diff --git a/example/New_test.ipynb b/example/New_test.ipynb new file mode 100644 index 0000000..c0f903a --- /dev/null +++ b/example/New_test.ipynb @@ -0,0 +1,397 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "id": "5967d536", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Requirement already satisfied: protpeptigram in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (1.1.1.dev0)\n", + "Requirement already satisfied: pandas>=1.3.0 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from protpeptigram) (2.2.3)\n", + "Requirement already satisfied: numpy>=1.20.0 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from protpeptigram) (2.2.4)\n", + "Requirement already satisfied: matplotlib>=3.4.0 in 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[16:45:42] Loaded 17951 peptide entries from ../data/JCI146771_Mouse_peptides_peaks_online.csv  DataProcessor.py:79\n",
+       "
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           Found 6 intensity columns: Intensity_hep_b10br_28-14-8s, Intensity_hep_b10br_k9-178, DataProcessor.py:95\n",
+       "           Intensity_178-3 skin graft_28-14-8s, Intensity_178-3 skin graft_k9-178,                                 \n",
+       "           Intensity_178-3 spleen_k9-178, Intensity_178-3 spleen_y-3                                               \n",
+       "
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           Loaded 34444 protein sequences from                                                 DataProcessor.py:127\n",
+       "           ../data/uniprotkb_proteome_UP000000589_AND_revi_2025_03_12.fasta                                        \n",
+       "
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           Removed 692 contaminant entries                                                     DataProcessor.py:305\n",
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[16:45:59] Created formatted data with 9830 peptide-protein-sample combinations                DataProcessor.py:359\n",
+       "
\n" + ], + "text/plain": [ + "\u001b[2;36m[16:45:59]\u001b[0m\u001b[2;36m \u001b[0m\u001b[1;32mCreated formatted data with \u001b[0m\u001b[1;36m9830\u001b[0m\u001b[1;32m peptide-protein-sample combinations \u001b[0m \u001b]8;id=900;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/DataProcessor.py\u001b\\\u001b[2mDataProcessor.py\u001b[0m\u001b]8;;\u001b\\\u001b[2m:\u001b[0m\u001b]8;id=586533;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/DataProcessor.py#359\u001b\\\u001b[2m359\u001b[0m\u001b]8;;\u001b\\\n" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "
           PTMs were removed for position finding. Original peptides preserved in 'Peptide'    DataProcessor.py:360\n",
+       "           column, clean versions in 'CleanPeptide' column.                                                        \n",
+       "
\n" + ], + "text/plain": [ + "\u001b[2;36m \u001b[0m\u001b[2;36m \u001b[0m\u001b[1;33mPTMs were removed for position finding. Original peptides preserved in \u001b[0m\u001b[32m'Peptide'\u001b[0m\u001b[1;33m \u001b[0m \u001b]8;id=168619;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/DataProcessor.py\u001b\\\u001b[2mDataProcessor.py\u001b[0m\u001b]8;;\u001b\\\u001b[2m:\u001b[0m\u001b]8;id=760742;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/DataProcessor.py#360\u001b\\\u001b[2m360\u001b[0m\u001b]8;;\u001b\\\n", + "\u001b[2;36m \u001b[0m\u001b[1;33mcolumn, clean versions in \u001b[0m\u001b[32m'CleanPeptide'\u001b[0m\u001b[1;33m column. \u001b[0m \u001b[2m \u001b[0m\n" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "
           Number of unique proteins: 3349                                                            runner.py:175\n",
+       "
\n" + ], + "text/plain": [ + "\u001b[2;36m \u001b[0m\u001b[2;36m \u001b[0m\u001b[1;32mNumber of unique proteins: \u001b[0m\u001b[1;36m3349\u001b[0m\u001b[1;32m \u001b[0m \u001b]8;id=928160;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/runner.py\u001b\\\u001b[2mrunner.py\u001b[0m\u001b]8;;\u001b\\\u001b[2m:\u001b[0m\u001b]8;id=717785;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/runner.py#175\u001b\\\u001b[2m175\u001b[0m\u001b]8;;\u001b\\\n" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "
           Unique samples: ['178-3 skin graft_28-14-8s', '178-3 skin graft_k9-178', '178-3            runner.py:176\n",
+       "           spleen_k9-178', '178-3 spleen_y-3', 'hep_b10br_28-14-8s', 'hep_b10br_k9-178']                           \n",
+       "
\n" + ], + "text/plain": [ + "\u001b[2;36m \u001b[0m\u001b[2;36m \u001b[0m\u001b[1mUnique samples: \u001b[0m\u001b[1m[\u001b[0m\u001b[32m'178-3 skin graft_28-14-8s'\u001b[0m\u001b[1m, \u001b[0m\u001b[32m'178-3 skin graft_k9-178'\u001b[0m\u001b[1m, \u001b[0m\u001b[32m'178-3 \u001b[0m\u001b[1m \u001b[0m \u001b]8;id=859687;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/runner.py\u001b\\\u001b[2mrunner.py\u001b[0m\u001b]8;;\u001b\\\u001b[2m:\u001b[0m\u001b]8;id=926403;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/runner.py#176\u001b\\\u001b[2m176\u001b[0m\u001b]8;;\u001b\\\n", + "\u001b[2;36m \u001b[0m\u001b[32mspleen_k9-178'\u001b[0m\u001b[1m, \u001b[0m\u001b[32m'178-3 spleen_y-3'\u001b[0m\u001b[1m, \u001b[0m\u001b[32m'hep_b10br_28-14-8s'\u001b[0m\u001b[1m, \u001b[0m\u001b[32m'hep_b10br_k9-178'\u001b[0m\u001b[1m]\u001b[0m\u001b[1m \u001b[0m \u001b[2m \u001b[0m\n" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/html": [ + "
           Selected 5 proteins with highest peptide counts:                                            runner.py:44\n",
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             P20152: 45 peptides                                                                       runner.py:47\n",
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             P32261: 40 peptides                                                                       runner.py:47\n",
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             P63260: 38 peptides                                                                       runner.py:47\n",
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             P60710: 38 peptides                                                                       runner.py:47\n",
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             P43274: 37 peptides                                                                       runner.py:47\n",
+       "
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[16:46:00] PeptiGram for P20152 saved to ../test_outputAPI/prot-peptigram_P20152.png                  runner.py:222\n",
+       "
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[16:46:01] PeptiGram for P32261 saved to ../test_outputAPI/prot-peptigram_P32261.png                  runner.py:222\n",
+       "
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           PeptiGram for P63260 saved to ../test_outputAPI/prot-peptigram_P63260.png                  runner.py:222\n",
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[16:46:02] PeptiGram for P60710 saved to ../test_outputAPI/prot-peptigram_P60710.png                  runner.py:222\n",
+       "
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           PeptiGram for P43274 saved to ../test_outputAPI/prot-peptigram_P43274.png                  runner.py:222\n",
+       "
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           Processed peptide data saved to ../test_outputAPI/processed_peptides_prot-peptigram.csv    runner.py:229\n",
+       "
\n" + ], + "text/plain": [ + "\u001b[2;36m \u001b[0m\u001b[2;36m \u001b[0m\u001b[1mProcessed peptide data saved to ..\u001b[0m\u001b[1;35m/test_outputAPI/\u001b[0m\u001b[1;95mprocessed_peptides_prot-peptigram.csv\u001b[0m\u001b[1m \u001b[0m \u001b]8;id=672765;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/runner.py\u001b\\\u001b[2mrunner.py\u001b[0m\u001b]8;;\u001b\\\u001b[2m:\u001b[0m\u001b]8;id=143227;file:///Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/ProtPeptigram/runner.py#229\u001b\\\u001b[2m229\u001b[0m\u001b]8;;\u001b\\\n" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "(,\n", + " ,\n", + " ['../test_outputAPI/prot-peptigram_P20152.png',\n", + " '../test_outputAPI/prot-peptigram_P32261.png',\n", + " '../test_outputAPI/prot-peptigram_P63260.png',\n", + " '../test_outputAPI/prot-peptigram_P60710.png',\n", + " '../test_outputAPI/prot-peptigram_P43274.png'])" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "run_pipeline(\n", + " csv_path = \"../data/JCI146771_Mouse_peptides_peaks_online.csv\",\n", + " fasta_path = \"../data/uniprotkb_proteome_UP000000589_AND_revi_2025_03_12.fasta\",\n", + " output_dir = \"../test_outputAPI\",\n", + " top = 5,\n", + " intensity_threshold =0.0,\n", + " min_samples = 1,\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7780b9fd", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": ".venv", + "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": "3.12.9" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/example/example.ipynb b/example/example.ipynb index 380f0b9..78446c1 100644 --- a/example/example.ipynb +++ b/example/example.ipynb @@ -32,7 +32,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: protpeptigram in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (1.0.0.dev0)\n", + "Requirement already satisfied: protpeptigram in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (1.1.1.dev0)\n", "Requirement already satisfied: pandas>=1.3.0 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from protpeptigram) (2.2.3)\n", "Requirement already satisfied: numpy>=1.20.0 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from protpeptigram) (2.2.4)\n", "Requirement already satisfied: matplotlib>=3.4.0 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from protpeptigram) (3.10.1)\n", @@ -51,13 +51,10 @@ "Requirement already satisfied: python-dateutil>=2.7 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from matplotlib>=3.4.0->protpeptigram) (2.9.0.post0)\n", "Requirement already satisfied: pytz>=2020.1 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from pandas>=1.3.0->protpeptigram) (2025.2)\n", "Requirement already satisfied: tzdata>=2022.7 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from pandas>=1.3.0->protpeptigram) (2025.2)\n", + "Requirement already satisfied: six>=1.5 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from python-dateutil>=2.7->matplotlib>=3.4.0->protpeptigram) (1.17.0)\n", "Requirement already satisfied: markdown-it-py>=2.2.0 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from rich>=10.0.0->protpeptigram) (3.0.0)\n", "Requirement already satisfied: pygments<3.0.0,>=2.13.0 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from rich>=10.0.0->protpeptigram) (2.19.1)\n", - "Requirement already satisfied: mdurl~=0.1 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from markdown-it-py>=2.2.0->rich>=10.0.0->protpeptigram) (0.1.2)\n", - "Requirement already satisfied: six>=1.5 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from python-dateutil>=2.7->matplotlib>=3.4.0->protpeptigram) (1.17.0)\n", - "\n", - "\u001b[1m[\u001b[0m\u001b[34;49mnotice\u001b[0m\u001b[1;39;49m]\u001b[0m\u001b[39;49m A new release of pip is available: \u001b[0m\u001b[31;49m25.0.1\u001b[0m\u001b[39;49m -> \u001b[0m\u001b[32;49m25.1\u001b[0m\n", - "\u001b[1m[\u001b[0m\u001b[34;49mnotice\u001b[0m\u001b[1;39;49m]\u001b[0m\u001b[39;49m To update, run: \u001b[0m\u001b[32;49mpip install --upgrade pip\u001b[0m\n" + "Requirement already satisfied: mdurl~=0.1 in /Users/sanjay/Monash/Master_thesis/lab_work/Li_Lab/ProtPeptigram/.venv/lib/python3.12/site-packages (from markdown-it-py>=2.2.0->rich>=10.0.0->protpeptigram) (0.1.2)\n" ] } ], diff --git a/test_output/prot-peptigram_P20152.png b/test_output/prot-peptigram_P20152.png index 9441422..8fa945a 100644 Binary files a/test_output/prot-peptigram_P20152.png and b/test_output/prot-peptigram_P20152.png differ diff --git a/test_output/prot-peptigram_P32261.png b/test_output/prot-peptigram_P32261.png index dbbb1cf..a0b0692 100644 Binary files a/test_output/prot-peptigram_P32261.png and b/test_output/prot-peptigram_P32261.png differ diff --git a/test_output/prot-peptigram_P43274.png 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graft_28-14-8s,8 +SNYLFTKL,SNYLFTKL,P97481,386,393,3310000000.0,178-3 skin graft_k9-178,8 +SNYLFTKL,SNYLFTKL,P97481,386,393,4710000000.0,178-3 spleen_k9-178,8 +SNYLFTKL,SNYLFTKL,P97481,386,393,6060000.0,178-3 spleen_y-3,8 +SGYDFENRL,SGYDFENRL,Q8VE09,555,563,51700.0,hep_b10br_k9-178,9 +SGYDFENRL,SGYDFENRL,Q8VE09,555,563,65500000.0,178-3 skin graft_k9-178,9 +SGYDFENRL,SGYDFENRL,Q8VE09,555,563,15500000.0,178-3 spleen_k9-178,9 +SGYDFENRL,SGYDFENRL,Q8VE09,555,563,285000.0,178-3 spleen_y-3,9 +ATLVFHNL,ATLVFHNL,P42227,53,60,1110000000.0,178-3 skin graft_k9-178,8 +ATLVFHNL,ATLVFHNL,P42227,53,60,1630000000.0,178-3 spleen_k9-178,8 +ATLVFHNL,ATLVFHNL,P42227,53,60,2260000.0,178-3 spleen_y-3,8 +VGPRYTNL,VGPRYTNL,P63085,19,26,646000000.0,178-3 skin graft_k9-178,8 +VGPRYTNL,VGPRYTNL,P63085,19,26,1220000000.0,178-3 spleen_k9-178,8 +VGPRYTNL,VGPRYTNL,P63085,19,26,121000000.0,178-3 spleen_y-3,8 +INFDFPKL,INFDFPKL,P54823,407,414,1770000000.0,178-3 skin graft_k9-178,8 +INFDFPKL,INFDFPKL,P54823,407,414,278000000.0,178-3 spleen_k9-178,8 +INFDFPKL,INFDFPKL,P54823,407,414,17700000.0,178-3 spleen_y-3,8 +RTYTYEKL,RTYTYEKL,Q02248,329,336,857000000.0,178-3 skin graft_k9-178,8 +RTYTYEKL,RTYTYEKL,Q02248,329,336,1300000000.0,178-3 spleen_k9-178,8 +RTYTYEKL,RTYTYEKL,Q02248,329,336,17000000.0,178-3 spleen_y-3,8 +SVYVYKVL,SVYVYKVL,Q6ZWY9,39,46,910000000.0,178-3 skin graft_k9-178,8 +SVYVYKVL,SVYVYKVL,Q6ZWY9,39,46,855000000.0,178-3 spleen_k9-178,8 +SVYVYKVL,SVYVYKVL,Q6ZWY9,39,46,1560000.0,178-3 spleen_y-3,8 +SVYVYKVL,SVYVYKVL,P10853,39,46,910000000.0,178-3 skin graft_k9-178,8 +SVYVYKVL,SVYVYKVL,P10853,39,46,855000000.0,178-3 spleen_k9-178,8 +SVYVYKVL,SVYVYKVL,P10853,39,46,1560000.0,178-3 spleen_y-3,8 +SVYVYKVL,SVYVYKVL,Q64525,39,46,910000000.0,178-3 skin graft_k9-178,8 +SVYVYKVL,SVYVYKVL,Q64525,39,46,855000000.0,178-3 spleen_k9-178,8 +SVYVYKVL,SVYVYKVL,Q64525,39,46,1560000.0,178-3 spleen_y-3,8 +SVYVYKVL,SVYVYKVL,Q8CGP1,39,46,910000000.0,178-3 skin graft_k9-178,8 +SVYVYKVL,SVYVYKVL,Q8CGP1,39,46,855000000.0,178-3 spleen_k9-178,8 +SVYVYKVL,SVYVYKVL,Q8CGP1,39,46,1560000.0,178-3 spleen_y-3,8 +VNVDYSKL,VNVDYSKL,Q62425,68,75,231000000.0,178-3 skin graft_k9-178,8 +VNVDYSKL,VNVDYSKL,Q62425,68,75,627000000.0,178-3 spleen_k9-178,8 +VNVDYSKL,VNVDYSKL,Q62425,68,75,36700000.0,178-3 spleen_y-3,8 +ASYEFVQRL,ASYEFVQRL,Q9JHU4,1379,1387,29100.0,178-3 skin graft_28-14-8s,9 +ASYEFVQRL,ASYEFVQRL,Q9JHU4,1379,1387,866000000.0,178-3 skin graft_k9-178,9 +ASYEFVQRL,ASYEFVQRL,Q9JHU4,1379,1387,154000000.0,178-3 spleen_k9-178,9 +ASYEFVQRL,ASYEFVQRL,Q9JHU4,1379,1387,24500000.0,178-3 spleen_y-3,9 +AIIKFPLTTESAM,AIIKFPLTTESAM,P62751,75,87,1800000000.0,178-3 skin graft_k9-178,13 +HETTFNSI,HETTFNSI,P60710,275,282,105000.0,178-3 skin graft_28-14-8s,8 +HETTFNSI,HETTFNSI,P60710,275,282,3570000.0,178-3 spleen_k9-178,8 +HETTFNSI,HETTFNSI,P60710,275,282,101000000.0,178-3 spleen_y-3,8 +HETTFNSI,HETTFNSI,P63260,275,282,105000.0,178-3 skin graft_28-14-8s,8 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