178 +0,0 @@ -Node1_Uniprot Node2_Uniprot -Q07889 P01112 -Q07889 P01116 -Q07889 P01111 -Q07890 P01112 -Q07890 P01116 -Q07890 P01111 -P62993 Q07889 -P62993 Q07890 -O14511 P21860 -P01112 P10398 -P01112 P04049 -P01112 P15056 -P01116 P10398 -P01116 P04049 -P01116 P15056 -P01111 P10398 -P01111 P04049 -P01111 P15056 -P10398 Q02750 -P10398 P36507 -P04049 Q02750 -P04049 P36507 -P15056 Q02750 -P15056 P36507 -O14511 Q15303 -Q02750 P28482 -Q02750 P27361 -P36507 P28482 -P36507 P27361 -P28482 P01106 -P27361 P01106 -P56975 Q15303 -P28482 P19419 -P27361 P19419 -Q15303 P42229 -Q15303 P51692 -Q8WWG1 Q15303 -P62993 Q13480 -Q13480 P42336 -Q13480 P42338 -Q13480 O00329 -Q13480 P27986 -Q13480 O00459 -Q13480 Q92569 -Q9Y243 P42345 -P31749 P42345 -P31751 P42345 -P42345 P23443 -P42345 Q9UBS0 -P42345 Q13541 -P00533 P98077 -P00533 Q6S5L8 -P00533 Q92529 -P00533 P29353 -Q9Y243 Q92934 -P31749 Q92934 -P31751 Q92934 -Q9Y243 P49841 -P31749 P49841 -P31751 P49841 -Q9Y243 P46527 -P31749 P46527 -P31751 P46527 -P00533 P19174 -P00533 P16885 -Q9Y243 P38936 -P31749 P38936 -P31751 P38936 -P00533 P42229 -P00533 P51692 -P00533 P46108 -P00533 P46109 -P19174 Q9UQM7 -P19174 Q13554 -P19174 Q13557 -P19174 Q13555 -P16885 Q9UQM7 -P16885 Q13554 -P16885 Q13557 -P16885 Q13555 -P00533 P98077 -P00533 Q6S5L8 -P00533 Q92529 -P00533 P29353 -P19174 P17252 -P19174 P05771 -P19174 P05129 -P16885 P17252 -P16885 P05771 -P16885 P05129 -P00533 P12931 -P42336 Q9Y243 -P42336 P31749 -P42336 P31751 -P42338 Q9Y243 -P42338 P31749 -P42338 P31751 -O00329 Q9Y243 -O00329 P31749 -O00329 P31751 -P27986 Q9Y243 -P27986 P31749 -P27986 P31751 -O00459 Q9Y243 -O00459 P31749 -O00459 P31751 -Q92569 Q9Y243 -Q92569 P31749 -Q92569 P31751 -P00533 P62993 -P01133 P00533 -P00533 P62993 -P01135 P00533 -P15514 P00533 -P35070 P00533 -P21860 P42336 -P21860 P42338 -P21860 O00329 -P21860 P27986 -P21860 O00459 -P21860 Q92569 -P35070 Q15303 -Q99075 P00533 -Q99075 Q15303 -P12931 Q05397 -O14944 P00533 -P46108 P00519 -P46108 P42684 -P46109 P00519 -P46109 P42684 -P16333 O96013 -P16333 Q9NQU5 -P16333 Q13153 -P16333 Q13177 -P16333 O75914 -P16333 Q9NQU5 -P16333 Q9P286 -O43639 O96013 -O43639 Q9NQU5 -O43639 Q13153 -O43639 Q13177 -O43639 O75914 -O43639 Q9NQU5 -O43639 Q9P286 -O14944 Q15303 -O96013 O14733 -O96013 P45985 -Q9NQU5 O14733 -Q9NQU5 P45985 -Q13153 O14733 -Q13153 P45985 -Q13177 O14733 -Q13177 P45985 -O75914 O14733 -O75914 P45985 -Q9NQU5 O14733 -Q9NQU5 P45985 -Q9P286 O14733 -Q9P286 P45985 -O14733 P45983 -O14733 P45984 -O14733 P53779 -P45985 P45983 -P45985 P45984 -P45985 P53779 -Q02297 P21860 -P45983 P05412 -P45984 P05412 -P53779 P05412 -P45983 P19419 -P45984 P19419 -P53779 P19419 -Q02297 Q15303 -P98077 P62993 -Q6S5L8 P62993 -Q92529 P62993 -P29353 P62993 From a80683880a3dc8275ebb6efec16758426bb0f01e Mon Sep 17 00:00:00 2001 From: Sumedha Sanjeev Date: Tue, 25 Mar 2025 11:12:52 -0500 Subject: [PATCH 7/7] fix col order --- .../erbb_edges_gold_standard.txt | 474 +++++++++--------- erbb_gold_standard/parse_kegg_egfr.ipynb | 17 +- 2 files changed, 242 insertions(+), 249 deletions(-) diff --git a/erbb_gold_standard/erbb_edges_gold_standard.txt b/erbb_gold_standard/erbb_edges_gold_standard.txt index c6bc91d..efa52cf 100644 --- a/erbb_gold_standard/erbb_edges_gold_standard.txt +++ b/erbb_gold_standard/erbb_edges_gold_standard.txt @@ -1,237 +1,237 @@ -P10398 Q02750 D 1.0 -P10398 P36507 D 1.0 -P04049 Q02750 D 1.0 -P04049 P36507 D 1.0 -P15056 Q02750 D 1.0 -P15056 P36507 D 1.0 -O14511 Q15303 D 1.0 -Q02750 P28482 D 1.0 -Q02750 P27361 D 1.0 -P36507 P28482 D 1.0 -P36507 P27361 D 1.0 -P56975 P04626 D 1.0 -P28482 P01106 D 1.0 -P27361 P01106 D 1.0 -P56975 Q15303 D 1.0 -P28482 P19419 D 1.0 -P27361 P19419 D 1.0 -Q8WWG1 P04626 D 1.0 -Q15303 P42229 D 1.0 -Q15303 P51692 D 1.0 -Q8WWG1 Q15303 D 1.0 -P62993 Q13480 D 1.0 -P04626 P19174 D 1.0 -P04626 P16885 D 1.0 -Q13480 P42336 D 1.0 -Q13480 P42338 D 1.0 -Q13480 O00329 D 1.0 -Q13480 P27986 D 1.0 -Q13480 O00459 D 1.0 -Q13480 Q92569 D 1.0 -P04626 P22681 D 1.0 -P04626 Q13191 D 1.0 -Q9Y243 P42345 D 1.0 -P31749 P42345 D 1.0 -P31751 P42345 D 1.0 -P04626 P42229 D 1.0 -P04626 P51692 D 1.0 -P42345 P23443 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P04049 1.0 D +P01112 P15056 1.0 D +P01116 P10398 1.0 D +P01116 P04049 1.0 D +P01116 P15056 1.0 D +P01111 P10398 1.0 D +P01111 P04049 1.0 D +P01111 P15056 1.0 D +O14511 P04626 1.0 D diff --git a/erbb_gold_standard/parse_kegg_egfr.ipynb b/erbb_gold_standard/parse_kegg_egfr.ipynb index 92c69de..4a53287 100644 --- a/erbb_gold_standard/parse_kegg_egfr.ipynb +++ b/erbb_gold_standard/parse_kegg_egfr.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 1, + "execution_count": 2, "metadata": {}, "outputs": [], "source": [ @@ -1474,12 +1474,12 @@ }, { "cell_type": "code", - "execution_count": 29, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ - "all_reaction_pairs_swissprot['Directionality'] = directionality\n", - "all_reaction_pairs_swissprot['Prize'] = edge_weight" + "all_reaction_pairs_swissprot['Prize'] = edge_weight\n", + "all_reaction_pairs_swissprot['Directionality'] = directionality" ] }, { @@ -1581,19 +1581,12 @@ }, { "cell_type": "code", - "execution_count": 32, + "execution_count": 15, "metadata": {}, "outputs": [], "source": [ "all_reaction_pairs_swissprot.to_csv('erbb_edges_gold_standard.txt',sep='\\t',header=None, index=False)" ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [] } ], "metadata": {