Mercurial > repos > tduigou > rpranker
changeset 0:e95370d2e5f9 draft
"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
author | tduigou |
---|---|
date | Mon, 13 Dec 2021 18:19:24 +0000 |
parents | |
children | bab690866445 |
files | rpranker.xml test-data/lycopene_ranked_pathways.csv test-data/rp_001_0001.xml test-data/rp_001_0006.xml test-data/rp_001_0011.xml test-data/rp_002_0001.xml test-data/rp_002_0011.xml test-data/rp_002_0021.xml test-data/rp_003_0001.xml test-data/rp_003_0131.xml test-data/rp_003_0261.xml |
diffstat | 11 files changed, 5494 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/rpranker.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,87 @@ +<tool id="rpranker" name="Rank Pathways" version="5.10.0"> + <description>Rank heterologous pathways according to their global score</description> + <requirements> + <requirement type="package" version="5.10.0">rptools</requirement> + </requirements> + <stdio> + <regex match="WARNING" level="warning" /> + <regex match="ERROR" level="fatal" /> + </stdio> + <command detect_errors="exit_code"><![CDATA[ + python -m rptools.rprank + --pathways + #for $input in $pathway_collection + '$input' + #end for + > '$sorted_pathways' + ]]></command> + <inputs> + <param name="pathway_collection" type="data_collection" collection_type="list" label="Pathways" /> + </inputs> + <outputs> + <data name="sorted_pathways" format="csv" label="Ranked Pathways" /> + </outputs> + <tests> + <test> + <!-- test 1: check if identical outputs are produced with default parameters --> + <param name="pathway_collection" > + <collection type="list"> + <element name="rp_003_0261" value="rp_003_0261.xml" /> + <element name="rp_003_0131" value="rp_003_0131.xml" /> + <element name="rp_003_0001" value="rp_003_0001.xml" /> + <element name="rp_002_0021" value="rp_002_0021.xml" /> + <element name="rp_002_0011" value="rp_002_0011.xml" /> + <element name="rp_002_0001" value="rp_002_0001.xml" /> + <element name="rp_001_0011" value="rp_001_0011.xml" /> + <element name="rp_001_0006" value="rp_001_0006.xml" /> + <element name="rp_001_0001" value="rp_001_0001.xml" /> + </collection> + </param> + <output name="sorted_pathways" file="lycopene_ranked_pathways.csv" ftype="csv" compare="diff" sort="true" /> + </test> + </tests> + <help><![CDATA[ +Rank Pathways +================ + +Sort a list of pathways according to their global score. + +Input +----- + +Required: + +* **pathways**\ : (list of string) Paths to pathway (rpSBML) files + +Output +------ + +* **output**\ : (string) Sorted names and scores of pathways + +Project Links +------------------ + +* `GitHub <https://github.com/brsynth/rptools/tree/master/rptools/rprank>`_ + +Version +---------- + +5.10.0 + +License +------- + +* `MIT <https://github.com/brsynth/rptools/blob/master/LICENSE>`_ + +Authors +------- + +* **Joan Hérisson** + +Acknowledgments +--------------- + +* Thomas Duigou + + ]]></help> +</tool> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/lycopene_ranked_pathways.csv Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,10 @@ +#Name,Score +002_0001,0.9892438888549804 +003_0261,0.9863117098808288 +002_0011,0.9851486444473266 +002_0021,0.9851486444473266 +001_0001,0.9850856959819794 +001_0006,0.9850397169589996 +001_0011,0.9850397169589996 +003_0131,0.980250358581543 +003_0001,0.975385755300522
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_001_0001.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,585 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="a03e1bf0f20b54a66f7b4ce262ea6b0f7579c0a1e47144a649b9e2e711f6b3ed" id="RP_model_001_0001" name="001_0001" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description 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rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_2_739"/> + <brsynth:rule_ids> + <brsynth:RR-02-90bcfd187709eb1b-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR132232/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5706379442030705"/> + <brsynth:idx_in_path value="1"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589001"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-3015.9215101389987"/> + <brsynth:error value="7.250256007547839"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-3050.151185208441"/> + <brsynth:error value="7.250256007547839"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-3015.9215101389987"/> + <brsynth:error value="7.250256007547839"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-3734.681829188674"/> + <brsynth:error value="7.250256007547839"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM132" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="3" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.99"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.32"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_1_9"/> + <brsynth:rule_ids> + <brsynth:RR-02-bedda4e2f5001e0c-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR111250/> + <brsynth:MNXR111499/> + <brsynth:MNXR113543/> + <brsynth:MNXR118024/> + <brsynth:MNXR139549/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5518755963407151"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589001"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-153.36328074340173"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1501.0650763644926"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.3.99.31"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_1"/> + <brsynth:rule_ids> + <brsynth:RR-02-ae41ec5771136ea5-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR113128/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="3"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589001"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="1191.8613577748536"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="1191.8613577748536"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="1191.8613577748536"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="329.6284950676197"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM8975" stoichiometry="4" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM24" stoichiometry="4" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.87699721442697"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589001"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-1943.1937580381036"/> + <brsynth:error value="48.85909247104981"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-2011.6531081769876"/> + <brsynth:error value="48.85909247104981"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-1943.1937580381036"/> + <brsynth:error value="48.85909247104981"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-4906.1184104855465"/> + <brsynth:error value="48.85909247104981"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + <brsynth:global_score value="0.9850856959819794"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + <groups:member groups:idRef="rxn_3"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="CMPD_0000000003"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="MNXM132"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF 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<groups:listOfMembers> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM132"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="MNXM24"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM24"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_001_0006.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,585 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="_9abfd4c46acaab90583da6a3a85bb5000b25ca6dcac80825140a206a3c167d09" id="RP_model_001_0006" name="001_0006" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> + <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> + <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> + <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + </rdf:RDF> + </annotation> + </compartment> + </listOfCompartments> + <listOfSpecies> + <species metaid="_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002" id="TARGET_0000000001" name="TARGET_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF 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<brsynth:fba_fraction_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_fraction_shadow_price> + <brsynth:thermo_standard_dg_formation> + <brsynth:value value="-2261.3806478863044"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_standard_dg_formation> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species metaid="_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858" id="CMPD_0000000003" name="CMPD_0000000003" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth 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hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589367"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-3015.9215101389987"/> + <brsynth:error value="7.250256007547839"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-3050.151185208441"/> + <brsynth:error value="7.250256007547839"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-3015.9215101389987"/> + <brsynth:error value="7.250256007547839"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-3734.681829188674"/> + <brsynth:error value="7.250256007547839"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM132" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="3" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.99"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.32"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_1_9"/> + <brsynth:rule_ids> + <brsynth:RR-02-bedda4e2f5001e0c-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR111250/> + <brsynth:MNXR111499/> + <brsynth:MNXR113543/> + <brsynth:MNXR118024/> + <brsynth:MNXR139549/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5518755963407151"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589367"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-153.36328074340173"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1501.0650763644926"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.3.99.31"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_1"/> + <brsynth:rule_ids> + <brsynth:RR-02-ae41ec5771136ea5-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR117536/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="3"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589367"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="225.28622017594057"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="225.28622017594057"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="225.28622017594057"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="408.1812115547325"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM8975" stoichiometry="4" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM36" stoichiometry="4" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.8769972144269625"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589367"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-2909.7688956370166"/> + <brsynth:error value="20.95110294460444"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-2978.2282457759006"/> + <brsynth:error value="20.95110294460444"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-2909.7688956370166"/> + <brsynth:error value="20.95110294460444"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-4827.565693998434"/> + <brsynth:error value="20.95110294460444"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + <brsynth:global_score value="0.9850397169589996"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + <groups:member groups:idRef="rxn_3"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="CMPD_0000000001"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM132"/> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="MNXM83"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="MNXM36"/> + <groups:member groups:idRef="MNXM11"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="MNXM132"/> + <groups:member groups:idRef="MNXM11"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM36"/> + <groups:member groups:idRef="MNXM8975"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM36"/> + <groups:member groups:idRef="MNXM8975"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_001_0011.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,585 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="_2eda565339ba8b09cce4d7e7775c0cdc48d2829ace3c6b73d4eb3136afc453a4" id="RP_model_001_0011" name="001_0011" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description 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</annotation> + <listOfReactants> + <speciesReference species="MNXM132" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="3" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.99"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.32"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_1_9"/> + <brsynth:rule_ids> + <brsynth:RR-02-bedda4e2f5001e0c-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR111250/> + <brsynth:MNXR111499/> + <brsynth:MNXR113543/> + <brsynth:MNXR118024/> + <brsynth:MNXR139549/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5518755963407151"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589367"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-153.36328074340173"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1501.0650763644926"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.3.99.31"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_1"/> + <brsynth:rule_ids> + <brsynth:RR-02-ae41ec5771136ea5-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR125832/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="3"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589367"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="162.18254376952495"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="162.18254376952495"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="162.18254376952495"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-27.202610383152432"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM35" stoichiometry="4" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM24" stoichiometry="4" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.8769972144269625"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.9388532834589367"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-2972.8725720434322"/> + <brsynth:error value="23.82410416982687"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-3041.3319221823162"/> + <brsynth:error value="23.82410416982687"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-2972.8725720434322"/> + <brsynth:error value="23.82410416982687"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-5262.949515936319"/> + <brsynth:error value="23.82410416982687"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + <brsynth:global_score value="0.9850397169589996"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + <groups:member groups:idRef="rxn_3"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="CMPD_0000000003"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM132"/> + <groups:member groups:idRef="MNXM83"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM24"/> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM35"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="MNXM132"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM24"/> + <groups:member groups:idRef="MNXM35"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM24"/> + <groups:member groups:idRef="MNXM35"/> + <groups:member groups:idRef="TARGET_0000000001"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_002_0001.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,588 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="f9b1ff022aa2133fc1e5e5d1fbac90ac29a744e960a2774be646bc71471ed597" id="RP_model_002_0001" name="002_0001" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> + <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> + <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> + <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + </rdf:RDF> + </annotation> + </compartment> + </listOfCompartments> + <listOfSpecies> + <species metaid="b0098569a07f786a6e9b2294639668cd4ee564dd642a38bdf429c4c6bb560b46" id="CMPD_0000000001" name="CMPD_0000000001" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF 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<brsynth:RR-02-0c33a3bfd9bf5ad5-14-F/> + <brsynth:RR-02-6692e4af37fbca2d-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR132231/> + <brsynth:MNXR112683/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5706379442030705"/> + <brsynth:idx_in_path value="1"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096097"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-1544.3333670420595"/> + <brsynth:error value="4.6679220722885155"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-1561.4482045767807"/> + <brsynth:error value="4.6679220722885155"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-1544.3333670420595"/> + <brsynth:error value="4.6679220722885155"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1881.1378556154446"/> + <brsynth:error value="4.6679220722885155"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM100" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.99"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.32"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_1_9"/> + <brsynth:rule_ids> + <brsynth:RR-02-bedda4e2f5001e0c-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR111250/> + <brsynth:MNXR111499/> + <brsynth:MNXR113543/> + <brsynth:MNXR118024/> + <brsynth:MNXR139549/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5518755963407151"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096097"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-153.36328074340173"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1501.0650763644926"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.3.99.31"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_1"/> + <brsynth:rule_ids> + <brsynth:RR-02-ae41ec5771136ea5-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR113128/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="3"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096097"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="1191.8613577748536"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="1191.8613577748536"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="1191.8613577748536"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="329.6284950676197"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM8975" stoichiometry="4" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM24" stoichiometry="4" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.8769972144269764"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096097"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-471.6056149411652"/> + <brsynth:error value="47.74843757946335"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-522.9501275453283"/> + <brsynth:error value="47.74843757946335"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-471.6056149411652"/> + <brsynth:error value="47.74843757946335"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-3052.5744369123167"/> + <brsynth:error value="47.74843757946335"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + <brsynth:global_score value="0.9892438888549804"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + <groups:member groups:idRef="rxn_3"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="CMPD_0000000003"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="MNXM100"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM24"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM100"/> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM83"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="MNXM24"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM24"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_002_0011.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,588 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="b8c1523a13bf5120b604ab91344086ae4f6519e7153eba9eeacb319187964033" id="RP_model_002_0011" name="002_0011" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> + <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> + <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> + <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + </rdf:RDF> + </annotation> + </compartment> + </listOfCompartments> + <listOfSpecies> + <species metaid="_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858" id="CMPD_0000000003" name="CMPD_0000000003" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF 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value="4.6679220722885155"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM100" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.99"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.32"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles 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<brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096097"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-153.36328074340173"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1501.0650763644926"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.3.99.31"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_1"/> + <brsynth:rule_ids> + <brsynth:RR-02-ae41ec5771136ea5-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR117536/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="3"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096097"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="225.28622017594057"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="225.28622017594057"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="225.28622017594057"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="408.1812115547325"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM8975" stoichiometry="4" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM36" stoichiometry="4" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.8769972144269764"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096097"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-1438.1807525400782"/> + <brsynth:error value="18.15737885804391"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-1489.5252651442413"/> + <brsynth:error value="18.15737885804391"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-1438.1807525400782"/> + <brsynth:error value="18.15737885804391"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-2974.021720425204"/> + <brsynth:error value="18.15737885804391"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + <brsynth:global_score value="0.9851486444473266"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + <groups:member groups:idRef="rxn_3"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="CMPD_0000000001"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="MNXM100"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="MNXM36"/> + <groups:member groups:idRef="MNXM11"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="MNXM100"/> + <groups:member groups:idRef="MNXM11"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="MNXM36"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="MNXM36"/> + <groups:member groups:idRef="TARGET_0000000001"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_002_0021.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,588 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="a9cc9409d25c0b3d10c2984625f4f08d3d0504a7022a8542a76d156ea34afa32" id="RP_model_002_0021" name="002_0021" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description 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<brsynth:value value="-1544.3333670420595"/> + <brsynth:error value="4.6679220722885155"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1881.1378556154446"/> + <brsynth:error value="4.6679220722885155"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM100" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.99"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.32"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_1_9"/> + <brsynth:rule_ids> + <brsynth:RR-02-bedda4e2f5001e0c-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR111250/> + <brsynth:MNXR111499/> + <brsynth:MNXR113543/> + <brsynth:MNXR118024/> + <brsynth:MNXR139549/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5518755963407151"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096054"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-153.36328074340173"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1501.0650763644926"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.3.99.31"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_1"/> + <brsynth:rule_ids> + <brsynth:RR-02-ae41ec5771136ea5-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR125832/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="3"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096054"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="162.18254376952495"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="162.18254376952495"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="162.18254376952495"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-27.202610383152432"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM35" stoichiometry="4" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM24" stoichiometry="4" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.8769972144269699"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.6301198587096054"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-1501.2844289464938"/> + <brsynth:error value="21.427485792833885"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-1552.628941550657"/> + <brsynth:error value="21.427485792833885"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-1501.2844289464938"/> + <brsynth:error value="21.427485792833885"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-3409.405542363089"/> + <brsynth:error value="21.427485792833885"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + <brsynth:global_score value="0.9851486444473266"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + <groups:member groups:idRef="rxn_3"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="CMPD_0000000003"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM100"/> + <groups:member groups:idRef="CMPD_0000000003"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM35"/> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM24"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM100"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM35"/> + <groups:member groups:idRef="MNXM24"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM35"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM24"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_003_0001.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,626 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="d4bfc4fec7c42e9de20c2ade1a21933a8c1ca015d4ca77b2b5f95790e798931c" id="RP_model_003_0001" name="003_0001" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> + <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> + <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> + <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + </rdf:RDF> + </annotation> + </compartment> + </listOfCompartments> + <listOfSpecies> + <species metaid="a6e267be12defb7184259624f5adc519108c6c6adfe6be13f64b649567cb6df1" id="MNXM11" name="MNXM11" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF 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<brsynth:RR-02-b3db29f084fc7a81-14-F/> + <brsynth:RR-02-f9759fe03c57b29f-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR100137/> + <brsynth:MNXR112247/> + <brsynth:MNXR116653/> + <brsynth:MNXR100621/> + <brsynth:MNXR99634/> + <brsynth:MNXR112069/> + <brsynth:MNXR99650/> + <brsynth:MNXR109677/> + <brsynth:MNXR113141/> + <brsynth:MNXR105052/> + <brsynth:MNXR109713/> + <brsynth:MNXR110950/> + <brsynth:MNXR110952/> + <brsynth:MNXR112246/> + <brsynth:MNXR112250/> + <brsynth:MNXR112251/> + <brsynth:MNXR112252/> + <brsynth:MNXR116656/> + <brsynth:MNXR117266/> + <brsynth:MNXR139515/> + <brsynth:MNXR139637/> + <brsynth:MNXR112249/> + <brsynth:MNXR116655/> + <brsynth:MNXR103150/> + <brsynth:MNXR112248/> + <brsynth:MNXR116654/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="1"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.4741875610167627"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-71.55654770059041"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-71.55654770059041"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-71.55654770059041"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-26.40520582450108"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM34" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + <rdf:li 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value="TRS_0_1_9"/> + <brsynth:rule_ids> + <brsynth:RR-02-bedda4e2f5001e0c-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR111250/> + <brsynth:MNXR111499/> + <brsynth:MNXR113543/> + <brsynth:MNXR118024/> + <brsynth:MNXR139549/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5518755963407151"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.4741875610167627"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-153.36328074340173"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1501.0650763644926"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.3.99.31"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles 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<brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.4741875610167627"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="1191.8613577748536"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="1191.8613577748536"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="1191.8613577748536"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="329.6284950676197"/> + <brsynth:error value="44.93683979991009"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM8975" stoichiometry="4" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM24" stoichiometry="4" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + 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+ <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM24"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM8975"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_003_0131.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,626 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="d5d4a5735e41ff2b063def8c757236e2e1a0f63c1dfee8baf1e79e81ce759172" id="RP_model_003_0131" name="003_0131" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c"/> + <rdf:li rdf:resource="http://identifiers.org/bigg.compartment/c_c"/> + <rdf:li rdf:resource="http://identifiers.org/metanetx.compartment/MNXC3"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c"/> + <rdf:li rdf:resource="http://identifiers.org/seed/c0"/> + <rdf:li rdf:resource="http://identifiers.org/seed/cytosol"/> + <rdf:li rdf:resource="http://identifiers.org/name/cytosol"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + </rdf:RDF> + </annotation> + </compartment> + </listOfCompartments> + <listOfSpecies> + <species metaid="_2f4b2d21d00b43a266620e821de533b08c3e42ff09ca008f915ca4400eb7d8c4" id="MNXM8975" name="MNXM8975" compartment="c" initialConcentration="1" hasOnlySubstanceUnits="false" boundaryCondition="false" constant="false"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_2f4b2d21d00b43a266620e821de533b08c3e42ff09ca008f915ca4400eb7d8c4"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_2f4b2d21d00b43a266620e821de533b08c3e42ff09ca008f915ca4400eb7d8c4"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles/> + <brsynth:inchi/> + <brsynth:inchikey/> + <brsynth:fba_biomass_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_biomass_shadow_price> + <brsynth:fba_fraction_shadow_price> + <brsynth:value value="None"/> + </brsynth:fba_fraction_shadow_price> + <brsynth:thermo_standard_dg_formation> + <brsynth:value value="-2261.3806478863044"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_standard_dg_formation> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + <species 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<listOfParameters> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_10000_0" value="10000" constant="true"/> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_0_0" value="0" constant="true"/> + </listOfParameters> + <listOfReactions> + <reaction metaid="_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4" sboTerm="SBO:0000176" id="rxn_1" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.10"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.68"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.29"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.-"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.88"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.81"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.31"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.84"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.85"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.92"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_2_742"/> + <brsynth:rule_ids> + <brsynth:RR-02-07adee9ac9c42c7d-14-F/> + <brsynth:RR-02-1494429c7e6e0694-14-F/> + <brsynth:RR-02-1d50852f3f343682-14-F/> + <brsynth:RR-02-3bf131230c6b2bf2-14-F/> + <brsynth:RR-02-58d0f0d25e47b74a-14-F/> + <brsynth:RR-02-b3db29f084fc7a81-14-F/> + <brsynth:RR-02-f9759fe03c57b29f-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR100137/> + <brsynth:MNXR112247/> + <brsynth:MNXR116653/> + <brsynth:MNXR100621/> + <brsynth:MNXR99634/> + <brsynth:MNXR112069/> + <brsynth:MNXR99650/> + <brsynth:MNXR109677/> + <brsynth:MNXR113141/> + <brsynth:MNXR105052/> + <brsynth:MNXR109713/> + <brsynth:MNXR110950/> + <brsynth:MNXR110952/> + <brsynth:MNXR112246/> + <brsynth:MNXR112250/> + <brsynth:MNXR112251/> + <brsynth:MNXR112252/> + <brsynth:MNXR116656/> + <brsynth:MNXR117266/> + <brsynth:MNXR139515/> + <brsynth:MNXR139637/> + <brsynth:MNXR112249/> + <brsynth:MNXR116655/> + <brsynth:MNXR103150/> + <brsynth:MNXR112248/> + <brsynth:MNXR116654/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="1"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.47418756101676524"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-71.55654770059041"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-71.55654770059041"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-71.55654770059041"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-26.40520582450108"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM34" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.99"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.32"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_1_9"/> + <brsynth:rule_ids> + <brsynth:RR-02-bedda4e2f5001e0c-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR111250/> + <brsynth:MNXR111499/> + <brsynth:MNXR113543/> + <brsynth:MNXR118024/> + <brsynth:MNXR139549/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5518755963407151"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.47418756101676524"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-153.36328074340173"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1501.0650763644926"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.3.99.31"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_1"/> + <brsynth:rule_ids> + <brsynth:RR-02-ae41ec5771136ea5-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR117536/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="3"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.47418756101676524"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="225.28622017594057"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="225.28622017594057"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="225.28622017594057"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="408.1812115547325"/> + <brsynth:error value="5.600796500160482"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM8975" stoichiometry="4" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM36" stoichiometry="4" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.8769972144269658"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.47418756101676524"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="34.59606680139291"/> + <brsynth:error value="15.773628149777156"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="0.3663917319508414"/> + <brsynth:error value="15.773628149777156"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="34.59606680139291"/> + <brsynth:error value="15.773628149777156"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1119.2890706342598"/> + <brsynth:error value="15.773628149777156"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + <brsynth:global_score value="0.980250358581543"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + <groups:member groups:idRef="rxn_3"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="CMPD_0000000003"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="MNXM34"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="MNXM83"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF 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<groups:listOfMembers> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM34"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM8975"/> + <groups:member groups:idRef="MNXM36"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> + <annotation> 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rp_003_0261.xml Mon Dec 13 18:19:24 2021 +0000 @@ -0,0 +1,626 @@ +<?xml version="1.0" encoding="UTF-8"?> +<sbml xmlns="http://www.sbml.org/sbml/level3/version1/core" xmlns:groups="http://www.sbml.org/sbml/level3/version1/groups/version1" xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" level="3" version="1" groups:required="false" fbc:required="false"> + <model metaid="ab7a7ab71c6ccfe1bb89180d9a6fb504a8ea4784c1ace396ce99cb6892d1b81e" id="RP_model_003_0261" name="003_0261" substanceUnits="mole" timeUnits="second" extentUnits="mole" fbc:strict="true"> + <listOfCompartments> + <compartment metaid="_2e7d2c03a9507ae265ecf5b5356885a53393a2029d241394997265a1a25aefc6" sboTerm="SBO:0000290" id="c" name="cytosol" size="1" constant="true"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description 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</brsynth:fba_fraction_shadow_price> + <brsynth:thermo_standard_dg_formation> + <brsynth:value value="-2172.1728715236113"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_standard_dg_formation> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + </species> + </listOfSpecies> + <listOfParameters> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_10000_0" value="10000" constant="true"/> + <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_0_0" value="0" constant="true"/> + </listOfParameters> + <listOfReactions> + <reaction metaid="_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4" sboTerm="SBO:0000176" id="rxn_1" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.10"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.68"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.29"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.-"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.88"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.81"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.31"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.84"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.85"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.92"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H]>>[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_2_742"/> + <brsynth:rule_ids> + <brsynth:RR-02-07adee9ac9c42c7d-14-F/> + <brsynth:RR-02-1494429c7e6e0694-14-F/> + <brsynth:RR-02-1d50852f3f343682-14-F/> + <brsynth:RR-02-3bf131230c6b2bf2-14-F/> + <brsynth:RR-02-58d0f0d25e47b74a-14-F/> + <brsynth:RR-02-b3db29f084fc7a81-14-F/> + <brsynth:RR-02-f9759fe03c57b29f-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR100137/> + <brsynth:MNXR112247/> + <brsynth:MNXR116653/> + <brsynth:MNXR100621/> + <brsynth:MNXR99634/> + <brsynth:MNXR112069/> + <brsynth:MNXR99650/> + <brsynth:MNXR109677/> + <brsynth:MNXR113141/> + <brsynth:MNXR105052/> + <brsynth:MNXR109713/> + <brsynth:MNXR110950/> + <brsynth:MNXR110952/> + <brsynth:MNXR112246/> + <brsynth:MNXR112250/> + <brsynth:MNXR112251/> + <brsynth:MNXR112252/> + <brsynth:MNXR116656/> + <brsynth:MNXR117266/> + <brsynth:MNXR139515/> + <brsynth:MNXR139637/> + <brsynth:MNXR112249/> + <brsynth:MNXR116655/> + <brsynth:MNXR103150/> + <brsynth:MNXR112248/> + <brsynth:MNXR116654/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="1"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.4741875610167627"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-71.55654770059041"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-71.55654770059041"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-71.55654770059041"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-26.40520582450108"/> + <brsynth:error value="2.9407032504945367"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="MNXM34" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM83" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.99"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.32"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H].O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O"/> + <brsynth:rp2_transfo_id value="TRS_0_1_9"/> + <brsynth:rule_ids> + <brsynth:RR-02-bedda4e2f5001e0c-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR111250/> + <brsynth:MNXR111499/> + <brsynth:MNXR113543/> + <brsynth:MNXR118024/> + <brsynth:MNXR139549/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.5518755963407151"/> + <brsynth:idx_in_path value="2"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.4741875610167627"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-153.36328074340173"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-119.13360567395966"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1501.0650763644926"/> + <brsynth:error value="11.000567449695138"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM11" stoichiometry="2" constant="true"/> + </listOfProducts> + </reaction> + <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC_0_0" fbc:upperFluxBound="BRS_FBC_10000_0"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <bqbiol:is> + <rdf:Bag> + <rdf:li rdf:resource="http://identifiers.org/ec-code/1.3.99.31"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="[H]C(=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]>>[H]C(=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])=C([H])C([H])=C(C([H])=C([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]"/> + <brsynth:rp2_transfo_id value="TRS_0_0_1"/> + <brsynth:rule_ids> + <brsynth:RR-02-ae41ec5771136ea5-14-F/> + </brsynth:rule_ids> + <brsynth:tmpl_rxn_ids> + <brsynth:MNXR125832/> + </brsynth:tmpl_rxn_ids> + <brsynth:rule_score value="0.7358363677022237"/> + <brsynth:idx_in_path value="3"/> + <brsynth:selenzy/> + <brsynth:fba_biomass> + <brsynth:value value="0.0"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.4741875610167627"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="162.18254376952495"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="162.18254376952495"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="162.18254376952495"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-27.202610383152432"/> + <brsynth:error value="12.808033567928218"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <listOfReactants> + <speciesReference species="CMPD_0000000001" stoichiometry="1" constant="true"/> + <speciesReference species="MNXM35" stoichiometry="4" constant="true"/> + </listOfReactants> + <listOfProducts> + <speciesReference species="MNXM24" stoichiometry="4" constant="true"/> + <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> + </listOfProducts> + </reaction> + </listOfReactions> + <groups:listOfGroups> + <groups:group metaid="_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299" groups:id="rp_pathway" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_93eef40c447d295fa61df9270c5fd909ec2ba7ee9883090552c0466873cd4299"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:fba_biomass> + <brsynth:value value="0.8769972144269784"/> + <brsynth:units value="gDW / gDW / hour"/> + </brsynth:fba_biomass> + <brsynth:fba_fraction> + <brsynth:value value="0.4741875610167627"/> + <brsynth:units value="milimole / gDW / hour"/> + </brsynth:fba_fraction> + <brsynth:thermo_dG0_prime> + <brsynth:value value="-28.507609605022708"/> + <brsynth:error value="19.469504383090346"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG0_prime> + <brsynth:thermo_dGm_prime> + <brsynth:value value="-62.737284674464775"/> + <brsynth:error value="19.469504383090346"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dGm_prime> + <brsynth:thermo_dG_prime> + <brsynth:value value="-28.507609605022708"/> + <brsynth:error value="19.469504383090346"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG_prime> + <brsynth:thermo_dG> + <brsynth:value value="-1554.6728925721447"/> + <brsynth:error value="19.469504383090346"/> + <brsynth:units value="kilojoule / mole"/> + </brsynth:thermo_dG> + <brsynth:global_score value="0.9863117098808288"/> + </brsynth:brsynth> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="rxn_1"/> + <groups:member groups:idRef="rxn_2"/> + <groups:member groups:idRef="rxn_3"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a" groups:id="rp_intermediate_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_613b064337553014ede418c67180137a4561ff11b13f3bfa1a2765ef37ac375a"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="CMPD_0000000001"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579" groups:id="rp_trunk_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_564fce39b23c6cf87d12dc2c612448384fd2cd980fe3fc07829e2ef802645579"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM34"/> + <groups:member groups:idRef="CMPD_0000000003"/> + <groups:member groups:idRef="CMPD_0000000001"/> + <groups:member groups:idRef="MNXM83"/> + <groups:member groups:idRef="TARGET_0000000001"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378" groups:id="rp_completed_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_9e3154173c97366b3980dd1642e1e35d0bdfc3274abc744e89ecb518bcd48378"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM24"/> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM35"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3" groups:id="rp_sink_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#_58b3b59284e0d918d6d3f3bcadc2d757726da7594cd899cad4e745836ac967a3"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM34"/> + <groups:member groups:idRef="MNXM11"/> + <groups:member groups:idRef="MNXM83"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189" groups:id="rp_fba_ignored_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#a0f48a6fe4f833a3d15abd7ee5b944b97d629570ac09588e9fb6fdf6196ab189"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="MNXM24"/> + <groups:member groups:idRef="MNXM35"/> + </groups:listOfMembers> + </groups:group> + <groups:group metaid="fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8" groups:id="rp_thermo_substituted_species" groups:kind="collection"> + <annotation> + <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:BRSynth rdf:about="#fb9b29ba20af773fed953f1d6726905a453f235c9a4baa7217f02760bc2057f8"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"/> + </rdf:BRSynth> + </rdf:RDF> + </annotation> + <groups:listOfMembers> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM24"/> + <groups:member groups:idRef="MNXM35"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>