{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Gapfilling a metabolic model"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"cobrakbase 0.2.8\n"
]
}
],
"source": [
"import cobra\n",
"#If you have CPLEX, uncomment this\n",
"#import cplex\n",
"import cobrakbase\n",
"#import modelseedpy.fbapkg\n",
"from modelseedpy import GapfillingPkg, KBaseMediaPkg\n",
"from modelseedpy import FBAHelper, MSBuilder"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {
"collapsed": true,
"jupyter": {
"outputs_hidden": true
},
"tags": []
},
"outputs": [
{
"data": {
"text/html": [
"
Objective
1.0 bio1 = 0.8048653841131165
Uptake
\n",
" \n",
" \n",
" | Metabolite | \n",
" Reaction | \n",
" Flux | \n",
" C-Number | \n",
" C-Flux | \n",
"
\n",
" \n",
" \n",
" \n",
" | cpd00009_e0 | \n",
" EX_cpd00009_e0 | \n",
" 0.9998 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00013_e0 | \n",
" EX_cpd00013_e0 | \n",
" 6.037 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00027_e0 | \n",
" EX_cpd00027_e0 | \n",
" 5 | \n",
" 6 | \n",
" 100.00% | \n",
"
\n",
" \n",
" | cpd00030_e0 | \n",
" EX_cpd00030_e0 | \n",
" 0.00639 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00034_e0 | \n",
" EX_cpd00034_e0 | \n",
" 0.00639 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00048_e0 | \n",
" EX_cpd00048_e0 | \n",
" 0.1755 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00058_e0 | \n",
" EX_cpd00058_e0 | \n",
" 0.00639 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00063_e0 | \n",
" EX_cpd00063_e0 | \n",
" 0.00639 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00067_e0 | \n",
" EX_cpd00067_e0 | \n",
" 61.85 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00099_e0 | \n",
" EX_cpd00099_e0 | \n",
" 0.00639 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00149_e0 | \n",
" EX_cpd00149_e0 | \n",
" 0.00639 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00205_e0 | \n",
" EX_cpd00205_e0 | \n",
" 0.00639 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00254_e0 | \n",
" EX_cpd00254_e0 | \n",
" 0.00639 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd10516_e0 | \n",
" EX_cpd10516_e0 | \n",
" 0.02556 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd17041_c0 | \n",
" rxn13782_c0 | \n",
" 0.8049 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd17042_c0 | \n",
" rxn13783_c0 | \n",
" 0.8049 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd17043_c0 | \n",
" rxn13784_c0 | \n",
" 0.8049 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
"
Secretion
\n",
" \n",
" \n",
" | Metabolite | \n",
" Reaction | \n",
" Flux | \n",
" C-Number | \n",
" C-Flux | \n",
"
\n",
" \n",
" \n",
" \n",
" | cpd00001_e0 | \n",
" EX_cpd00001_e0 | \n",
" -82.26 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd00007_e0 | \n",
" EX_cpd00007_e0 | \n",
" -2.928 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
" | cpd15378_e0 | \n",
" EX_cpd15378_e0 | \n",
" -0.00639 | \n",
" 7 | \n",
" 100.00% | \n",
"
\n",
" \n",
" | cpd11416_c0 | \n",
" SK_cpd11416_c0 | \n",
" -0.8049 | \n",
" 0 | \n",
" 0.00% | \n",
"
\n",
" \n",
"
"
],
"text/plain": [
""
]
},
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"kbase_api = cobrakbase.KBaseAPI()\n",
"model = kbase_api.get_from_ws(\"test_model\",18528)\n",
"#If you have CPLEX, uncomment this\n",
"#model.solver = 'optlang-cplex'\n",
"template = kbase_api.get_from_ws(\"GramNegModelTemplateV3\",\"NewKBaseModelTemplates\")\n",
"media = kbase_api.get_from_ws(\"Carbon-D-Glucose\",\"KBaseMedia\")\n",
"model = MSBuilder.gapfill_model(model,\"bio1\",template,media)\n",
"\n",
"kmp = KBaseMediaPkg(model)\n",
"kmp.build_package(media)\n",
"sol=model.optimize()\n",
"model.summary()"
]
},
{
"cell_type": "code",
"execution_count": 85,
"metadata": {},
"outputs": [],
"source": [
"from modelseedpy.helpers import get_template\n",
"from modelseedpy.core.mstemplate import MSTemplateBuilder\n",
"template_core = get_template('template_core')\n",
"template_core = MSTemplateBuilder.from_dict(template_core).build()\n",
"template_gramneg = get_template('template_gram_neg')\n",
"compcompounds = []\n",
"for o in template_gramneg['compcompounds']:\n",
" a, b = o['id'].split('_')\n",
" if b not in ['c', 'e']:\n",
" #print(o)\n",
" pass\n",
" else:\n",
" compcompounds.append(o)\n",
"template_gramneg['compcompounds'] = compcompounds\n",
"template_gramneg = MSTemplateBuilder.from_dict(template_gramneg).build()"
]
},
{
"cell_type": "code",
"execution_count": 17,
"metadata": {},
"outputs": [],
"source": [
"for template_reaction in template.reactions:\n",
" template_reaction"
]
},
{
"cell_type": "code",
"execution_count": 19,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"'rxn09295'"
]
},
"execution_count": 19,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"template_reaction.id.split(\"_\")[0]"
]
},
{
"cell_type": "code",
"execution_count": 76,
"metadata": {},
"outputs": [],
"source": [
"template_gramneg = get_template('template_gram_neg')"
]
},
{
"cell_type": "code",
"execution_count": 52,
"metadata": {},
"outputs": [],
"source": [
"from modelseedpy import MSBuilder\n",
"from cobra.core import Model, Reaction, Metabolite\n",
"def build_full_model(template, index='0'):\n",
" model = Model('modelo')\n",
" model.add_reactions([r.to_reaction(index=index) for r in template.reactions])\n",
" exchanges = MSBuilder.build_exchanges(model, 'e0')\n",
" #biomasses = MSBuilder.build_biomasses(model, template, '')\n",
" #print(exchanges)\n",
" bio_atp = Reaction('bio2', 'bio2', '', -10000, 10000)\n",
" bio_atp.add_metabolites({\n",
" model.metabolites.cpd00067_c0: 1,\n",
" model.metabolites.cpd00002_c0: -1,\n",
" model.metabolites.cpd00008_c0: 1,\n",
" model.metabolites.cpd00001_c0: -1,\n",
" model.metabolites.cpd00009_c0: 1,\n",
" })\n",
" model.add_reactions(exchanges)\n",
" model.add_reactions([bio_atp])\n",
" model.objective = 'bio2'\n",
" #model.add_reactions(biomasses)\n",
" return model\n",
"\n",
"model_core = build_full_model(template_core)\n",
"#model_gramneg = build_full_model(template_gramneg)"
]
},
{
"cell_type": "code",
"execution_count": 87,
"metadata": {},
"outputs": [],
"source": [
"def extend_model_with_template_metabolites(model, template, index='0'):\n",
" \"\"\"\n",
" Add all missing template compartment compounds to the model\n",
" :param template:\n",
" :param index:\n",
" :return:\n",
" \"\"\"\n",
" new_metabolites = {}\n",
" new_exchange = []\n",
" new_demand = []\n",
" for template_compound in template.compcompounds:\n",
" compartment = template_compound.compartment\n",
" compartment_index = \"0\" if compartment == 'e' else index\n",
" cobra_metabolite = GapfillingPkg.convert_template_compound(None, template_compound, compartment_index, template) # TODO: move function out\n",
" if cobra_metabolite.id not in model.metabolites and cobra_metabolite.id not in new_metabolites:\n",
" new_metabolites[cobra_metabolite.id] = cobra_metabolite\n",
" #self.model.add_metabolites([cobra_metabolite])\n",
" msid = FBAHelper.modelseed_id_from_cobra_metabolite(cobra_metabolite)\n",
" if msid in [\"cpd02701\", \"cpd11416\", \"cpd15302\"]:\n",
" if msid != \"cpd11416\" or cobra_metabolite.compartment == \"c0\":\n",
" new_demand.append(cobra_metabolite.id)\n",
" if compartment == \"e\":\n",
" new_exchange.append(cobra_metabolite.id)\n",
" # Adding all metabolites to model prior to adding reactions\n",
" #self.model.add_metabolites(new_metabolites.values())\n",
"\n",
" return new_exchange, new_demand, new_metabolites\n",
"new_exchange, new_demand, new_metabolites = extend_model_with_template_metabolites(model_core, template_gramneg)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"model_gramneg.medium = {\n",
" 'EX_cpd00001_e0': 1000,\n",
" 'EX_cpd00067_e0': 1000,\n",
" 'EX_cpd00009_e0': 1000,\n",
" 'EX_cpd00011_e0': 1000,\n",
" 'EX_cpd00029_e0': 3,\n",
"}"
]
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"Objective
1.0 bio2 = 10.5
Uptake
\n",
" \n",
" \n",
" | Metabolite | \n",
" Reaction | \n",
" Flux | \n",
" C-Number | \n",
" C-Flux | \n",
"
\n",
" \n",
" \n",
" \n",
" | cpd00027_e0 | \n",
" EX_cpd00027_e0 | \n",
" 3 | \n",
" 6 | \n",
" 100.00% | \n",
"
\n",
" \n",
"
Secretion
\n",
" \n",
" \n",
" | Metabolite | \n",
" Reaction | \n",
" Flux | \n",
" C-Number | \n",
" C-Flux | \n",
"
\n",
" \n",
" \n",
" \n",
" | cpd00011_e0 | \n",
" EX_cpd00011_e0 | \n",
" -6 | \n",
" 1 | \n",
" 33.33% | \n",
"
\n",
" \n",
" | cpd00363_e0 | \n",
" EX_cpd00363_e0 | \n",
" -6 | \n",
" 2 | \n",
" 66.67% | \n",
"
\n",
" \n",
"
"
],
"text/plain": [
""
]
},
"execution_count": 11,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"model_core.medium = {\n",
" 'EX_cpd00001_e0': 1000,\n",
" 'EX_cpd00067_e0': 1000,\n",
" 'EX_cpd00009_e0': 1000,\n",
" 'EX_cpd00011_e0': 1000,\n",
" 'EX_cpd00027_e0': 3,\n",
"}\n",
"model_core.summary()"
]
},
{
"cell_type": "code",
"execution_count": 22,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"Optimal solution with objective value 10000.000
\n",
"\n",
"
\n",
" \n",
" \n",
" | \n",
" fluxes | \n",
" reduced_costs | \n",
"
\n",
" \n",
" \n",
" \n",
" | rxn00594_c | \n",
" 0.0 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | rxn01087_c | \n",
" 0.0 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | rxn03234_c | \n",
" 0.0 | \n",
" -0.0 | \n",
"
\n",
" \n",
" | rxn01734_c | \n",
" 0.0 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | rxn02282_c | \n",
" 0.0 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | ... | \n",
" ... | \n",
" ... | \n",
"
\n",
" \n",
" | EX_cpd00561_e | \n",
" -0.0 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | EX_cpd03453_e | \n",
" -0.0 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | EX_cpd18072_e | \n",
" -0.0 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | EX_cpd18074_e | \n",
" -0.0 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | bio2 | \n",
" 10000.0 | \n",
" 2.0 | \n",
"
\n",
" \n",
"
\n",
"
9983 rows × 2 columns
\n",
"
"
],
"text/plain": [
""
]
},
"execution_count": 22,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"model_gramneg.optimize()"
]
},
{
"cell_type": "code",
"execution_count": 89,
"metadata": {},
"outputs": [],
"source": [
"from modelseedpy import FBAHelper\n",
"from modelseedpy import GapfillingPkg\n",
"pkg_gf = GapfillingPkg(model_core)\n",
"pkg_gf.build(template_gramneg)"
]
},
{
"cell_type": "code",
"execution_count": 95,
"metadata": {},
"outputs": [],
"source": [
"model_core.medium = {\n",
" 'EX_cpd00001_e0': 1000,\n",
" 'EX_cpd00067_e0': 1000,\n",
" 'EX_cpd00009_e0': 1000,\n",
" 'EX_cpd00011_e0': 1000,\n",
" 'EX_cpd00029_e0': 3,\n",
"}\n",
"sol = model_core.optimize()"
]
},
{
"cell_type": "code",
"execution_count": 98,
"metadata": {},
"outputs": [],
"source": [
"for r in model_core.reactions:\n",
" r.lower_bound = -1000\n",
" r.upper_bound = 1000"
]
},
{
"cell_type": "code",
"execution_count": 103,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"Objective
1.0 bio2 = 0.01
Uptake
\n",
" \n",
" \n",
" | Metabolite | \n",
" Reaction | \n",
" Flux | \n",
" C-Number | \n",
" C-Flux | \n",
"
\n",
" \n",
" \n",
" \n",
"
Secretion
\n",
" \n",
" \n",
" | Metabolite | \n",
" Reaction | \n",
" Flux | \n",
" C-Number | \n",
" C-Flux | \n",
"
\n",
" \n",
" \n",
" \n",
"
"
],
"text/plain": [
""
]
},
"execution_count": 103,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"model_core.summary()"
]
},
{
"cell_type": "code",
"execution_count": 102,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"Optimal solution with objective value 0.010
\n",
"\n",
"
\n",
" \n",
" \n",
" | \n",
" fluxes | \n",
" reduced_costs | \n",
"
\n",
" \n",
" \n",
" \n",
" | rxn01975_c0 | \n",
" 1000.00000 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | rxn00265_c0 | \n",
" 93.63949 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | rxn00549_c0 | \n",
" 1000.00000 | \n",
" -0.0 | \n",
"
\n",
" \n",
" | rxn01123_c0 | \n",
" 1000.00000 | \n",
" -0.0 | \n",
"
\n",
" \n",
" | rxn14427_c0 | \n",
" 1000.00000 | \n",
" -0.0 | \n",
"
\n",
" \n",
" | ... | \n",
" ... | \n",
" ... | \n",
"
\n",
" \n",
" | EX_cpd00561_e0 | \n",
" -0.00000 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | EX_cpd03453_e0 | \n",
" 0.00000 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | DM_cpd11416_c0 | \n",
" -0.00000 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | DM_cpd15302_c0 | \n",
" -0.00000 | \n",
" 0.0 | \n",
"
\n",
" \n",
" | DM_cpd02701_c0 | \n",
" -0.00000 | \n",
" 0.0 | \n",
"
\n",
" \n",
"
\n",
"
9975 rows × 2 columns
\n",
"
"
],
"text/plain": [
""
]
},
"execution_count": 102,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"sol = model_core.optimize()\n",
"sol"
]
},
{
"cell_type": "code",
"execution_count": 100,
"metadata": {},
"outputs": [],
"source": [
"model_core.objective = 'bio2'"
]
},
{
"cell_type": "code",
"execution_count": 48,
"metadata": {},
"outputs": [
{
"data": {
"text/plain": [
"9975"
]
},
"execution_count": 48,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"len(model_core.reactions)\n"
]
},
{
"cell_type": "code",
"execution_count": 51,
"metadata": {
"collapsed": true,
"jupyter": {
"outputs_hidden": true
},
"tags": []
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"rxn00594_c0 {'forward': 4, 'added': 1}\n",
"rxn01087_c0 {'forward': 4, 'added': 1}\n",
"rxn03234_c0 {'reverse': 5, 'forward': 5, 'added': 1}\n",
"rxn01734_c0 {'reverse': 4, 'forward': 4, 'added': 1}\n",
"rxn02282_c0 {'reverse': 4, 'forward': 4, 'added': 1}\n",
"rxn10561_c0 {'reverse': 7, 'forward': 7, 'added': 1}\n",
"rxn02201_c0 {'forward': 2, 'added': 1}\n",
"rxn02241_c0 {'forward': 4, 'added': 1}\n",
"rxn09471_c0 {'forward': 6, 'added': 1}\n",
"rxn05704_c0 {'reverse': 7, 'forward': 7, 'added': 1}\n",
"rxn00351_c0 {'forward': 2, 'added': 1}\n",
"rxn02637_c0 {'reverse': 6, 'forward': 6, 'added': 1}\n",
"rxn10496_c0 {'reverse': 7, 'forward': 7, 'added': 1}\n",
"rxn05994_c0 {'reverse': 5, 'forward': 7.654999999999999, 'added': 1}\n",
"rxn07431_c0 {'reverse': 2, 'forward': 2, 'added': 1}\n",
"rxn11746_c0 {'forward': 5, 'added': 1}\n",
"rxn00836_c0 {'reverse': 2, 'added': 1}\n",
"rxn03805_c0 {'reverse': 4, 'forward': 4, 'added': 1}\n",
"rxn02209_c0 {'reverse': 5, 'forward': 5, 'added': 1}\n",
"rxn08977_c0 {'reversed': 1, 'reverse': 3.2560000000000002}\n",
"rxn00390_c0 {'reverse': 4.5237, 'forward': 5, 'added': 1}\n",
"rxn11291_c0 {'reverse': 6, 'forward': 6, 'added': 1}\n",
"rxn13085_c0 {'forward': 6, 'added': 1}\n",
"rxn06636_c0 {'forward': 5, 'added': 1}\n",
"rxn03760_c0 {'reverse': 6, 'forward': 10.8895, 'added': 1}\n",
"rxn03946_c0 {'reverse': 4, 'forward': 4, 'added': 1}\n",
"rxn08180_c0 {'forward': 4, 'added': 1}\n",
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"EX_cpd03535_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
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"EX_cpd15574_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd00381_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd01157_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd00166_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd00731_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd01757_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd08374_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd15559_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd15466_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd27384_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd00561_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"EX_cpd03453_e0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"DM_cpd11416_c0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"DM_cpd15302_c0 {'added': 1, 'reverse': 1, 'forward': 1}\n",
"DM_cpd02701_c0 {'added': 1, 'reverse': 1, 'forward': 1}\n"
]
}
],
"source": [
"for rxn_id in pkg_gf.gapfilling_penalties:\n",
" print(rxn_id, pkg_gf.gapfilling_penalties[rxn_id])"
]
},
{
"cell_type": "code",
"execution_count": 47,
"metadata": {},
"outputs": [
{
"data": {
"text/html": [
"\n",
" \n",
" \n",
" | Metabolite identifier | cpd00006_0 | \n",
"
\n",
" | Name | NADP | \n",
"
\n",
" | Memory address | \n",
" 0x07f5224dfb2b0 | \n",
"
\n",
" | Formula | C21H25N7O17P3 | \n",
"
\n",
" | Compartment | 0 | \n",
"
\n",
" | In 0 reaction(s) | \n",
" | \n",
"
\n",
"
"
],
"text/plain": [
""
]
},
"execution_count": 47,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"model_core.metabolites.cpd00006_0"
]
},
{
"cell_type": "code",
"execution_count": 44,
"metadata": {
"collapsed": true,
"jupyter": {
"outputs_hidden": true
},
"tags": []
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"cpd00006_c0\n",
"cpd00863_c0\n",
"cpd00005_c0\n",
"cpd00067_c0\n",
"cpd00911_c0\n",
"cpd00137_c0\n",
"cpd00029_c0\n",
"cpd00032_c0\n",
"cpd00001_c0\n",
"cpd00290_c0\n",
"cpd00009_c0\n",
"cpd00072_c0\n",
"cpd00002_c0\n",
"cpd00176_c0\n",
"cpd00008_c0\n",
"cpd02711_c0\n",
"cpd00209_c0\n",
"cpd18074_c0\n",
"cpd00067_e0\n",
"cpd00075_c0\n",
"cpd18072_c0\n",
"cpd00024_c0\n",
"cpd00056_c0\n",
"cpd00011_c0\n",
"cpd03189_c0\n",
"cpd00079_c0\n",
"cpd00106_e0\n",
"cpd00106_c0\n",
"cpd00171_c0\n",
"cpd00047_c0\n",
"cpd11225_c0\n",
"cpd00007_c0\n",
"cpd00100_c0\n",
"cpd00100_e0\n",
"cpd00139_c0\n",
"cpd00040_c0\n",
"cpd00013_c0\n",
"cpd15560_c0\n",
"cpd15561_c0\n",
"cpd00022_c0\n",
"cpd00120_c0\n",
"cpd00010_c0\n",
"cpd03123_c0\n",
"cpd00891_c0\n",
"cpd00519_c0\n",
"cpd00102_c0\n",
"cpd00238_c0\n",
"cpd00236_c0\n",
"cpd00011_e0\n",
"cpd01476_c0\n",
"cpd10515_c0\n",
"cpd00028_c0\n",
"cpd00003_c0\n",
"cpd01947_c0\n",
"cpd00004_c0\n",
"cpd00361_c0\n",
"cpd00055_c0\n",
"cpd03583_c0\n",
"cpd00203_c0\n",
"cpd03049_c0\n",
"cpd00020_c0\n",
"cpd00260_c0\n",
"cpd00036_c0\n",
"cpd00078_c0\n",
"cpd00095_c0\n",
"cpd00159_e0\n",
"cpd00159_c0\n",
"cpd00876_c0\n",
"cpd00287_c0\n",
"cpd11620_c0\n",
"cpd11621_c0\n",
"cpd00198_c0\n",
"cpd00331_c0\n",
"cpd00130_c0\n",
"cpd15414_c0\n",
"cpd00104_c0\n",
"cpd00029_e0\n",
"cpd00971_e0\n",
"cpd00971_c0\n",
"cpd00027_c0\n",
"cpd00027_e0\n",
"cpd00169_c0\n",
"cpd00080_c0\n",
"cpd00015_c0\n",
"cpd00851_c0\n",
"cpd00982_c0\n",
"cpd02625_c0\n",
"cpd00142_c0\n",
"cpd00178_c0\n",
"cpd18080_c0\n",
"cpd18079_c0\n",
"cpd00101_c0\n",
"cpd00284_c0\n",
"cpd01662_c0\n",
"cpd00018_c0\n",
"cpd00061_c0\n",
"cpd00012_c0\n",
"cpd00141_c0\n",
"cpd00141_e0\n",
"cpd00449_c0\n",
"cpd00213_c0\n",
"cpd00196_c0\n",
"cpd00528_c0\n",
"cpd00659_c0\n",
"cpd00050_c0\n",
"cpd00094_c0\n",
"cpd00086_c0\n",
"cpd00363_c0\n",
"cpd00071_c0\n",
"cpd00009_e0\n",
"cpd00482_c0\n",
"cpd00349_c0\n",
"cpd18081_c0\n",
"cpd18082_c0\n",
"cpd11640_c0\n",
"cpd00211_c0\n",
"cpd00279_c0\n",
"cpd00668_c0\n",
"cpd15500_c0\n",
"cpd15499_c0\n",
"cpd01011_c0\n",
"cpd00209_e0\n",
"cpd00058_c0\n",
"cpd00058_e0\n",
"cpd01947_e0\n",
"cpd09818_c0\n",
"cpd09819_c0\n",
"cpd03662_c0\n",
"cpd00836_c0\n",
"cpd00860_c0\n",
"cpd03187_c0\n",
"cpd00220_c0\n",
"cpd08021_c0\n",
"cpd15499_e0\n",
"cpd00450_c0\n",
"cpd15500_e0\n",
"cpd18072_e0\n",
"cpd18074_e0\n",
"cpd00190_c0\n",
"cpd01844_c0\n",
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]
},
{
"ename": "TypeError",
"evalue": "unhashable type: 'slice'",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)",
"\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m\u001b[0m\n\u001b[1;32m 10\u001b[0m \u001b[0mindex_hash\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mm\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;36m2\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m+=\u001b[0m \u001b[0;36m1\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 11\u001b[0m \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 12\u001b[0;31m \u001b[0mindex_hash\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m\"none\"\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;36m0\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 13\u001b[0m \u001b[0;31m# Iterating over all indecies with more than 10 intracellular compounds:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
"\u001b[0;31mTypeError\u001b[0m: unhashable type: 'slice'"
]
}
],
"source": [
"import re\n",
"index_hash = {\"none\": 0}\n",
"for metabolite in model_core.metabolites:\n",
" print(metabolite.id)\n",
" if re.search('_[a-z]\\d+$', metabolite.id) is not None:\n",
" m = re.search('_([a-z])(\\d+)$', metabolite.id)\n",
" if m[1] != \"e\":\n",
" if m[2] not in index_hash:\n",
" index_hash[m[2]] = 0\n",
" index_hash[m[2]] += 1\n",
" else:\n",
" index_hash[\"none\":0]\n",
" # Iterating over all indecies with more than 10 intracellular compounds:"
]
}
],
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