diff --git a/biosimulator_processes/utils.py b/biosimulator_processes/utils.py index c40e2e851..072627ac2 100644 --- a/biosimulator_processes/utils.py +++ b/biosimulator_processes/utils.py @@ -45,7 +45,7 @@ def generate_copasi_process_emitter_schema(): ) -def generate_composite_copasi_process_instance(instance_name: str, config: Dict, add_emitter: bool = True) -> Dict: +def generate_single_copasi_process_instance(instance_name: str, config: Dict, add_emitter: bool = True) -> Dict: """Generate an instance of a single copasi process which is named `instance_name` and configured by `config` formatted to the process bigraph Composite API. @@ -143,11 +143,39 @@ def generate_parameter_scan_instance( return instance +def generate_copasi_parameter_scan_instance( + num_iterations: int, + entry_config: Dict, + # *parameters +): + # TODO: select parameters + parameter_scan_instance = {} + origin_value = 3.00 + for n in range(num_iterations): + iteration_model_config = generate_sed_model_config_schema( + entrypoint={'biomodel_id': 'BIOMD0000000051'}, + species_changes={'Extracellular Glucose': {'initial_concentration': origin_value**n}}, + parameter_changes={'catp': {'initial_value': (origin_value - n)**n}} + ) + iteration_instance = generate_single_copasi_process_instance( + instance_name=f'copasi_{n}', + config=iteration_model_config + ) + for iter_name, iter_config in iteration_instance: + parameter_scan_instance[iter_name] = iteration_instance + + emitter_schema = generate_emitter_schema(floating_species='tree[float]', time='float') + parameter_scan_instance['emitter'] = emitter_schema + + return parameter_scan_instance + + + def generate_sed_model_config_schema( entrypoint: Dict, species_changes: Dict, parameter_changes: Dict, - reaction_changes: Dict + reaction_changes: Dict = None ) -> Dict: """ Args: @@ -163,7 +191,13 @@ def generate_sed_model_config_schema( 'reaction_scheme': 'A -> B' } - + Example: + sed_model = sed_schema( + entrypoint={'biomodel_id': 'BIOMD0000000051'}, + species_changes={'Extracellular Glucose': {'initial_concentration': 5.00}}, + parameter_changes={'catp': {'initial_value': 100.00}}, + reaction_changes={'Aldolase': {'scheme': 'A -> B'}} + ) """ instance_schema = { 'model': { @@ -186,5 +220,5 @@ def generate_sed_model_config_schema( return instance_schema -def perturb_parameter(param: str, degree: float): +def perturb_parameter(param: str, degree: float, config: Dict): pass diff --git a/notebooks/copasi_process_composer.ipynb b/notebooks/copasi_process_composer.ipynb index 124d717de..95eaeb449 100644 --- a/notebooks/copasi_process_composer.ipynb +++ b/notebooks/copasi_process_composer.ipynb @@ -16,8 +16,8 @@ "id": "initial_id", "metadata": { "ExecuteTime": { - "end_time": "2024-02-28T22:21:50.630537Z", - "start_time": "2024-02-28T22:21:50.627788Z" + "end_time": "2024-02-29T00:24:50.842140Z", + "start_time": "2024-02-29T00:24:50.838759Z" } }, "outputs": [], @@ -34,8 +34,8 @@ "metadata": { "collapsed": false, "ExecuteTime": { - "end_time": "2024-02-28T22:21:52.425406Z", - "start_time": "2024-02-28T22:21:50.700424Z" + "end_time": "2024-02-29T00:24:54.475947Z", + "start_time": "2024-02-29T00:24:52.257781Z" } }, "outputs": [ @@ -65,7 +65,113 @@ "metadata": { "collapsed": false }, - "id": "241f9f2d915e857c" + "id": "667d704c09df5e9b" + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": " compartment type unit \\\nname \nPhosphoenol pyruvate cytosol reactions mmol/l \nExtracellular Glucose extracellular reactions mmol/l \nGlucose-6-Phosphate cytosol reactions mmol/l \nPyruvate cytosol reactions mmol/l \nFructose-6-Phosphate cytosol reactions mmol/l \nGlucose-1-Phosphate cytosol reactions mmol/l \n6-Phosphogluconate cytosol reactions mmol/l \nFructose-1,6-bisphosphate cytosol reactions mmol/l \nsedoheptulose-7-phosphate cytosol reactions mmol/l \nGlyceraldehyde-3-Phosphate cytosol reactions mmol/l \nErythrose-4-phosphate cytosol reactions mmol/l \nXylulose-5-phosphate cytosol reactions mmol/l \nRibose-5-phosphate cytosol reactions mmol/l \nDihydroxyacetonephosphate cytosol reactions mmol/l \n1,3-diphosphosphoglycerate cytosol reactions mmol/l \n3-Phosphoglycerate cytosol reactions mmol/l \n2-Phosphoglycerate cytosol reactions mmol/l \nRibulose-5-phosphate cytosol reactions mmol/l \n\n initial_concentration initial_particle_number \\\nname \nPhosphoenol pyruvate 2.670 1.607912e+21 \nExtracellular Glucose 2.000 1.204428e+21 \nGlucose-6-Phosphate 3.480 2.095705e+21 \nPyruvate 2.670 1.607912e+21 \nFructose-6-Phosphate 0.600 3.613284e+20 \nGlucose-1-Phosphate 0.653 3.932458e+20 \n6-Phosphogluconate 0.808 4.865890e+20 \nFructose-1,6-bisphosphate 0.272 1.638022e+20 \nsedoheptulose-7-phosphate 0.276 1.662111e+20 \nGlyceraldehyde-3-Phosphate 0.218 1.312827e+20 \nErythrose-4-phosphate 0.098 5.901698e+19 \nXylulose-5-phosphate 0.138 8.310554e+19 \nRibose-5-phosphate 0.398 2.396812e+20 \nDihydroxyacetonephosphate 0.167 1.005698e+20 \n1,3-diphosphosphoglycerate 0.008 4.817713e+18 \n3-Phosphoglycerate 2.130 1.282716e+21 \n2-Phosphoglycerate 0.399 2.402834e+20 \nRibulose-5-phosphate 0.111 6.684576e+19 \n\n initial_expression expression concentration \\\nname \nPhosphoenol pyruvate 2.670 \nExtracellular Glucose 2.000 \nGlucose-6-Phosphate 3.480 \nPyruvate 2.670 \nFructose-6-Phosphate 0.600 \nGlucose-1-Phosphate 0.653 \n6-Phosphogluconate 0.808 \nFructose-1,6-bisphosphate 0.272 \nsedoheptulose-7-phosphate 0.276 \nGlyceraldehyde-3-Phosphate 0.218 \nErythrose-4-phosphate 0.098 \nXylulose-5-phosphate 0.138 \nRibose-5-phosphate 0.398 \nDihydroxyacetonephosphate 0.167 \n1,3-diphosphosphoglycerate 0.008 \n3-Phosphoglycerate 2.130 \n2-Phosphoglycerate 0.399 \nRibulose-5-phosphate 0.111 \n\n particle_number rate \\\nname \nPhosphoenol pyruvate 1.607912e+21 -6.037777e+00 \nExtracellular Glucose 1.204428e+21 -9.294452e-02 \nGlucose-6-Phosphate 2.095705e+21 6.037499e+00 \nPyruvate 1.607912e+21 6.037777e+00 \nFructose-6-Phosphate 3.613284e+20 -1.153453e-03 \nGlucose-1-Phosphate 3.932458e+20 -4.253893e-05 \n6-Phosphogluconate 4.865890e+20 -2.316249e-04 \nFructose-1,6-bisphosphate 1.638022e+20 1.133577e-03 \nsedoheptulose-7-phosphate 1.662111e+20 -1.956809e-11 \nGlyceraldehyde-3-Phosphate 1.312827e+20 -1.675967e-04 \nErythrose-4-phosphate 5.901698e+19 2.418223e-11 \nXylulose-5-phosphate 8.310554e+19 -8.786570e-12 \nRibose-5-phosphate 2.396812e+20 -5.827867e-12 \nDihydroxyacetonephosphate 1.005698e+20 -7.240676e-10 \n1,3-diphosphosphoglycerate 4.817713e+18 5.839285e-01 \n3-Phosphoglycerate 1.282716e+21 -5.489045e-01 \n2-Phosphoglycerate 2.402834e+20 -3.485382e-02 \nRibulose-5-phosphate 6.684576e+19 8.275300e-04 \n\n particle_number_rate key sbml_id \nname \nPhosphoenol pyruvate -3.636034e+21 Metabolite_0 cpep \nExtracellular Glucose -5.597250e+19 Metabolite_1 cglcex \nGlucose-6-Phosphate 3.635867e+21 Metabolite_2 cg6p \nPyruvate 3.636034e+21 Metabolite_3 cpyr \nFructose-6-Phosphate -6.946258e+17 Metabolite_4 cf6p \nGlucose-1-Phosphate -2.561754e+16 Metabolite_5 cg1p \n6-Phosphogluconate -1.394878e+17 Metabolite_6 cpg \nFructose-1,6-bisphosphate 6.826562e+17 Metabolite_7 cfdp \nsedoheptulose-7-phosphate -1.178418e+10 Metabolite_8 csed7p \nGlyceraldehyde-3-Phosphate -1.009291e+17 Metabolite_9 cgap \nErythrose-4-phosphate 1.456288e+10 Metabolite_10 ce4p \nXylulose-5-phosphate -5.291396e+09 Metabolite_11 cxyl5p \nRibose-5-phosphate -3.509623e+09 Metabolite_12 crib5p \nDihydroxyacetonephosphate -4.360437e+11 Metabolite_13 cdhap \n1,3-diphosphosphoglycerate 3.516500e+20 Metabolite_14 cpgp \n3-Phosphoglycerate -3.305580e+20 Metabolite_15 cpg3 \n2-Phosphoglycerate -2.098946e+19 Metabolite_16 cpg2 \nRibulose-5-phosphate 4.983502e+17 Metabolite_17 cribu5p ", + "text/html": "
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compartmenttypeunitinitial_concentrationinitial_particle_numberinitial_expressionexpressionconcentrationparticle_numberrateparticle_number_ratekeysbml_id
name
Phosphoenol pyruvatecytosolreactionsmmol/l2.6701.607912e+212.6701.607912e+21-6.037777e+00-3.636034e+21Metabolite_0cpep
Extracellular Glucoseextracellularreactionsmmol/l2.0001.204428e+212.0001.204428e+21-9.294452e-02-5.597250e+19Metabolite_1cglcex
Glucose-6-Phosphatecytosolreactionsmmol/l3.4802.095705e+213.4802.095705e+216.037499e+003.635867e+21Metabolite_2cg6p
Pyruvatecytosolreactionsmmol/l2.6701.607912e+212.6701.607912e+216.037777e+003.636034e+21Metabolite_3cpyr
Fructose-6-Phosphatecytosolreactionsmmol/l0.6003.613284e+200.6003.613284e+20-1.153453e-03-6.946258e+17Metabolite_4cf6p
Glucose-1-Phosphatecytosolreactionsmmol/l0.6533.932458e+200.6533.932458e+20-4.253893e-05-2.561754e+16Metabolite_5cg1p
6-Phosphogluconatecytosolreactionsmmol/l0.8084.865890e+200.8084.865890e+20-2.316249e-04-1.394878e+17Metabolite_6cpg
Fructose-1,6-bisphosphatecytosolreactionsmmol/l0.2721.638022e+200.2721.638022e+201.133577e-036.826562e+17Metabolite_7cfdp
sedoheptulose-7-phosphatecytosolreactionsmmol/l0.2761.662111e+200.2761.662111e+20-1.956809e-11-1.178418e+10Metabolite_8csed7p
Glyceraldehyde-3-Phosphatecytosolreactionsmmol/l0.2181.312827e+200.2181.312827e+20-1.675967e-04-1.009291e+17Metabolite_9cgap
Erythrose-4-phosphatecytosolreactionsmmol/l0.0985.901698e+190.0985.901698e+192.418223e-111.456288e+10Metabolite_10ce4p
Xylulose-5-phosphatecytosolreactionsmmol/l0.1388.310554e+190.1388.310554e+19-8.786570e-12-5.291396e+09Metabolite_11cxyl5p
Ribose-5-phosphatecytosolreactionsmmol/l0.3982.396812e+200.3982.396812e+20-5.827867e-12-3.509623e+09Metabolite_12crib5p
Dihydroxyacetonephosphatecytosolreactionsmmol/l0.1671.005698e+200.1671.005698e+20-7.240676e-10-4.360437e+11Metabolite_13cdhap
1,3-diphosphosphoglyceratecytosolreactionsmmol/l0.0084.817713e+180.0084.817713e+185.839285e-013.516500e+20Metabolite_14cpgp
3-Phosphoglyceratecytosolreactionsmmol/l2.1301.282716e+212.1301.282716e+21-5.489045e-01-3.305580e+20Metabolite_15cpg3
2-Phosphoglyceratecytosolreactionsmmol/l0.3992.402834e+200.3992.402834e+20-3.485382e-02-2.098946e+19Metabolite_16cpg2
Ribulose-5-phosphatecytosolreactionsmmol/l0.1116.684576e+190.1116.684576e+198.275300e-044.983502e+17Metabolite_17cribu5p
\n
" + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from biosimulator_processes.utils import generate_sed_model_config_schema as sed_schema, fetch_biomodel\n", + "\n", + "\n", + "model = fetch_biomodel('BIOMD0000000051')\n", + "\n", + "get_species(model=model)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-02-29T00:29:56.393246Z", + "start_time": "2024-02-29T00:29:54.094171Z" + } + }, + "id": "241f9f2d915e857c", + "execution_count": 3 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": " type unit initial_value initial_expression \\\nname \ncatp assignment mmol/l 4.270000 \ncadp assignment mmol/l 0.582000 \ncamp assignment mmol/l 0.954783 \ncnadp assignment mmol/l 0.196759 \ncnadph assignment mmol/l 0.062000 \ncnad assignment mmol/l 1.464399 \ncnadh assignment mmol/l 0.093400 \n\n expression value rate \\\nname \ncatp 4.2699999999999996 - 4.1630000000000003 * ( Ti... 4.270000 NaN \ncadp 0.58199999999999996 + 1.73 * 2.730999999999999... 0.582000 NaN \ncamp 0.123 + 7.25 * ( Time / ( 7.25 + 1.47 * Time +... 0.954783 NaN \ncnadp 0.159 - 0.0055399999999999998 * ( Time / ( 2.7... 0.196759 NaN \ncnadph 0.062 + 0.33200000000000002 * 2.718 ^ ( - 0.46... 0.062000 NaN \ncnad 1.3140000000000001 + 1.3140000000000001 * 2.73... 1.464399 NaN \ncnadh 0.093399999999999997 + 0.0011100000000000001 *... 0.093400 NaN \n\n key sbml_id \nname \ncatp ModelValue_0 catp \ncadp ModelValue_1 cadp \ncamp ModelValue_2 camp \ncnadp ModelValue_3 cnadp \ncnadph ModelValue_4 cnadph \ncnad ModelValue_5 cnad \ncnadh ModelValue_6 cnadh ", + "text/html": "
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typeunitinitial_valueinitial_expressionexpressionvalueratekeysbml_id
name
catpassignmentmmol/l4.2700004.2699999999999996 - 4.1630000000000003 * ( Ti...4.270000NaNModelValue_0catp
cadpassignmentmmol/l0.5820000.58199999999999996 + 1.73 * 2.730999999999999...0.582000NaNModelValue_1cadp
campassignmentmmol/l0.9547830.123 + 7.25 * ( Time / ( 7.25 + 1.47 * Time +...0.954783NaNModelValue_2camp
cnadpassignmentmmol/l0.1967590.159 - 0.0055399999999999998 * ( Time / ( 2.7...0.196759NaNModelValue_3cnadp
cnadphassignmentmmol/l0.0620000.062 + 0.33200000000000002 * 2.718 ^ ( - 0.46...0.062000NaNModelValue_4cnadph
cnadassignmentmmol/l1.4643991.3140000000000001 + 1.3140000000000001 * 2.73...1.464399NaNModelValue_5cnad
cnadhassignmentmmol/l0.0934000.093399999999999997 + 0.0011100000000000001 *...0.093400NaNModelValue_6cnadh
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" + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "get_parameters(model=model)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-02-29T00:30:16.020830Z", + "start_time": "2024-02-29T00:30:16.017281Z" + } + }, + "id": "15cf815bdebd8ea9", + "execution_count": 4 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": " scheme \\\nname \nPhosphotransferase system \"Extracellular Glucose\" + 65 * \"Phosphoenol py... \nGlucose-6-phosphate isomerase Glucose-6-Phosphate = Fructose-6-Phosphate; 6... \nPhosphoglucomutase Glucose-6-Phosphate = Glucose-1-Phosphate \nGlucose-6-phosphate dehydrogenase Glucose-6-Phosphate = 6-Phosphogluconate \nPhosphofructokinase Fructose-6-Phosphate = Fructose-1,6-bisphospha... \nTransaldolase Glyceraldehyde-3-Phosphate + sedoheptulose-7-p... \nTransketolase a Ribose-5-phosphate + Xylulose-5-phosphate = Gl... \nTransketolase b Erythrose-4-phosphate + Xylulose-5-phosphate =... \nMureine synthesis 2 * Fructose-6-Phosphate = \nAldolase Fructose-1,6-bisphosphate = Dihydroxyacetoneph... \nGlyceraldehyde-3-phosphate dehydrogenase Glyceraldehyde-3-Phosphate = 1,3-diphosphospho... \nTriosephosphate isomerase Dihydroxyacetonephosphate = Glyceraldehyde-3-P... \nTryptophan synthesis = Pyruvate + Glyceraldehyde-3-Phosphate \nGlycerol-3-phosphate dehydrogenase Dihydroxyacetonephosphate = \nPhosphoglycerate kinase 1,3-diphosphosphoglycerate = 3-Phosphoglycerate \nSerine synthesis 3-Phosphoglycerate = \nPhosphoglycerate mutase 3-Phosphoglycerate = 2-Phosphoglycerate \nEnolase 2-Phosphoglycerate = \"Phosphoenol pyruvate\" \nPyruvate kinase \"Phosphoenol pyruvate\" = Pyruvate; Fructose-1... \nPEP carboxylase \"Phosphoenol pyruvate\" = ; Fructose-1,6-bisph... \nSynthesis 1 \"Phosphoenol pyruvate\" = \nSynthesis 2 Pyruvate = \nDAHP synthesis Erythrose-4-phosphate + \"Phosphoenol pyruvate\" = \nPyruvate dehydrogenase Pyruvate = \nMethionine synthesis = Pyruvate \n6-Phosphogluconate dehydrogenase 6-Phosphogluconate = Ribulose-5-phosphate \nRibose-phosphate isomerase Ribulose-5-phosphate = Ribose-5-phosphate \nRibulose-phosphate epimerase Ribulose-5-phosphate = Xylulose-5-phosphate \nRibose phosphate pyrophosphokinase Ribose-5-phosphate = \nGlucose-1-phosphate adenyltransferase Glucose-1-Phosphate = ; Fructose-1,6-bisphosp... \nG6P degradation Glucose-6-Phosphate = \nF6P degradation Fructose-6-Phosphate = \nFDP degradation Fructose-1,6-bisphosphate = \nGAP degradation Glyceraldehyde-3-Phosphate = \nDHAP degradation Dihydroxyacetonephosphate = \nPGP degradation 1,3-diphosphosphoglycerate = \nPG3 degradation 3-Phosphoglycerate = \nPG2 degradation 2-Phosphoglycerate = \nPEP degradation \"Phosphoenol pyruvate\" = \nRibu5P dilution Ribulose-5-phosphate = \nRib5P dilution Ribose-5-phosphate = \nXYL5P dilution Xylulose-5-phosphate = \nSED7P dilution sedoheptulose-7-phosphate = \nPyruvate dilution Pyruvate = \nPG dilution 6-Phosphogluconate = \nE4P dilution Erythrose-4-phosphate = \nGLP dilution Glucose-1-Phosphate = \nExtracellular glucose kinetics = \"Extracellular Glucose\" \n\n flux particle_flux \\\nname \nPhosphotransferase system 9.597360e-02 5.779665e+19 \nGlucose-6-phosphate isomerase 5.837679e-02 3.515532e+19 \nPhosphoglucomutase 2.292288e-03 1.380448e+18 \nGlucose-6-phosphate dehydrogenase 1.400197e-01 8.432183e+19 \nPhosphofructokinase 1.423843e-01 8.574585e+19 \nTransaldolase 4.531300e-02 2.728813e+19 \nTransketolase a 4.532067e-02 2.729275e+19 \nTransketolase b 3.843200e-02 2.314429e+19 \nMureine synthesis 4.371100e-04 2.632338e+17 \nAldolase 1.412432e-01 8.505864e+19 \nGlyceraldehyde-3-phosphate dehydrogenase 3.204571e-01 1.929838e+20 \nTriosephosphate isomerase 1.395757e-01 8.405442e+19 \nTryptophan synthesis 1.037000e-03 6.244960e+17 \nGlycerol-3-phosphate dehydrogenase 1.662906e-03 1.001425e+18 \nPhosphoglycerate kinase -2.634717e-01 -1.586664e+20 \nSerine synthesis 1.749738e-02 1.053717e+19 \nPhosphoglycerate mutase 2.678762e-01 1.613188e+20 \nEnolase 3.027189e-01 1.823016e+20 \nPyruvate kinase 3.785586e-02 2.279733e+19 \nPEP carboxylase 4.318788e-02 2.600835e+19 \nSynthesis 1 1.421500e-02 8.560473e+18 \nSynthesis 2 5.355900e-02 3.225398e+19 \nDAHP synthesis 6.878276e-03 4.142194e+18 \nPyruvate dehydrogenase 1.880300e-01 1.132343e+20 \nMethionine synthesis 2.262700e-03 1.362630e+18 \n6-Phosphogluconate dehydrogenase 1.402289e-01 8.444779e+19 \nRibose-phosphate isomerase 5.564174e-02 3.350824e+19 \nRibulose-phosphate epimerase 8.375651e-02 5.043935e+19 \nRibose phosphate pyrophosphokinase 1.031000e-02 6.208827e+18 \nGlucose-1-phosphate adenyltransferase 2.316673e-03 1.395133e+18 \nG6P degradation 9.674400e-05 5.826060e+16 \nF6P degradation 1.668000e-05 1.004493e+16 \nFDP degradation 7.561600e-06 4.553702e+15 \nGAP degradation 6.060400e-06 3.649658e+15 \nDHAP degradation 4.642600e-06 2.795839e+15 \nPGP degradation 2.224000e-07 1.339324e+14 \nPG3 degradation 5.921400e-05 3.565950e+16 \nPG2 degradation 1.109220e-05 6.679879e+15 \nPEP degradation 7.422600e-05 4.469994e+16 \nRibu5P dilution 3.085800e-06 1.858312e+15 \nRib5P dilution 1.106440e-05 6.663137e+15 \nXYL5P dilution 3.836400e-06 2.310334e+15 \nSED7P dilution 7.672800e-06 4.620668e+15 \nPyruvate dilution 7.422600e-05 4.469994e+16 \nPG dilution 2.246240e-05 1.352717e+16 \nE4P dilution 2.724400e-06 1.640672e+15 \nGLP dilution 1.815340e-05 1.093223e+16 \nExtracellular glucose kinetics 3.029088e-03 1.824159e+18 \n\n function \\\nname \nPhosphotransferase system Function for Phosphotransferase system \nGlucose-6-phosphate isomerase Function for Glucose-6-phosphate isomerase \nPhosphoglucomutase Function for Phosphoglucomutase \nGlucose-6-phosphate dehydrogenase Function for Glucose-6-phosphate dehydrogenase \nPhosphofructokinase Function for Phosphofructokinase \nTransaldolase Function for Transaldolase \nTransketolase a Function for Transketolase a \nTransketolase b Function for Transketolase b \nMureine synthesis Constant flux (reversible) \nAldolase Function for Aldolase \nGlyceraldehyde-3-phosphate dehydrogenase Function for Glyceraldehyde-3-phosphate dehydr... \nTriosephosphate isomerase Function for Triosephosphate isomerase \nTryptophan synthesis Constant flux (reversible) \nGlycerol-3-phosphate dehydrogenase Function for Glycerol-3-phosphate dehydrogenase \nPhosphoglycerate kinase Function for Phosphoglycerate kinase \nSerine synthesis Function for Serine synthesis \nPhosphoglycerate mutase Function for Phosphoglycerate mutase \nEnolase Function for Enolase \nPyruvate kinase Function for Pyruvate kinase \nPEP carboxylase Function for PEP carboxylase \nSynthesis 1 Function for Synthesis 1 \nSynthesis 2 Function for Synthesis 2 \nDAHP synthesis Function for DAHP synthesis \nPyruvate dehydrogenase Function for Pyruvate dehydrogenase \nMethionine synthesis Constant flux (reversible) \n6-Phosphogluconate dehydrogenase Function for 6-Phosphogluconate dehydrogenase \nRibose-phosphate isomerase Function for Ribose-phosphate isomerase \nRibulose-phosphate epimerase Function for Ribulose-phosphate epimerase \nRibose phosphate pyrophosphokinase Function for Ribose phosphate pyrophosphokinase \nGlucose-1-phosphate adenyltransferase Function for Glucose-1-phosphate adenyltransfe... \nG6P degradation Function for G6P degradation \nF6P degradation Function for F6P degradation \nFDP degradation Function for FDP degradation \nGAP degradation Function for GAP degradation \nDHAP degradation Function for DHAP degradation \nPGP degradation Function for PGP degradation \nPG3 degradation Function for PG3 degradation \nPG2 degradation Function for PG2 degradation \nPEP degradation Function for PEP degradation \nRibu5P dilution Function for Ribu5P dilution \nRib5P dilution Function for Rib5P dilution \nXYL5P dilution Function for XYL5P dilution \nSED7P dilution Function for SED7P dilution \nPyruvate dilution Function for Pyruvate dilution \nPG dilution Function for PG dilution \nE4P dilution Function for E4P dilution \nGLP dilution Function for GLP dilution \nExtracellular glucose kinetics Function for Extracellular glucose kinetics \n\n key sbml_id \\\nname \nPhosphotransferase system Reaction_0 vPTS \nGlucose-6-phosphate isomerase Reaction_1 vPGI \nPhosphoglucomutase Reaction_2 vPGM \nGlucose-6-phosphate dehydrogenase Reaction_3 vG6PDH \nPhosphofructokinase Reaction_4 vPFK \nTransaldolase Reaction_5 vTA \nTransketolase a Reaction_6 vTKA \nTransketolase b Reaction_7 vTKB \nMureine synthesis Reaction_8 vMURSyNTH \nAldolase Reaction_9 vALDO \nGlyceraldehyde-3-phosphate dehydrogenase Reaction_10 vGAPDH \nTriosephosphate isomerase Reaction_11 vTIS \nTryptophan synthesis Reaction_12 vTRPSYNTH \nGlycerol-3-phosphate dehydrogenase Reaction_13 vG3PDH \nPhosphoglycerate kinase Reaction_14 vPGK \nSerine synthesis Reaction_15 vsersynth \nPhosphoglycerate mutase Reaction_16 vrpGluMu \nEnolase Reaction_17 vENO \nPyruvate kinase Reaction_18 vPK \nPEP carboxylase Reaction_19 vpepCxylase \nSynthesis 1 Reaction_20 vSynth1 \nSynthesis 2 Reaction_21 vSynth2 \nDAHP synthesis Reaction_22 vDAHPS \nPyruvate dehydrogenase Reaction_23 vPDH \nMethionine synthesis Reaction_24 vMethSynth \n6-Phosphogluconate dehydrogenase Reaction_25 vPGDH \nRibose-phosphate isomerase Reaction_26 vR5PI \nRibulose-phosphate epimerase Reaction_27 vRu5P \nRibose phosphate pyrophosphokinase Reaction_28 vPPK \nGlucose-1-phosphate adenyltransferase Reaction_29 vG1PAT \nG6P degradation Reaction_30 vG6P \nF6P degradation Reaction_31 vf6P \nFDP degradation Reaction_32 vfdP \nGAP degradation Reaction_33 vGAP \nDHAP degradation Reaction_34 vDHAP \nPGP degradation Reaction_35 vPGP \nPG3 degradation Reaction_36 vPG3 \nPG2 degradation Reaction_37 vpg2 \nPEP degradation Reaction_38 vPEP \nRibu5P dilution Reaction_39 vRibu5p \nRib5P dilution Reaction_40 vRIB5P \nXYL5P dilution Reaction_41 vXYL5P \nSED7P dilution Reaction_42 vSED7P \nPyruvate dilution Reaction_43 vpyr \nPG dilution Reaction_44 vPG \nE4P dilution Reaction_45 vE4P \nGLP dilution Reaction_46 vGLP \nExtracellular glucose kinetics Reaction_47 vEXTER \n\n mapping \nname \nPhosphotransferase system {'KPTSa1': 3082.3, 'KPTSa2': 0.01, 'KPTSa3': 2... \nGlucose-6-phosphate isomerase {'KPGIeq': 0.1725, 'KPGIf6p': 0.266, 'KPGIf6pp... \nPhosphoglucomutase {'KPGMeq': 0.196, 'KPGMg1p': 0.0136, 'KPGMg6p'... \nGlucose-6-phosphate dehydrogenase {'KG6PDHg6p': 14.4, 'KG6PDHnadp': 0.0246, 'KG6... \nPhosphofructokinase {'KPFKadpa': 128.0, 'KPFKadpb': 3.89, 'KPFKadp... \nTransaldolase {'KTAeq': 1.05, 'ce4p': 'Erythrose-4-phosphate... \nTransketolase a {'KTKaeq': 1.2, 'cgap': 'Glyceraldehyde-3-Phos... \nTransketolase b {'KTKbeq': 10.0, 'ce4p': 'Erythrose-4-phosphat... \nMureine synthesis {'v': 0.00043711} \nAldolase {'VALDOblf': 2.0, 'cdhap': 'Dihydroxyacetoneph... \nGlyceraldehyde-3-phosphate dehydrogenase {'KGAPDHeq': 0.63, 'KGAPDHgap': 0.683, 'KGAPDH... \nTriosephosphate isomerase {'cdhap': 'Dihydroxyacetonephosphate', 'cgap':... \nTryptophan synthesis {'v': 0.001037} \nGlycerol-3-phosphate dehydrogenase {'KG3PDHdhap': 1.0, 'cdhap': 'Dihydroxyacetone... \nPhosphoglycerate kinase {'KPGKadp': 0.185, 'KPGKatp': 0.653, 'KPGKeq':... \nSerine synthesis {'KSerSynthpg3': 1.0, 'cpg3': '3-Phosphoglycer... \nPhosphoglycerate mutase {'KPGluMueq': 0.188, 'KPGluMupg2': 0.369, 'KPG... \nEnolase {'KENOeq': 6.73, 'KENOpep': 0.135, 'KENOpg2': ... \nPyruvate kinase {'KPKadp': 0.26, 'KPKamp': 0.2, 'KPKatp': 22.5... \nPEP carboxylase {'KpepCxylasefdp': 0.7, 'KpepCxylasepep': 4.07... \nSynthesis 1 {'KSynth1pep': 1.0, 'cpep': '\"Phosphoenol pyru... \nSynthesis 2 {'KSynth2pyr': 1.0, 'cpyr': 'Pyruvate', 'rmaxS... \nDAHP synthesis {'KDAHPSe4p': 0.035, 'KDAHPSpep': 0.0053, 'ce4... \nPyruvate dehydrogenase {'KPDHpyr': 1159.0, 'cpyr': 'Pyruvate', 'nPDH'... \nMethionine synthesis {'v': 0.0022627} \n6-Phosphogluconate dehydrogenase {'KPGDHatpinh': 208.0, 'KPGDHnadp': 0.0506, 'K... \nRibose-phosphate isomerase {'KR5PIeq': 4.0, 'crib5p': 'Ribose-5-phosphate... \nRibulose-phosphate epimerase {'KRu5Peq': 1.4, 'cribu5p': 'Ribulose-5-phosph... \nRibose phosphate pyrophosphokinase {'KRPPKrib5p': 0.1, 'crib5p': 'Ribose-5-phosph... \nGlucose-1-phosphate adenyltransferase {'KG1PATatp': 4.42, 'KG1PATfdp': 0.119, 'KG1PA... \nG6P degradation {'cg6p': 'Glucose-6-Phosphate', 'mu': 2.78e-05} \nF6P degradation {'cf6p': 'Fructose-6-Phosphate', 'mu': 2.78e-05} \nFDP degradation {'cfdp': 'Fructose-1,6-bisphosphate', 'mu': 2.... \nGAP degradation {'cgap': 'Glyceraldehyde-3-Phosphate', 'mu': 2... \nDHAP degradation {'cdhap': 'Dihydroxyacetonephosphate', 'mu': 2... \nPGP degradation {'cpgp': '1,3-diphosphosphoglycerate', 'mu': 2... \nPG3 degradation {'cpg3': '3-Phosphoglycerate', 'mu': 2.78e-05} \nPG2 degradation {'cpg2': '2-Phosphoglycerate', 'mu': 2.78e-05} \nPEP degradation {'cpep': '\"Phosphoenol pyruvate\"', 'mu': 2.78e... \nRibu5P dilution {'cribu5p': 'Ribulose-5-phosphate', 'mu': 2.78... \nRib5P dilution {'crib5p': 'Ribose-5-phosphate', 'mu': 2.78e-05} \nXYL5P dilution {'cxyl5p': 'Xylulose-5-phosphate', 'mu': 2.78e... \nSED7P dilution {'csed7p': 'sedoheptulose-7-phosphate', 'mu': ... \nPyruvate dilution {'cpyr': 'Pyruvate', 'mu': 2.78e-05} \nPG dilution {'cpg': '6-Phosphogluconate', 'mu': 2.78e-05} \nE4P dilution {'ce4p': 'Erythrose-4-phosphate', 'mu': 2.78e-05} \nGLP dilution {'cg1p': 'Glucose-1-Phosphate', 'mu': 2.78e-05} \nExtracellular glucose kinetics {'Dil': 2.78e-05, 'cfeed': 110.96, 'cglcex': '... 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schemefluxparticle_fluxfunctionkeysbml_idmapping
name
Phosphotransferase system\"Extracellular Glucose\" + 65 * \"Phosphoenol py...9.597360e-025.779665e+19Function for Phosphotransferase systemReaction_0vPTS{'KPTSa1': 3082.3, 'KPTSa2': 0.01, 'KPTSa3': 2...
Glucose-6-phosphate isomeraseGlucose-6-Phosphate = Fructose-6-Phosphate; 6...5.837679e-023.515532e+19Function for Glucose-6-phosphate isomeraseReaction_1vPGI{'KPGIeq': 0.1725, 'KPGIf6p': 0.266, 'KPGIf6pp...
PhosphoglucomutaseGlucose-6-Phosphate = Glucose-1-Phosphate2.292288e-031.380448e+18Function for PhosphoglucomutaseReaction_2vPGM{'KPGMeq': 0.196, 'KPGMg1p': 0.0136, 'KPGMg6p'...
Glucose-6-phosphate dehydrogenaseGlucose-6-Phosphate = 6-Phosphogluconate1.400197e-018.432183e+19Function for Glucose-6-phosphate dehydrogenaseReaction_3vG6PDH{'KG6PDHg6p': 14.4, 'KG6PDHnadp': 0.0246, 'KG6...
PhosphofructokinaseFructose-6-Phosphate = Fructose-1,6-bisphospha...1.423843e-018.574585e+19Function for PhosphofructokinaseReaction_4vPFK{'KPFKadpa': 128.0, 'KPFKadpb': 3.89, 'KPFKadp...
TransaldolaseGlyceraldehyde-3-Phosphate + sedoheptulose-7-p...4.531300e-022.728813e+19Function for TransaldolaseReaction_5vTA{'KTAeq': 1.05, 'ce4p': 'Erythrose-4-phosphate...
Transketolase aRibose-5-phosphate + Xylulose-5-phosphate = Gl...4.532067e-022.729275e+19Function for Transketolase aReaction_6vTKA{'KTKaeq': 1.2, 'cgap': 'Glyceraldehyde-3-Phos...
Transketolase bErythrose-4-phosphate + Xylulose-5-phosphate =...3.843200e-022.314429e+19Function for Transketolase bReaction_7vTKB{'KTKbeq': 10.0, 'ce4p': 'Erythrose-4-phosphat...
Mureine synthesis2 * Fructose-6-Phosphate =4.371100e-042.632338e+17Constant flux (reversible)Reaction_8vMURSyNTH{'v': 0.00043711}
AldolaseFructose-1,6-bisphosphate = Dihydroxyacetoneph...1.412432e-018.505864e+19Function for AldolaseReaction_9vALDO{'VALDOblf': 2.0, 'cdhap': 'Dihydroxyacetoneph...
Glyceraldehyde-3-phosphate dehydrogenaseGlyceraldehyde-3-Phosphate = 1,3-diphosphospho...3.204571e-011.929838e+20Function for Glyceraldehyde-3-phosphate dehydr...Reaction_10vGAPDH{'KGAPDHeq': 0.63, 'KGAPDHgap': 0.683, 'KGAPDH...
Triosephosphate isomeraseDihydroxyacetonephosphate = Glyceraldehyde-3-P...1.395757e-018.405442e+19Function for Triosephosphate isomeraseReaction_11vTIS{'cdhap': 'Dihydroxyacetonephosphate', 'cgap':...
Tryptophan synthesis= Pyruvate + Glyceraldehyde-3-Phosphate1.037000e-036.244960e+17Constant flux (reversible)Reaction_12vTRPSYNTH{'v': 0.001037}
Glycerol-3-phosphate dehydrogenaseDihydroxyacetonephosphate =1.662906e-031.001425e+18Function for Glycerol-3-phosphate dehydrogenaseReaction_13vG3PDH{'KG3PDHdhap': 1.0, 'cdhap': 'Dihydroxyacetone...
Phosphoglycerate kinase1,3-diphosphosphoglycerate = 3-Phosphoglycerate-2.634717e-01-1.586664e+20Function for Phosphoglycerate kinaseReaction_14vPGK{'KPGKadp': 0.185, 'KPGKatp': 0.653, 'KPGKeq':...
Serine synthesis3-Phosphoglycerate =1.749738e-021.053717e+19Function for Serine synthesisReaction_15vsersynth{'KSerSynthpg3': 1.0, 'cpg3': '3-Phosphoglycer...
Phosphoglycerate mutase3-Phosphoglycerate = 2-Phosphoglycerate2.678762e-011.613188e+20Function for Phosphoglycerate mutaseReaction_16vrpGluMu{'KPGluMueq': 0.188, 'KPGluMupg2': 0.369, 'KPG...
Enolase2-Phosphoglycerate = \"Phosphoenol pyruvate\"3.027189e-011.823016e+20Function for EnolaseReaction_17vENO{'KENOeq': 6.73, 'KENOpep': 0.135, 'KENOpg2': ...
Pyruvate kinase\"Phosphoenol pyruvate\" = Pyruvate; Fructose-1...3.785586e-022.279733e+19Function for Pyruvate kinaseReaction_18vPK{'KPKadp': 0.26, 'KPKamp': 0.2, 'KPKatp': 22.5...
PEP carboxylase\"Phosphoenol pyruvate\" = ; Fructose-1,6-bisph...4.318788e-022.600835e+19Function for PEP carboxylaseReaction_19vpepCxylase{'KpepCxylasefdp': 0.7, 'KpepCxylasepep': 4.07...
Synthesis 1\"Phosphoenol pyruvate\" =1.421500e-028.560473e+18Function for Synthesis 1Reaction_20vSynth1{'KSynth1pep': 1.0, 'cpep': '\"Phosphoenol pyru...
Synthesis 2Pyruvate =5.355900e-023.225398e+19Function for Synthesis 2Reaction_21vSynth2{'KSynth2pyr': 1.0, 'cpyr': 'Pyruvate', 'rmaxS...
DAHP synthesisErythrose-4-phosphate + \"Phosphoenol pyruvate\" =6.878276e-034.142194e+18Function for DAHP synthesisReaction_22vDAHPS{'KDAHPSe4p': 0.035, 'KDAHPSpep': 0.0053, 'ce4...
Pyruvate dehydrogenasePyruvate =1.880300e-011.132343e+20Function for Pyruvate dehydrogenaseReaction_23vPDH{'KPDHpyr': 1159.0, 'cpyr': 'Pyruvate', 'nPDH'...
Methionine synthesis= Pyruvate2.262700e-031.362630e+18Constant flux (reversible)Reaction_24vMethSynth{'v': 0.0022627}
6-Phosphogluconate dehydrogenase6-Phosphogluconate = Ribulose-5-phosphate1.402289e-018.444779e+19Function for 6-Phosphogluconate dehydrogenaseReaction_25vPGDH{'KPGDHatpinh': 208.0, 'KPGDHnadp': 0.0506, 'K...
Ribose-phosphate isomeraseRibulose-5-phosphate = Ribose-5-phosphate5.564174e-023.350824e+19Function for Ribose-phosphate isomeraseReaction_26vR5PI{'KR5PIeq': 4.0, 'crib5p': 'Ribose-5-phosphate...
Ribulose-phosphate epimeraseRibulose-5-phosphate = Xylulose-5-phosphate8.375651e-025.043935e+19Function for Ribulose-phosphate epimeraseReaction_27vRu5P{'KRu5Peq': 1.4, 'cribu5p': 'Ribulose-5-phosph...
Ribose phosphate pyrophosphokinaseRibose-5-phosphate =1.031000e-026.208827e+18Function for Ribose phosphate pyrophosphokinaseReaction_28vPPK{'KRPPKrib5p': 0.1, 'crib5p': 'Ribose-5-phosph...
Glucose-1-phosphate adenyltransferaseGlucose-1-Phosphate = ; Fructose-1,6-bisphosp...2.316673e-031.395133e+18Function for Glucose-1-phosphate adenyltransfe...Reaction_29vG1PAT{'KG1PATatp': 4.42, 'KG1PATfdp': 0.119, 'KG1PA...
G6P degradationGlucose-6-Phosphate =9.674400e-055.826060e+16Function for G6P degradationReaction_30vG6P{'cg6p': 'Glucose-6-Phosphate', 'mu': 2.78e-05}
F6P degradationFructose-6-Phosphate =1.668000e-051.004493e+16Function for F6P degradationReaction_31vf6P{'cf6p': 'Fructose-6-Phosphate', 'mu': 2.78e-05}
FDP degradationFructose-1,6-bisphosphate =7.561600e-064.553702e+15Function for FDP degradationReaction_32vfdP{'cfdp': 'Fructose-1,6-bisphosphate', 'mu': 2....
GAP degradationGlyceraldehyde-3-Phosphate =6.060400e-063.649658e+15Function for GAP degradationReaction_33vGAP{'cgap': 'Glyceraldehyde-3-Phosphate', 'mu': 2...
DHAP degradationDihydroxyacetonephosphate =4.642600e-062.795839e+15Function for DHAP degradationReaction_34vDHAP{'cdhap': 'Dihydroxyacetonephosphate', 'mu': 2...
PGP degradation1,3-diphosphosphoglycerate =2.224000e-071.339324e+14Function for PGP degradationReaction_35vPGP{'cpgp': '1,3-diphosphosphoglycerate', 'mu': 2...
PG3 degradation3-Phosphoglycerate =5.921400e-053.565950e+16Function for PG3 degradationReaction_36vPG3{'cpg3': '3-Phosphoglycerate', 'mu': 2.78e-05}
PG2 degradation2-Phosphoglycerate =1.109220e-056.679879e+15Function for PG2 degradationReaction_37vpg2{'cpg2': '2-Phosphoglycerate', 'mu': 2.78e-05}
PEP degradation\"Phosphoenol pyruvate\" =7.422600e-054.469994e+16Function for PEP degradationReaction_38vPEP{'cpep': '\"Phosphoenol pyruvate\"', 'mu': 2.78e...
Ribu5P dilutionRibulose-5-phosphate =3.085800e-061.858312e+15Function for Ribu5P dilutionReaction_39vRibu5p{'cribu5p': 'Ribulose-5-phosphate', 'mu': 2.78...
Rib5P dilutionRibose-5-phosphate =1.106440e-056.663137e+15Function for Rib5P dilutionReaction_40vRIB5P{'crib5p': 'Ribose-5-phosphate', 'mu': 2.78e-05}
XYL5P dilutionXylulose-5-phosphate =3.836400e-062.310334e+15Function for XYL5P dilutionReaction_41vXYL5P{'cxyl5p': 'Xylulose-5-phosphate', 'mu': 2.78e...
SED7P dilutionsedoheptulose-7-phosphate =7.672800e-064.620668e+15Function for SED7P dilutionReaction_42vSED7P{'csed7p': 'sedoheptulose-7-phosphate', 'mu': ...
Pyruvate dilutionPyruvate =7.422600e-054.469994e+16Function for Pyruvate dilutionReaction_43vpyr{'cpyr': 'Pyruvate', 'mu': 2.78e-05}
PG dilution6-Phosphogluconate =2.246240e-051.352717e+16Function for PG dilutionReaction_44vPG{'cpg': '6-Phosphogluconate', 'mu': 2.78e-05}
E4P dilutionErythrose-4-phosphate =2.724400e-061.640672e+15Function for E4P dilutionReaction_45vE4P{'ce4p': 'Erythrose-4-phosphate', 'mu': 2.78e-05}
GLP dilutionGlucose-1-Phosphate =1.815340e-051.093223e+16Function for GLP dilutionReaction_46vGLP{'cg1p': 'Glucose-1-Phosphate', 'mu': 2.78e-05}
Extracellular glucose kinetics= \"Extracellular Glucose\"3.029088e-031.824159e+18Function for Extracellular glucose kineticsReaction_47vEXTER{'Dil': 2.78e-05, 'cfeed': 110.96, 'cglcex': '...
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" + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "get_reactions(model=model)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-02-29T00:30:32.433950Z", + "start_time": "2024-02-29T00:30:32.426916Z" + } + }, + "id": "a47bce52feddc014", + "execution_count": 5 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "{'model': {'model_changes': {'species_changes': {'Extracellular Glucose': {'initial_concentration': 5.0}},\n 'parameter_changes': {'catp': {'initial_value': 100.0}},\n 'reaction_changes': {'Aldolase': {'scheme': 'A -> B'}}}},\n 'biomodel_id': 'BIOMD0000000051'}" + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-02-29T00:34:40.067723Z", + "start_time": "2024-02-29T00:34:40.058378Z" + } + }, + "id": "120a2cd7477c9df", + "execution_count": 6 }, { "cell_type": "markdown",