diff --git a/notebooks/copasi_process_composer.ipynb b/notebooks/copasi_process_composer.ipynb index d8a1edec8..de4d9effe 100644 --- a/notebooks/copasi_process_composer.ipynb +++ b/notebooks/copasi_process_composer.ipynb @@ -15,11 +15,11 @@ "execution_count": 1, "id": "b43cd4493a594e60", "metadata": { + "collapsed": false, "ExecuteTime": { - "end_time": "2024-03-04T16:42:08.935312Z", - "start_time": "2024-03-04T16:42:08.931881Z" - }, - "collapsed": false + "end_time": "2024-03-04T17:15:40.864594Z", + "start_time": "2024-03-04T17:15:40.858286Z" + } }, "outputs": [], "source": [ @@ -30,15 +30,6 @@ }, { "cell_type": "code", - "execution_count": 2, - "id": "65385e04f4f5dd1a", - "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:10.809815Z", - "start_time": "2024-03-04T16:42:09.047667Z" - }, - "collapsed": false - }, "outputs": [ { "name": "stdout", @@ -52,12 +43,20 @@ } ], "source": [ - "from builder import Builder, Process\n", + "import os \n", "from process_bigraph import pp, pf \n", - "from biosimulator_processes import CORE\n", "from biosimulator_processes.data_model import *\n", "from biosimulator_processes.biosimulator_builder import BiosimulatorBuilder" - ] + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-03-04T17:15:43.439817Z", + "start_time": "2024-03-04T17:15:41.375489Z" + } + }, + "id": "65385e04f4f5dd1a", + "execution_count": 2 }, { "cell_type": "markdown", @@ -74,11 +73,11 @@ "execution_count": 3, "id": "cc709690e20090cf", "metadata": { + "collapsed": false, "ExecuteTime": { - "end_time": "2024-03-04T16:42:10.810196Z", - "start_time": "2024-03-04T16:42:10.808054Z" - }, - "collapsed": false + "end_time": "2024-03-04T17:15:46.687418Z", + "start_time": "2024-03-04T17:15:46.682546Z" + } }, "outputs": [], "source": [ @@ -90,23 +89,16 @@ "execution_count": 4, "id": "41034be54d9cf16", "metadata": { + "collapsed": false, "ExecuteTime": { - "end_time": "2024-03-04T16:42:10.813366Z", - "start_time": "2024-03-04T16:42:10.811517Z" - }, - "collapsed": false + "end_time": "2024-03-04T17:15:46.959980Z", + "start_time": "2024-03-04T17:15:46.955838Z" + } }, "outputs": [ { "data": { - "text/plain": [ - "['CobraProcess',\n", - " 'CopasiProcess',\n", - " 'console-emitter',\n", - " 'SmoldynProcess',\n", - " 'TelluriumProcess',\n", - " 'ram-emitter']" - ] + "text/plain": "['CopasiProcess',\n 'ram-emitter',\n 'console-emitter',\n 'CobraProcess',\n 'SmoldynProcess',\n 'TelluriumProcess']" }, "execution_count": 4, "metadata": {}, @@ -129,20 +121,6 @@ "Let's load a BIOMODEL from `basico` and inspect the parameters we can adjust:" ] }, - { - "cell_type": "code", - "execution_count": 4, - "id": "f1e5eedb251a22c3", - "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:10.828221Z", - "start_time": "2024-03-04T16:42:10.813820Z" - }, - "collapsed": false - }, - "outputs": [], - "source": [] - }, { "cell_type": "markdown", "id": "eea00feb4c2651d6", @@ -165,31 +143,13 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "id": "edf123175ec3408c", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:12.560995Z", - "start_time": "2024-03-04T16:42:12.555910Z" - }, "collapsed": false }, - "outputs": [ - { - "data": { - "text/plain": [ - "True" - ] - }, - "execution_count": 5, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "from basico import * \n", - "\n", - "\n", "model_filepath = '../biosimulator_processes/model_files/BIOMD0000000061_url.xml'\n", "\n", "os.path.exists(model_filepath)" @@ -197,652 +157,26 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "id": "40ab6f70ac3f4996", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:13.555997Z", - "start_time": "2024-03-04T16:42:13.490510Z" - }, "collapsed": false }, - "outputs": [ - { - "data": { - "text/html": [ - "
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compartmenttypeunitinitial_concentrationinitial_particle_numberinitial_expressionexpressionconcentrationparticle_numberrateparticle_number_ratekeysbml_id
name
Extracellular glucoseextracellularreactionsmmol/l6.7000004.034834e+216.7000004.034834e+21-1.139132e+00-6.860013e+20Metabolite_0GlcX
Cytosolic glucosecytosolreactionsmmol/l0.5730743.451132e+200.5730743.451132e+206.820866e+014.107622e+22Metabolite_1Glc
ATPcytosolreactionsmmol/l2.1000001.264650e+212.1000001.264650e+21-5.374740e-04-3.236744e+17Metabolite_2ATP
Glucose-6-Phosphatecytosolreactionsmmol/l4.2000002.529299e+214.2000002.529299e+212.292073e-051.380319e+16Metabolite_3G6P
ADPcytosolreactionsmmol/l1.5000009.033211e+201.5000009.033211e+209.874740e-045.946708e+17Metabolite_4ADP
Fructose-6-Phosphatecytosolreactionsmmol/l0.4900002.950849e+200.4900002.950849e+20-2.357096e-05-1.419477e+16Metabolite_5F6P
Fructose 1,6-bisphosphatecytosolreactionsmmol/l4.6400002.794273e+214.6400002.794273e+213.000184e-051.806753e+16Metabolite_6FBP
Glyceraldehyde 3-phosphatecytosolreactionsmmol/l0.1150006.925462e+190.1150006.925462e+19-1.056219e-04-6.360699e+16Metabolite_7GAP
Dihydroxyacetone phosphatecytosolreactionsmmol/l2.9500001.776532e+212.9500001.776532e+218.613930e-055.187430e+16Metabolite_8DHAP
NADcytosolreactionsmmol/l0.6500003.914391e+200.6500003.914391e+20-5.799246e-05-3.492388e+16Metabolite_9NAD
1,3-Bisphosphoglyceratecytosolreactionsmmol/l0.0002701.625978e+170.0002701.625978e+175.878219e-053.539946e+16Metabolite_10BPG
NADHcytosolreactionsmmol/l0.3300001.987306e+200.3300001.987306e+205.799246e-053.492388e+16Metabolite_11NADH
Phosphoenolpyruvatecytosolreactionsmmol/l0.0400002.408856e+190.0400002.408856e+19-2.664671e-05-1.604702e+16Metabolite_12PEP
Pyruvatecytosolreactionsmmol/l8.7000005.239262e+218.7000005.239262e+21-3.001996e-05-1.807844e+16Metabolite_13Pyr
Acetaldehydecytosolreactionsmmol/l1.4815308.921982e+201.4815308.921982e+205.754463e-053.465418e+16Metabolite_14ACA
EtOHcytosolreactionsmmol/l19.2379001.158533e+2219.2379001.158533e+227.012204e-054.222848e+16Metabolite_15EtOH
Extracellular ethanolextracellularreactionsmmol/l16.4514009.907265e+2116.4514009.907265e+21-1.437288e-06-8.655551e+14Metabolite_16EtOHX
Glycerolcytosolreactionsmmol/l4.1960002.526890e+214.1960002.526890e+21-1.733231e-05-1.043776e+16Metabolite_17Glyc
Extracellular glycerolextracellularreactionsmmol/l1.6847801.014598e+211.6847801.014598e+213.566102e-072.147557e+14Metabolite_18GlycX
Extracellular acetaldehydeextracellularreactionsmmol/l1.2883607.758685e+201.2883607.758685e+201.261075e-077.594373e+13Metabolite_19ACAX
Extracellular cyanideextracellularreactionsmmol/l5.2035803.133669e+215.2035803.133669e+219.153125e-085.512141e+13Metabolite_20CNX
AMPcytosolreactionsmmol/l0.3300001.987306e+200.3300001.987306e+20-4.500000e-04-2.709963e+17Metabolite_21AMP
Pextracellularfixedmmol/l0.0000000.000000e+000.0000000.000000e+000.000000e+000.000000e+00Metabolite_22P
Mixed flow cyanideextracellularfixedmmol/l5.6000003.372399e+215.6000003.372399e+210.000000e+000.000000e+00Metabolite_23CNX0
Mixed flow glucoseextracellularfixedmmol/l24.0000001.445314e+2224.0000001.445314e+220.000000e+000.000000e+00Metabolite_24GlcX0
\n", - "
" - ], - "text/plain": [ - " compartment type unit \\\n", - "name \n", - "Extracellular glucose extracellular reactions mmol/l \n", - "Cytosolic glucose cytosol reactions mmol/l \n", - "ATP cytosol reactions mmol/l \n", - "Glucose-6-Phosphate cytosol reactions mmol/l \n", - "ADP cytosol reactions mmol/l \n", - "Fructose-6-Phosphate cytosol reactions mmol/l \n", - "Fructose 1,6-bisphosphate cytosol reactions mmol/l \n", - "Glyceraldehyde 3-phosphate cytosol reactions mmol/l \n", - "Dihydroxyacetone phosphate cytosol reactions mmol/l \n", - "NAD cytosol reactions mmol/l \n", - "1,3-Bisphosphoglycerate cytosol reactions mmol/l \n", - "NADH cytosol reactions mmol/l \n", - "Phosphoenolpyruvate cytosol reactions mmol/l \n", - "Pyruvate cytosol reactions mmol/l \n", - "Acetaldehyde cytosol reactions mmol/l \n", - "EtOH cytosol reactions mmol/l \n", - "Extracellular ethanol extracellular reactions mmol/l \n", - "Glycerol cytosol reactions mmol/l \n", - "Extracellular glycerol extracellular reactions mmol/l \n", - "Extracellular acetaldehyde extracellular reactions mmol/l \n", - "Extracellular cyanide extracellular reactions mmol/l \n", - "AMP cytosol reactions mmol/l \n", - "P extracellular fixed mmol/l \n", - "Mixed flow cyanide extracellular fixed mmol/l \n", - "Mixed flow glucose extracellular fixed mmol/l \n", - "\n", - " initial_concentration initial_particle_number \\\n", - "name \n", - "Extracellular glucose 6.700000 4.034834e+21 \n", - "Cytosolic glucose 0.573074 3.451132e+20 \n", - "ATP 2.100000 1.264650e+21 \n", - "Glucose-6-Phosphate 4.200000 2.529299e+21 \n", - "ADP 1.500000 9.033211e+20 \n", - "Fructose-6-Phosphate 0.490000 2.950849e+20 \n", - "Fructose 1,6-bisphosphate 4.640000 2.794273e+21 \n", - "Glyceraldehyde 3-phosphate 0.115000 6.925462e+19 \n", - "Dihydroxyacetone phosphate 2.950000 1.776532e+21 \n", - "NAD 0.650000 3.914391e+20 \n", - "1,3-Bisphosphoglycerate 0.000270 1.625978e+17 \n", - "NADH 0.330000 1.987306e+20 \n", - "Phosphoenolpyruvate 0.040000 2.408856e+19 \n", - "Pyruvate 8.700000 5.239262e+21 \n", - "Acetaldehyde 1.481530 8.921982e+20 \n", - "EtOH 19.237900 1.158533e+22 \n", - "Extracellular ethanol 16.451400 9.907265e+21 \n", - "Glycerol 4.196000 2.526890e+21 \n", - "Extracellular glycerol 1.684780 1.014598e+21 \n", - "Extracellular acetaldehyde 1.288360 7.758685e+20 \n", - "Extracellular cyanide 5.203580 3.133669e+21 \n", - "AMP 0.330000 1.987306e+20 \n", - "P 0.000000 0.000000e+00 \n", - "Mixed flow cyanide 5.600000 3.372399e+21 \n", - "Mixed flow glucose 24.000000 1.445314e+22 \n", - "\n", - " initial_expression expression concentration \\\n", - "name \n", - "Extracellular glucose 6.700000 \n", - "Cytosolic glucose 0.573074 \n", - "ATP 2.100000 \n", - "Glucose-6-Phosphate 4.200000 \n", - "ADP 1.500000 \n", - "Fructose-6-Phosphate 0.490000 \n", - "Fructose 1,6-bisphosphate 4.640000 \n", - "Glyceraldehyde 3-phosphate 0.115000 \n", - "Dihydroxyacetone phosphate 2.950000 \n", - "NAD 0.650000 \n", - "1,3-Bisphosphoglycerate 0.000270 \n", - "NADH 0.330000 \n", - "Phosphoenolpyruvate 0.040000 \n", - "Pyruvate 8.700000 \n", - "Acetaldehyde 1.481530 \n", - "EtOH 19.237900 \n", - "Extracellular ethanol 16.451400 \n", - "Glycerol 4.196000 \n", - "Extracellular glycerol 1.684780 \n", - "Extracellular acetaldehyde 1.288360 \n", - "Extracellular cyanide 5.203580 \n", - "AMP 0.330000 \n", - "P 0.000000 \n", - "Mixed flow cyanide 5.600000 \n", - "Mixed flow glucose 24.000000 \n", - "\n", - " particle_number rate \\\n", - "name \n", - "Extracellular glucose 4.034834e+21 -1.139132e+00 \n", - "Cytosolic glucose 3.451132e+20 6.820866e+01 \n", - "ATP 1.264650e+21 -5.374740e-04 \n", - "Glucose-6-Phosphate 2.529299e+21 2.292073e-05 \n", - "ADP 9.033211e+20 9.874740e-04 \n", - "Fructose-6-Phosphate 2.950849e+20 -2.357096e-05 \n", - "Fructose 1,6-bisphosphate 2.794273e+21 3.000184e-05 \n", - "Glyceraldehyde 3-phosphate 6.925462e+19 -1.056219e-04 \n", - "Dihydroxyacetone phosphate 1.776532e+21 8.613930e-05 \n", - "NAD 3.914391e+20 -5.799246e-05 \n", - "1,3-Bisphosphoglycerate 1.625978e+17 5.878219e-05 \n", - "NADH 1.987306e+20 5.799246e-05 \n", - "Phosphoenolpyruvate 2.408856e+19 -2.664671e-05 \n", - "Pyruvate 5.239262e+21 -3.001996e-05 \n", - "Acetaldehyde 8.921982e+20 5.754463e-05 \n", - "EtOH 1.158533e+22 7.012204e-05 \n", - "Extracellular ethanol 9.907265e+21 -1.437288e-06 \n", - "Glycerol 2.526890e+21 -1.733231e-05 \n", - "Extracellular glycerol 1.014598e+21 3.566102e-07 \n", - "Extracellular acetaldehyde 7.758685e+20 1.261075e-07 \n", - "Extracellular cyanide 3.133669e+21 9.153125e-08 \n", - "AMP 1.987306e+20 -4.500000e-04 \n", - "P 0.000000e+00 0.000000e+00 \n", - "Mixed flow cyanide 3.372399e+21 0.000000e+00 \n", - "Mixed flow glucose 1.445314e+22 0.000000e+00 \n", - "\n", - " particle_number_rate key sbml_id \n", - "name \n", - "Extracellular glucose -6.860013e+20 Metabolite_0 GlcX \n", - "Cytosolic glucose 4.107622e+22 Metabolite_1 Glc \n", - "ATP -3.236744e+17 Metabolite_2 ATP \n", - "Glucose-6-Phosphate 1.380319e+16 Metabolite_3 G6P \n", - "ADP 5.946708e+17 Metabolite_4 ADP \n", - "Fructose-6-Phosphate -1.419477e+16 Metabolite_5 F6P \n", - "Fructose 1,6-bisphosphate 1.806753e+16 Metabolite_6 FBP \n", - "Glyceraldehyde 3-phosphate -6.360699e+16 Metabolite_7 GAP \n", - "Dihydroxyacetone phosphate 5.187430e+16 Metabolite_8 DHAP \n", - "NAD -3.492388e+16 Metabolite_9 NAD \n", - "1,3-Bisphosphoglycerate 3.539946e+16 Metabolite_10 BPG \n", - "NADH 3.492388e+16 Metabolite_11 NADH \n", - "Phosphoenolpyruvate -1.604702e+16 Metabolite_12 PEP \n", - "Pyruvate -1.807844e+16 Metabolite_13 Pyr \n", - "Acetaldehyde 3.465418e+16 Metabolite_14 ACA \n", - "EtOH 4.222848e+16 Metabolite_15 EtOH \n", - "Extracellular ethanol -8.655551e+14 Metabolite_16 EtOHX \n", - "Glycerol -1.043776e+16 Metabolite_17 Glyc \n", - "Extracellular glycerol 2.147557e+14 Metabolite_18 GlycX \n", - "Extracellular acetaldehyde 7.594373e+13 Metabolite_19 ACAX \n", - "Extracellular cyanide 5.512141e+13 Metabolite_20 CNX \n", - "AMP -2.709963e+17 Metabolite_21 AMP \n", - "P 0.000000e+00 Metabolite_22 P \n", - "Mixed flow cyanide 0.000000e+00 Metabolite_23 CNX0 \n", - "Mixed flow glucose 0.000000e+00 Metabolite_24 GlcX0 " - ] - }, - "execution_count": 6, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "model_from_file = load_model(model_filepath)\n", - "get_species(model=model_from_file)" + "# Uncomment if you wish to inspect the species referenced below\n", + "# model_from_file = load_model(model_filepath)\n", + "# get_species(model=model_from_file)" ] }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "id": "d02a547b85138f96", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:14.251034Z", - "start_time": "2024-03-04T16:42:14.219527Z" - }, "collapsed": false }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "{ 'global_parameter_changes': [],\n", - " 'reaction_changes': [],\n", - " 'species_changes': [ { 'expression': '',\n", - " 'initial_concentration': 9.261000000000001,\n", - " 'initial_expression': '',\n", - " 'initial_particle_number': None,\n", - " 'name': 'ADP',\n", - " 'unit': ''}]}\n" - ] - } - ], + "outputs": [], "source": [ "# 1. specify model changes\n", "process_model_changes = ModelChanges(\n", @@ -855,36 +189,12 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "id": "1b6c269646357d7d", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:14.814108Z", - "start_time": "2024-03-04T16:42:14.810827Z" - }, "collapsed": false }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "{ 'model_changes': { 'global_parameter_changes': [],\n", - " 'reaction_changes': [],\n", - " 'species_changes': [ { 'expression': '',\n", - " 'initial_concentration': 9.261000000000001,\n", - " 'initial_expression': '',\n", - " 'initial_particle_number': None,\n", - " 'name': 'ADP',\n", - " 'unit': ''}]},\n", - " 'model_id': 'copasi_process_from_file',\n", - " 'model_language': 'sbml',\n", - " 'model_name': 'Simple Composite Process from File',\n", - " 'model_source': { 'value': '../biosimulator_processes/model_files/BIOMD0000000061_url.xml'},\n", - " 'model_units': None}\n" - ] - } - ], + "outputs": [], "source": [ "# 2. define the model schema to be used by the composite process (one of the copasiprocess config parameters)\n", "\n", @@ -901,38 +211,12 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "id": "5d434956e65b1a42", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:15.337152Z", - "start_time": "2024-03-04T16:42:15.334361Z" - }, "collapsed": false }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "{ 'method': 'stochastic',\n", - " 'model': { 'model_changes': { 'global_parameter_changes': [],\n", - " 'reaction_changes': [],\n", - " 'species_changes': [ { 'expression': '',\n", - " 'initial_concentration': 9.261000000000001,\n", - " 'initial_expression': '',\n", - " 'initial_particle_number': None,\n", - " 'name': 'ADP',\n", - " 'unit': ''}]},\n", - " 'model_id': 'copasi_process_from_file',\n", - " 'model_language': 'sbml',\n", - " 'model_name': 'Simple Composite Process from File',\n", - " 'model_source': { 'value': '../biosimulator_processes/model_files/BIOMD0000000061_url.xml'},\n", - " 'model_units': None},\n", - " 'process_name': 'simple_copasi_from_file'}\n" - ] - } - ], + "outputs": [], "source": [ "# 3. Define config schema to be used as 'config' parameter of Process constructor\n", "process_config_from_file = CopasiProcessConfigSchema(\n", @@ -947,52 +231,21 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": null, "id": "de88e95d8f616779", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:16.043432Z", - "start_time": "2024-03-04T16:42:16.040674Z" - }, "collapsed": false }, - "outputs": [ - { - "data": { - "text/plain": [ - "{'model_id': 'copasi_process_from_file',\n", - " 'model_source': {'value': '../biosimulator_processes/model_files/BIOMD0000000061_url.xml'},\n", - " 'model_language': 'sbml',\n", - " 'model_name': 'Simple Composite Process from File',\n", - " 'model_changes': {'species_changes': [{'name': 'ADP',\n", - " 'unit': '',\n", - " 'initial_concentration': 9.261000000000001,\n", - " 'initial_particle_number': None,\n", - " 'initial_expression': '',\n", - " 'expression': ''}],\n", - " 'global_parameter_changes': [],\n", - " 'reaction_changes': []},\n", - " 'model_units': None}" - ] - }, - "execution_count": 10, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "process_config_from_file.model" ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": null, "id": "52d81ea2ea688d47", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:16.698339Z", - "start_time": "2024-03-04T16:42:16.522040Z" - }, "collapsed": false }, "outputs": [], @@ -1009,1188 +262,52 @@ }, { "cell_type": "markdown", - "id": "bfd4af678329923a", + "source": [ + "Let's now add a biomodel with adjusted params (we know ahead of time)" + ], "metadata": { "collapsed": false }, - "source": [ - "Let's load a BIOMODEL from `basico` and inspect the parameters we can adjust, and then add it to the composite process:" - ] + "id": "80fd1a5aca61b442" }, { "cell_type": "code", - "execution_count": 12, + "execution_count": null, "id": "f499f96a817d9faf", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:28.725829Z", - "start_time": "2024-03-04T16:42:26.443059Z" - }, "collapsed": false }, - "outputs": [ - { - "data": { - "text/html": [ - "
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compartmenttypeunitinitial_concentrationinitial_particle_numberinitial_expressionexpressionconcentrationparticle_numberrateparticle_number_ratekeysbml_id
name
EpoRJAK2cytreactionsnmol/l3.976220e+009.578143e+143.976220e+009.578143e+14-0.314737-7.581552e+13Metabolite_50EpoRJAK2
EpoRpJAK2cytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.3147377.581552e+13Metabolite_51EpoRpJAK2
p1EpoRpJAK2cytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_52p1EpoRpJAK2
p2EpoRpJAK2cytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_53p2EpoRpJAK2
p12EpoRpJAK2cytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_54p12EpoRpJAK2
EpoRJAK2_CIScytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_55EpoRJAK2_CIS
SHP1cytreactionsnmol/l2.672510e+016.437693e+152.672510e+016.437693e+150.0000000.000000e+00Metabolite_56SHP1
SHP1Actcytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_57SHP1Act
STAT5cytreactionsnmol/l7.975350e+011.921147e+167.975350e+011.921147e+160.0000000.000000e+00Metabolite_58STAT5
pSTAT5cytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_59pSTAT5
npSTAT5nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_60npSTAT5
CISnRNA1nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_61CISnRNA1
CISnRNA2nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_62CISnRNA2
CISnRNA3nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_63CISnRNA3
CISnRNA4nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_64CISnRNA4
CISnRNA5nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_65CISnRNA5
CISRNAcytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_66CISRNA
CIScytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_67CIS
SOCS3nRNA1nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_68SOCS3nRNA1
SOCS3nRNA2nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_69SOCS3nRNA2
SOCS3nRNA3nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_70SOCS3nRNA3
SOCS3nRNA4nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_71SOCS3nRNA4
SOCS3nRNA5nucreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_72SOCS3nRNA5
SOCS3RNAcytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_73SOCS3RNA
SOCS3cytreactionsnmol/l0.000000e+000.000000e+000.000000e+000.000000e+000.0000000.000000e+00Metabolite_74SOCS3
Epocytreactionsnmol/l1.249970e-073.010998e+071.249970e-073.010998e+070.0000000.000000e+00Metabolite_75Epo
\n", - "
" - ], - "text/plain": [ - " compartment type unit initial_concentration \\\n", - "name \n", - "EpoRJAK2 cyt reactions nmol/l 3.976220e+00 \n", - "EpoRpJAK2 cyt reactions nmol/l 0.000000e+00 \n", - "p1EpoRpJAK2 cyt reactions nmol/l 0.000000e+00 \n", - "p2EpoRpJAK2 cyt reactions nmol/l 0.000000e+00 \n", - "p12EpoRpJAK2 cyt reactions nmol/l 0.000000e+00 \n", - "EpoRJAK2_CIS cyt reactions nmol/l 0.000000e+00 \n", - "SHP1 cyt reactions nmol/l 2.672510e+01 \n", - "SHP1Act cyt reactions nmol/l 0.000000e+00 \n", - "STAT5 cyt reactions nmol/l 7.975350e+01 \n", - "pSTAT5 cyt reactions nmol/l 0.000000e+00 \n", - "npSTAT5 nuc reactions nmol/l 0.000000e+00 \n", - "CISnRNA1 nuc reactions nmol/l 0.000000e+00 \n", - "CISnRNA2 nuc reactions nmol/l 0.000000e+00 \n", - "CISnRNA3 nuc reactions nmol/l 0.000000e+00 \n", - "CISnRNA4 nuc reactions nmol/l 0.000000e+00 \n", - "CISnRNA5 nuc reactions nmol/l 0.000000e+00 \n", - "CISRNA cyt reactions nmol/l 0.000000e+00 \n", - "CIS cyt reactions nmol/l 0.000000e+00 \n", - "SOCS3nRNA1 nuc reactions nmol/l 0.000000e+00 \n", - "SOCS3nRNA2 nuc reactions nmol/l 0.000000e+00 \n", - "SOCS3nRNA3 nuc reactions nmol/l 0.000000e+00 \n", - "SOCS3nRNA4 nuc reactions nmol/l 0.000000e+00 \n", - "SOCS3nRNA5 nuc reactions nmol/l 0.000000e+00 \n", - "SOCS3RNA cyt reactions nmol/l 0.000000e+00 \n", - "SOCS3 cyt reactions nmol/l 0.000000e+00 \n", - "Epo cyt reactions nmol/l 1.249970e-07 \n", - "\n", - " initial_particle_number initial_expression expression \\\n", - "name \n", - "EpoRJAK2 9.578143e+14 \n", - "EpoRpJAK2 0.000000e+00 \n", - "p1EpoRpJAK2 0.000000e+00 \n", - "p2EpoRpJAK2 0.000000e+00 \n", - "p12EpoRpJAK2 0.000000e+00 \n", - "EpoRJAK2_CIS 0.000000e+00 \n", - "SHP1 6.437693e+15 \n", - "SHP1Act 0.000000e+00 \n", - "STAT5 1.921147e+16 \n", - "pSTAT5 0.000000e+00 \n", - "npSTAT5 0.000000e+00 \n", - "CISnRNA1 0.000000e+00 \n", - "CISnRNA2 0.000000e+00 \n", - "CISnRNA3 0.000000e+00 \n", - "CISnRNA4 0.000000e+00 \n", - "CISnRNA5 0.000000e+00 \n", - "CISRNA 0.000000e+00 \n", - "CIS 0.000000e+00 \n", - "SOCS3nRNA1 0.000000e+00 \n", - "SOCS3nRNA2 0.000000e+00 \n", - "SOCS3nRNA3 0.000000e+00 \n", - "SOCS3nRNA4 0.000000e+00 \n", - "SOCS3nRNA5 0.000000e+00 \n", - "SOCS3RNA 0.000000e+00 \n", - "SOCS3 0.000000e+00 \n", - "Epo 3.010998e+07 \n", - "\n", - " concentration particle_number rate particle_number_rate \\\n", - "name \n", - "EpoRJAK2 3.976220e+00 9.578143e+14 -0.314737 -7.581552e+13 \n", - "EpoRpJAK2 0.000000e+00 0.000000e+00 0.314737 7.581552e+13 \n", - "p1EpoRpJAK2 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "p2EpoRpJAK2 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "p12EpoRpJAK2 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "EpoRJAK2_CIS 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "SHP1 2.672510e+01 6.437693e+15 0.000000 0.000000e+00 \n", - "SHP1Act 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "STAT5 7.975350e+01 1.921147e+16 0.000000 0.000000e+00 \n", - "pSTAT5 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "npSTAT5 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "CISnRNA1 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "CISnRNA2 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "CISnRNA3 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "CISnRNA4 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "CISnRNA5 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "CISRNA 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "CIS 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "SOCS3nRNA1 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "SOCS3nRNA2 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "SOCS3nRNA3 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "SOCS3nRNA4 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "SOCS3nRNA5 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "SOCS3RNA 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "SOCS3 0.000000e+00 0.000000e+00 0.000000 0.000000e+00 \n", - "Epo 1.249970e-07 3.010998e+07 0.000000 0.000000e+00 \n", - "\n", - " key sbml_id \n", - "name \n", - "EpoRJAK2 Metabolite_50 EpoRJAK2 \n", - "EpoRpJAK2 Metabolite_51 EpoRpJAK2 \n", - "p1EpoRpJAK2 Metabolite_52 p1EpoRpJAK2 \n", - "p2EpoRpJAK2 Metabolite_53 p2EpoRpJAK2 \n", - "p12EpoRpJAK2 Metabolite_54 p12EpoRpJAK2 \n", - "EpoRJAK2_CIS Metabolite_55 EpoRJAK2_CIS \n", - "SHP1 Metabolite_56 SHP1 \n", - "SHP1Act Metabolite_57 SHP1Act \n", - "STAT5 Metabolite_58 STAT5 \n", - "pSTAT5 Metabolite_59 pSTAT5 \n", - "npSTAT5 Metabolite_60 npSTAT5 \n", - "CISnRNA1 Metabolite_61 CISnRNA1 \n", - "CISnRNA2 Metabolite_62 CISnRNA2 \n", - "CISnRNA3 Metabolite_63 CISnRNA3 \n", - "CISnRNA4 Metabolite_64 CISnRNA4 \n", - "CISnRNA5 Metabolite_65 CISnRNA5 \n", - "CISRNA Metabolite_66 CISRNA \n", - "CIS Metabolite_67 CIS \n", - "SOCS3nRNA1 Metabolite_68 SOCS3nRNA1 \n", - "SOCS3nRNA2 Metabolite_69 SOCS3nRNA2 \n", - "SOCS3nRNA3 Metabolite_70 SOCS3nRNA3 \n", - "SOCS3nRNA4 Metabolite_71 SOCS3nRNA4 \n", - "SOCS3nRNA5 Metabolite_72 SOCS3nRNA5 \n", - "SOCS3RNA Metabolite_73 SOCS3RNA \n", - "SOCS3 Metabolite_74 SOCS3 \n", - "Epo Metabolite_75 Epo " - ] - }, - "execution_count": 12, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "from basico import *\n", - "from basico import biomodels\n", - "\n", - "\n", - "biomodel_id = 'BIOMD0000000861'\n", - "biomodel = load_biomodel(biomodel_id)\n", - "get_species(model=biomodel)" + "# Uncomment if you wish to introspect the model referred below\n", + "# from basico import *\n", + "# from basico import biomodels\n", + "# \n", + "# \n", + "# biomodel_id = 'BIOMD0000000861'\n", + "# biomodel = load_biomodel(biomodel_id)\n", + "# get_species(model=biomodel)" ] }, { "cell_type": "code", - "execution_count": 13, + "execution_count": null, "id": "c24594c6e8229e20", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:28.737875Z", - "start_time": "2024-03-04T16:42:28.733747Z" - }, "collapsed": false }, - "outputs": [ - { - "data": { - "text/html": [ - "
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schemefluxparticle_fluxfunctionkeysbml_idmapping
name
reaction_1EpoRJAK2 -> EpoRpJAK2; Epo SOCS30.1258957.581552e+13Function for reaction_1Reaction_48reaction_1{'Epo': 'Epo', 'EpoRJAK2': 'EpoRJAK2', 'JAK2Ac...
reaction_2EpoRpJAK2 -> EpoRJAK2; SHP1Act0.0000000.000000e+00Function for reaction_2Reaction_49reaction_2{'EpoRpJAK2': 'EpoRpJAK2', 'JAK2EpoRDeaSHP1': ...
reaction_3EpoRpJAK2 -> p1EpoRpJAK2; SOCS30.0000000.000000e+00Function for reaction_3Reaction_50reaction_3{'EpoRActJAK2': 'EpoRActJAK2', 'EpoRpJAK2': 'E...
reaction_4EpoRpJAK2 -> p2EpoRpJAK2; EpoRJAK2_CIS SOCS30.0000000.000000e+00Function for reaction_4Reaction_51reaction_4{'EpoRActJAK2': 'EpoRActJAK2', 'EpoRCISInh': '...
reaction_5p1EpoRpJAK2 -> p12EpoRpJAK2; EpoRJAK2_CIS SOCS30.0000000.000000e+00Function for reaction_5Reaction_52reaction_5{'EpoRActJAK2': 'EpoRActJAK2', 'EpoRCISInh': '...
reaction_6p2EpoRpJAK2 -> p12EpoRpJAK2; SOCS30.0000000.000000e+00Function for reaction_6Reaction_53reaction_6{'EpoRActJAK2': 'EpoRActJAK2', 'SOCS3': 'SOCS3...
reaction_7p1EpoRpJAK2 -> EpoRJAK2; SHP1Act0.0000000.000000e+00Function for reaction_7Reaction_54reaction_7{'JAK2EpoRDeaSHP1': 'JAK2EpoRDeaSHP1', 'SHP1Ac...
reaction_8p2EpoRpJAK2 -> EpoRJAK2; SHP1Act0.0000000.000000e+00Function for reaction_8Reaction_55reaction_8{'JAK2EpoRDeaSHP1': 'JAK2EpoRDeaSHP1', 'SHP1Ac...
reaction_9p12EpoRpJAK2 -> EpoRJAK2; SHP1Act0.0000000.000000e+00Function for reaction_9Reaction_56reaction_9{'JAK2EpoRDeaSHP1': 'JAK2EpoRDeaSHP1', 'SHP1Ac...
reaction_10EpoRJAK2_CIS -> ; p12EpoRpJAK2 p1EpoRpJAK20.0000000.000000e+00Function for reaction_10Reaction_57reaction_10{'EpoRCISRemove': 'EpoRCISRemove', 'EpoRJAK2_C...
reaction_11SHP1 -> SHP1Act; EpoRpJAK2 p12EpoRpJAK2 p1Epo...0.0000000.000000e+00Function for reaction_11Reaction_58reaction_11{'EpoRpJAK2': 'EpoRpJAK2', 'SHP1': 'SHP1', 'SH...
reaction_12SHP1Act -> SHP10.0000000.000000e+00Mass action (irreversible)Reaction_59reaction_12{'k1': 'SHP1Dea', 'substrate': 'SHP1Act'}
reaction_13STAT5 -> pSTAT5; EpoRpJAK2 SOCS3 p12EpoRpJAK2...0.0000000.000000e+00Function for reaction_13Reaction_60reaction_13{'EpoRpJAK2': 'EpoRpJAK2', 'SOCS3': 'SOCS3', '...
reaction_14STAT5 -> pSTAT5; CIS SOCS3 p12EpoRpJAK2 p1Epo...0.0000000.000000e+00Function for reaction_14Reaction_61reaction_14{'CIS': 'CIS', 'CISEqc': 'CISEqc', 'CISInh': '...
reaction_15pSTAT5 -> npSTAT50.0000000.000000e+00Function for reaction_15Reaction_62reaction_15{'STAT5Imp': 'STAT5Imp', 'cyt': 'cyt', 'pSTAT5...
reaction_16npSTAT5 -> STAT50.0000000.000000e+00Function for reaction_16Reaction_63reaction_16{'STAT5Exp': 'STAT5Exp', 'npSTAT5': 'npSTAT5',...
reaction_17= CISnRNA1; npSTAT50.0000000.000000e+00Function for reaction_17Reaction_64reaction_17{'ActD': 'ActD', 'CISRNAEqc': 'CISRNAEqc', 'CI...
reaction_18CISnRNA1 -> CISnRNA20.0000000.000000e+00Mass action (irreversible)Reaction_65reaction_18{'k1': 'CISRNADelay', 'substrate': 'CISnRNA1'}
reaction_19CISnRNA2 -> CISnRNA30.0000000.000000e+00Mass action (irreversible)Reaction_66reaction_19{'k1': 'CISRNADelay', 'substrate': 'CISnRNA2'}
reaction_20CISnRNA3 -> CISnRNA40.0000000.000000e+00Mass action (irreversible)Reaction_67reaction_20{'k1': 'CISRNADelay', 'substrate': 'CISnRNA3'}
reaction_21CISnRNA4 -> CISnRNA50.0000000.000000e+00Mass action (irreversible)Reaction_68reaction_21{'k1': 'CISRNADelay', 'substrate': 'CISnRNA4'}
reaction_22CISnRNA5 -> CISRNA0.0000000.000000e+00Function for reaction_22Reaction_69reaction_22{'CISRNADelay': 'CISRNADelay', 'CISnRNA5': 'CI...
reaction_23CISRNA ->0.0000000.000000e+00Mass action (irreversible)Reaction_70reaction_23{'k1': 'CISRNATurn', 'substrate': 'CISRNA'}
reaction_24-> CIS; CISRNA0.0000000.000000e+00Function for reaction_24Reaction_71reaction_24{'CISEqc': 'CISEqc', 'CISRNA': 'CISRNA', 'CISR...
reaction_25CIS ->0.0000000.000000e+00Mass action (irreversible)Reaction_72reaction_25{'k1': 'CISTurn', 'substrate': 'CIS'}
reaction_26-> CIS0.0000000.000000e+00Function for reaction_26Reaction_73reaction_26{'CISEqc': 'CISEqc', 'CISEqcOE': 'CISEqcOE', '...
reaction_27= SOCS3nRNA1; npSTAT50.0000000.000000e+00Function for reaction_27Reaction_74reaction_27{'ActD': 'ActD', 'SOCS3RNAEqc': 'SOCS3RNAEqc',...
reaction_28SOCS3nRNA1 -> SOCS3nRNA20.0000000.000000e+00Mass action (irreversible)Reaction_75reaction_28{'k1': 'SOCS3RNADelay', 'substrate': 'SOCS3nRN...
reaction_29SOCS3nRNA2 -> SOCS3nRNA30.0000000.000000e+00Mass action (irreversible)Reaction_76reaction_29{'k1': 'SOCS3RNADelay', 'substrate': 'SOCS3nRN...
reaction_30SOCS3nRNA3 -> SOCS3nRNA40.0000000.000000e+00Mass action (irreversible)Reaction_77reaction_30{'k1': 'SOCS3RNADelay', 'substrate': 'SOCS3nRN...
reaction_31SOCS3nRNA4 -> SOCS3nRNA50.0000000.000000e+00Mass action (irreversible)Reaction_78reaction_31{'k1': 'SOCS3RNADelay', 'substrate': 'SOCS3nRN...
reaction_32SOCS3nRNA5 -> SOCS3RNA0.0000000.000000e+00Function for reaction_32Reaction_79reaction_32{'SOCS3RNADelay': 'SOCS3RNADelay', 'SOCS3nRNA5...
reaction_33SOCS3RNA ->0.0000000.000000e+00Mass action (irreversible)Reaction_80reaction_33{'k1': 'SOCS3RNATurn', 'substrate': 'SOCS3RNA'}
reaction_34-> SOCS3; SOCS3RNA0.0000000.000000e+00Function for reaction_34Reaction_81reaction_34{'SOCS3Eqc': 'SOCS3Eqc', 'SOCS3RNA': 'SOCS3RNA...
reaction_35SOCS3 ->0.0000000.000000e+00Mass action (irreversible)Reaction_82reaction_35{'k1': 'SOCS3Turn', 'substrate': 'SOCS3'}
reaction_36-> SOCS30.0000000.000000e+00Function for reaction_36Reaction_83reaction_36{'SOCS3Eqc': 'SOCS3Eqc', 'SOCS3EqcOE': 'SOCS3E...
\n", - "
" - ], - "text/plain": [ - " scheme flux \\\n", - "name \n", - "reaction_1 EpoRJAK2 -> EpoRpJAK2; Epo SOCS3 0.125895 \n", - "reaction_2 EpoRpJAK2 -> EpoRJAK2; SHP1Act 0.000000 \n", - "reaction_3 EpoRpJAK2 -> p1EpoRpJAK2; SOCS3 0.000000 \n", - "reaction_4 EpoRpJAK2 -> p2EpoRpJAK2; EpoRJAK2_CIS SOCS3 0.000000 \n", - "reaction_5 p1EpoRpJAK2 -> p12EpoRpJAK2; EpoRJAK2_CIS SOCS3 0.000000 \n", - "reaction_6 p2EpoRpJAK2 -> p12EpoRpJAK2; SOCS3 0.000000 \n", - "reaction_7 p1EpoRpJAK2 -> EpoRJAK2; SHP1Act 0.000000 \n", - "reaction_8 p2EpoRpJAK2 -> EpoRJAK2; SHP1Act 0.000000 \n", - "reaction_9 p12EpoRpJAK2 -> EpoRJAK2; SHP1Act 0.000000 \n", - "reaction_10 EpoRJAK2_CIS -> ; p12EpoRpJAK2 p1EpoRpJAK2 0.000000 \n", - "reaction_11 SHP1 -> SHP1Act; EpoRpJAK2 p12EpoRpJAK2 p1Epo... 0.000000 \n", - "reaction_12 SHP1Act -> SHP1 0.000000 \n", - "reaction_13 STAT5 -> pSTAT5; EpoRpJAK2 SOCS3 p12EpoRpJAK2... 0.000000 \n", - "reaction_14 STAT5 -> pSTAT5; CIS SOCS3 p12EpoRpJAK2 p1Epo... 0.000000 \n", - "reaction_15 pSTAT5 -> npSTAT5 0.000000 \n", - "reaction_16 npSTAT5 -> STAT5 0.000000 \n", - "reaction_17 = CISnRNA1; npSTAT5 0.000000 \n", - "reaction_18 CISnRNA1 -> CISnRNA2 0.000000 \n", - "reaction_19 CISnRNA2 -> CISnRNA3 0.000000 \n", - "reaction_20 CISnRNA3 -> CISnRNA4 0.000000 \n", - "reaction_21 CISnRNA4 -> CISnRNA5 0.000000 \n", - "reaction_22 CISnRNA5 -> CISRNA 0.000000 \n", - "reaction_23 CISRNA -> 0.000000 \n", - "reaction_24 -> CIS; CISRNA 0.000000 \n", - "reaction_25 CIS -> 0.000000 \n", - "reaction_26 -> CIS 0.000000 \n", - "reaction_27 = SOCS3nRNA1; npSTAT5 0.000000 \n", - "reaction_28 SOCS3nRNA1 -> SOCS3nRNA2 0.000000 \n", - "reaction_29 SOCS3nRNA2 -> SOCS3nRNA3 0.000000 \n", - "reaction_30 SOCS3nRNA3 -> SOCS3nRNA4 0.000000 \n", - "reaction_31 SOCS3nRNA4 -> SOCS3nRNA5 0.000000 \n", - "reaction_32 SOCS3nRNA5 -> SOCS3RNA 0.000000 \n", - "reaction_33 SOCS3RNA -> 0.000000 \n", - "reaction_34 -> SOCS3; SOCS3RNA 0.000000 \n", - "reaction_35 SOCS3 -> 0.000000 \n", - "reaction_36 -> SOCS3 0.000000 \n", - "\n", - " particle_flux function key \\\n", - "name \n", - "reaction_1 7.581552e+13 Function for reaction_1 Reaction_48 \n", - "reaction_2 0.000000e+00 Function for reaction_2 Reaction_49 \n", - "reaction_3 0.000000e+00 Function for reaction_3 Reaction_50 \n", - "reaction_4 0.000000e+00 Function for reaction_4 Reaction_51 \n", - "reaction_5 0.000000e+00 Function for reaction_5 Reaction_52 \n", - "reaction_6 0.000000e+00 Function for reaction_6 Reaction_53 \n", - "reaction_7 0.000000e+00 Function for reaction_7 Reaction_54 \n", - "reaction_8 0.000000e+00 Function for reaction_8 Reaction_55 \n", - "reaction_9 0.000000e+00 Function for reaction_9 Reaction_56 \n", - "reaction_10 0.000000e+00 Function for reaction_10 Reaction_57 \n", - "reaction_11 0.000000e+00 Function for reaction_11 Reaction_58 \n", - "reaction_12 0.000000e+00 Mass action (irreversible) Reaction_59 \n", - "reaction_13 0.000000e+00 Function for reaction_13 Reaction_60 \n", - "reaction_14 0.000000e+00 Function for reaction_14 Reaction_61 \n", - "reaction_15 0.000000e+00 Function for reaction_15 Reaction_62 \n", - "reaction_16 0.000000e+00 Function for reaction_16 Reaction_63 \n", - "reaction_17 0.000000e+00 Function for reaction_17 Reaction_64 \n", - "reaction_18 0.000000e+00 Mass action (irreversible) Reaction_65 \n", - "reaction_19 0.000000e+00 Mass action (irreversible) Reaction_66 \n", - "reaction_20 0.000000e+00 Mass action (irreversible) Reaction_67 \n", - "reaction_21 0.000000e+00 Mass action (irreversible) Reaction_68 \n", - "reaction_22 0.000000e+00 Function for reaction_22 Reaction_69 \n", - "reaction_23 0.000000e+00 Mass action (irreversible) Reaction_70 \n", - "reaction_24 0.000000e+00 Function for reaction_24 Reaction_71 \n", - "reaction_25 0.000000e+00 Mass action (irreversible) Reaction_72 \n", - "reaction_26 0.000000e+00 Function for reaction_26 Reaction_73 \n", - "reaction_27 0.000000e+00 Function for reaction_27 Reaction_74 \n", - "reaction_28 0.000000e+00 Mass action (irreversible) Reaction_75 \n", - "reaction_29 0.000000e+00 Mass action (irreversible) Reaction_76 \n", - "reaction_30 0.000000e+00 Mass action (irreversible) Reaction_77 \n", - "reaction_31 0.000000e+00 Mass action (irreversible) Reaction_78 \n", - "reaction_32 0.000000e+00 Function for reaction_32 Reaction_79 \n", - "reaction_33 0.000000e+00 Mass action (irreversible) Reaction_80 \n", - "reaction_34 0.000000e+00 Function for reaction_34 Reaction_81 \n", - "reaction_35 0.000000e+00 Mass action (irreversible) Reaction_82 \n", - "reaction_36 0.000000e+00 Function for reaction_36 Reaction_83 \n", - "\n", - " sbml_id mapping \n", - "name \n", - "reaction_1 reaction_1 {'Epo': 'Epo', 'EpoRJAK2': 'EpoRJAK2', 'JAK2Ac... \n", - "reaction_2 reaction_2 {'EpoRpJAK2': 'EpoRpJAK2', 'JAK2EpoRDeaSHP1': ... \n", - "reaction_3 reaction_3 {'EpoRActJAK2': 'EpoRActJAK2', 'EpoRpJAK2': 'E... \n", - "reaction_4 reaction_4 {'EpoRActJAK2': 'EpoRActJAK2', 'EpoRCISInh': '... \n", - "reaction_5 reaction_5 {'EpoRActJAK2': 'EpoRActJAK2', 'EpoRCISInh': '... \n", - "reaction_6 reaction_6 {'EpoRActJAK2': 'EpoRActJAK2', 'SOCS3': 'SOCS3... \n", - "reaction_7 reaction_7 {'JAK2EpoRDeaSHP1': 'JAK2EpoRDeaSHP1', 'SHP1Ac... \n", - "reaction_8 reaction_8 {'JAK2EpoRDeaSHP1': 'JAK2EpoRDeaSHP1', 'SHP1Ac... \n", - "reaction_9 reaction_9 {'JAK2EpoRDeaSHP1': 'JAK2EpoRDeaSHP1', 'SHP1Ac... \n", - "reaction_10 reaction_10 {'EpoRCISRemove': 'EpoRCISRemove', 'EpoRJAK2_C... \n", - "reaction_11 reaction_11 {'EpoRpJAK2': 'EpoRpJAK2', 'SHP1': 'SHP1', 'SH... \n", - "reaction_12 reaction_12 {'k1': 'SHP1Dea', 'substrate': 'SHP1Act'} \n", - "reaction_13 reaction_13 {'EpoRpJAK2': 'EpoRpJAK2', 'SOCS3': 'SOCS3', '... \n", - "reaction_14 reaction_14 {'CIS': 'CIS', 'CISEqc': 'CISEqc', 'CISInh': '... \n", - "reaction_15 reaction_15 {'STAT5Imp': 'STAT5Imp', 'cyt': 'cyt', 'pSTAT5... \n", - "reaction_16 reaction_16 {'STAT5Exp': 'STAT5Exp', 'npSTAT5': 'npSTAT5',... \n", - "reaction_17 reaction_17 {'ActD': 'ActD', 'CISRNAEqc': 'CISRNAEqc', 'CI... \n", - "reaction_18 reaction_18 {'k1': 'CISRNADelay', 'substrate': 'CISnRNA1'} \n", - "reaction_19 reaction_19 {'k1': 'CISRNADelay', 'substrate': 'CISnRNA2'} \n", - "reaction_20 reaction_20 {'k1': 'CISRNADelay', 'substrate': 'CISnRNA3'} \n", - "reaction_21 reaction_21 {'k1': 'CISRNADelay', 'substrate': 'CISnRNA4'} \n", - "reaction_22 reaction_22 {'CISRNADelay': 'CISRNADelay', 'CISnRNA5': 'CI... \n", - "reaction_23 reaction_23 {'k1': 'CISRNATurn', 'substrate': 'CISRNA'} \n", - "reaction_24 reaction_24 {'CISEqc': 'CISEqc', 'CISRNA': 'CISRNA', 'CISR... \n", - "reaction_25 reaction_25 {'k1': 'CISTurn', 'substrate': 'CIS'} \n", - "reaction_26 reaction_26 {'CISEqc': 'CISEqc', 'CISEqcOE': 'CISEqcOE', '... \n", - "reaction_27 reaction_27 {'ActD': 'ActD', 'SOCS3RNAEqc': 'SOCS3RNAEqc',... \n", - "reaction_28 reaction_28 {'k1': 'SOCS3RNADelay', 'substrate': 'SOCS3nRN... \n", - "reaction_29 reaction_29 {'k1': 'SOCS3RNADelay', 'substrate': 'SOCS3nRN... \n", - "reaction_30 reaction_30 {'k1': 'SOCS3RNADelay', 'substrate': 'SOCS3nRN... \n", - "reaction_31 reaction_31 {'k1': 'SOCS3RNADelay', 'substrate': 'SOCS3nRN... \n", - "reaction_32 reaction_32 {'SOCS3RNADelay': 'SOCS3RNADelay', 'SOCS3nRNA5... \n", - "reaction_33 reaction_33 {'k1': 'SOCS3RNATurn', 'substrate': 'SOCS3RNA'} \n", - "reaction_34 reaction_34 {'SOCS3Eqc': 'SOCS3Eqc', 'SOCS3RNA': 'SOCS3RNA... \n", - "reaction_35 reaction_35 {'k1': 'SOCS3Turn', 'substrate': 'SOCS3'} \n", - "reaction_36 reaction_36 {'SOCS3Eqc': 'SOCS3Eqc', 'SOCS3EqcOE': 'SOCS3E... " - ] - }, - "execution_count": 13, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ - "reaction_names = get_reactions(model=biomodel)\n", - "\n", - "reaction_names" + "# reaction_names = get_reactions(model=biomodel)\n", + "# \n", + "# reaction_names" ] }, { "cell_type": "code", - "execution_count": 14, + "execution_count": null, "id": "454db50d61220bc5", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:28.738709Z", - "start_time": "2024-03-04T16:42:28.736620Z" - }, "collapsed": false }, "outputs": [], @@ -2218,13 +335,9 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": null, "id": "bd6781fe4a749c29", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:28.742401Z", - "start_time": "2024-03-04T16:42:28.739543Z" - }, "collapsed": false }, "outputs": [], @@ -2236,73 +349,24 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": null, "id": "e414174a2d6d331b", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:32.179350Z", - "start_time": "2024-03-04T16:42:32.175949Z" - }, "collapsed": false }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "{ 'global_parameter_changes': [],\n", - " 'reaction_changes': [ { 'parameter_changes': [ { 'parameter_name': 'EpoRpRJAK2',\n", - " 'value': 21312.2},\n", - " { 'parameter_name': 'EpoRJAK2',\n", - " 'value': 21312.2}],\n", - " 'reaction_name': 'reaction_1',\n", - " 'reaction_scheme': None},\n", - " { 'parameter_changes': [],\n", - " 'reaction_name': 'reaction_11',\n", - " 'reaction_scheme': 'A + B -> C'}],\n", - " 'species_changes': []}\n" - ] - } - ], + "outputs": [], "source": [ "pp(biomodel_process_changes.model_dump())" ] }, { "cell_type": "code", - "execution_count": 17, + "execution_count": null, "id": "9de88bc52fb9a164", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:42:32.876207Z", - "start_time": "2024-03-04T16:42:32.872898Z" - }, "collapsed": false }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "{ 'model_changes': { 'global_parameter_changes': [],\n", - " 'reaction_changes': [ { 'parameter_changes': [ { 'parameter_name': 'EpoRpRJAK2',\n", - " 'value': 21312.2},\n", - " { 'parameter_name': 'EpoRJAK2',\n", - " 'value': 21312.2}],\n", - " 'reaction_name': 'reaction_1',\n", - " 'reaction_scheme': None},\n", - " { 'parameter_changes': [],\n", - " 'reaction_name': 'reaction_11',\n", - " 'reaction_scheme': 'A + B -> C'}],\n", - " 'species_changes': []},\n", - " 'model_id': 'BIOMD0000000861',\n", - " 'model_language': 'sbml',\n", - " 'model_name': 'composite_from_biomodel',\n", - " 'model_source': {'value': 'BIOMD0000000861'},\n", - " 'model_units': None}\n" - ] - } - ], + "outputs": [], "source": [ "biomodel_process_model = Model(\n", " model_id=biomodel_id,\n", @@ -2316,45 +380,12 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": null, "id": "25ba11c1e1e75f94", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:43:56.030421Z", - "start_time": "2024-03-04T16:43:56.025326Z" - }, "collapsed": false }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "{ 'method': 'directMethod',\n", - " 'model': { 'model_changes': { 'global_parameter_changes': [],\n", - " 'reaction_changes': [ { 'parameter_changes': [ { 'parameter_name': 'EpoRpRJAK2',\n", - " 'value': 21312.2},\n", - " { 'parameter_name': 'EpoRJAK2',\n", - " 'value': 21312.2}],\n", - " 'reaction_name': 'reaction_1',\n", - " 'reaction_scheme': None},\n", - " { 'parameter_changes': [],\n", - " 'reaction_name': 'reaction_11',\n", - " 'reaction_scheme': 'A '\n", - " '+ '\n", - " 'B '\n", - " '-> '\n", - " 'C'}],\n", - " 'species_changes': []},\n", - " 'model_id': 'BIOMD0000000861',\n", - " 'model_language': 'sbml',\n", - " 'model_name': 'composite_from_biomodel',\n", - " 'model_source': {'value': 'BIOMD0000000861'},\n", - " 'model_units': None},\n", - " 'process_name': 'copasi_process_from_biomodel'}\n" - ] - } - ], + "outputs": [], "source": [ "biomodel_process_config = CopasiProcessConfigSchema(\n", " process_name='copasi_process_from_biomodel',\n", @@ -2378,22 +409,18 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": null, "id": "4c3f073b10e2dcc0", "metadata": { - "ExecuteTime": { - "end_time": "2024-03-04T16:47:41.077497Z", - "start_time": "2024-03-04T16:47:41.072238Z" - }, "collapsed": false }, "outputs": [], "source": [ - "# b[biomodel_process_config.process_name].add_process(\n", - "# name='CopasiProcess',\n", - "# model=biomodel_process_config.model,\n", - "# method=biomodel_process_config.method\n", - "# )" + "b[biomodel_process_config.process_name].add_process(\n", + " name='CopasiProcess',\n", + " model=biomodel_process_config.model,\n", + " method=biomodel_process_config.method\n", + ")" ] }, {