Mercurial > repos > tduigou > rptools_rpranker
view test-data/rp_013_0001.xml @ 5:889d937f7bcd draft default tip
planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/rptools commit 162ee89a8e36033f32973d72dfc1b11ca27da61f-dirty
author | tduigou |
---|---|
date | Fri, 01 Dec 2023 14:31:14 +0000 |
parents | f9f7670fd5a6 |
children |
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<?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="_2db93def850b5b412e9c6bfb2f3ae31a33b90fb03a3777278e0e69de0adbd9b8" id="RP_model_013_0001" name="013_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="_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002" id="TARGET_0000000001" name="TARGET_0000000001" 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="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> <bqbiol:is> <rdf:Bag/> </bqbiol:is> </rdf:Description> <rdf:BRSynth rdf:about="#_6817bb5f7133f50744b232330f1f3009343f785b8f77602ce5f44cdd9458f002"> <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> <brsynth:smiles value="[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]"/> <brsynth:inchi value="InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)"/> <brsynth:inchikey value="TXXHDPDFNKHHGW-UHFFFAOYSA-N"/> </brsynth:brsynth> </rdf:BRSynth> </rdf:RDF> </annotation> </species> <species metaid="_565b5e3c38feed64054fc6727068060c34dcf6d8715c8474bdc4c11b810845fb" id="MNXM6" name="NADH-P-OR-NOP" 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="#_565b5e3c38feed64054fc6727068060c34dcf6d8715c8474bdc4c11b810845fb"> <bqbiol:is> <rdf:Bag/> </bqbiol:is> </rdf:Description> <rdf:BRSynth rdf:about="#_565b5e3c38feed64054fc6727068060c34dcf6d8715c8474bdc4c11b810845fb"> <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> <brsynth:smiles value="[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(OP(=O)(O[H])O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]"/> <brsynth:inchi value="InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)"/> <brsynth:inchikey value="ACFIXJIJDZMPPO-UHFFFAOYSA-N"/> </brsynth:brsynth> </rdf:BRSynth> </rdf:RDF> </annotation> </species> <species metaid="bbe0fe1f783793ad97e46a11d16e8c6c2d3b8b6c7b3aaf709af882404cf4d10a" id="MNXM188" name="H2O" 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="#bbe0fe1f783793ad97e46a11d16e8c6c2d3b8b6c7b3aaf709af882404cf4d10a"> <bqbiol:is> <rdf:Bag/> </bqbiol:is> </rdf:Description> <rdf:BRSynth rdf:about="#bbe0fe1f783793ad97e46a11d16e8c6c2d3b8b6c7b3aaf709af882404cf4d10a"> <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> <brsynth:smiles value="[H]O[H]"/> <brsynth:inchi value="InChI=1S/H2O/h1H2"/> <brsynth:inchikey value="XLYOFNOQVPJJNP-UHFFFAOYSA-N"/> </brsynth:brsynth> </rdf:BRSynth> </rdf:RDF> </annotation> </species> <species metaid="_2a301e4e848a79652a3993832c9d968953ade64ccc71ea0ef1c47184f60ec251" id="MNXM13" name="CO2" compartment="c" initialConcentration="1" 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rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> <bqbiol:is> <rdf:Bag/> </bqbiol:is> </rdf:Description> <rdf:BRSynth rdf:about="#_2c27bb432be6149f648dcec0e702fd9bdf6449fb9f730bd86eeb0b63b93d8858"> <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> <brsynth:smiles value="[H]Oc1c([H])c([H])c([H])c([H])c1O[H]"/> <brsynth:inchi value="InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H"/> <brsynth:inchikey value="YCIMNLLNPGFGHC-UHFFFAOYSA-N"/> </brsynth:brsynth> </rdf:BRSynth> </rdf:RDF> </annotation> </species> <species metaid="_4a3e4e32a6db24e5ddaa18997f93519c4ef1c0172e96160cd56ad49ecf025995" id="MNXM5" name="NADP(+)" 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="#_4a3e4e32a6db24e5ddaa18997f93519c4ef1c0172e96160cd56ad49ecf025995"> <bqbiol:is> <rdf:Bag/> </bqbiol:is> </rdf:Description> <rdf:BRSynth rdf:about="#_4a3e4e32a6db24e5ddaa18997f93519c4ef1c0172e96160cd56ad49ecf025995"> <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> <brsynth:smiles value="N=C(O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)c1"/> <brsynth:inchi value="InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1"/> <brsynth:inchikey value="XJLXINKUBYWONI-UHFFFAOYSA-O"/> </brsynth:brsynth> </rdf:BRSynth> </rdf:RDF> </annotation> </species> <species metaid="ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25" id="MNXM1" name="H(+)" 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="#ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25"> <bqbiol:is> <rdf:Bag/> </bqbiol:is> </rdf:Description> <rdf:BRSynth rdf:about="#ada4d198af79d26a0eb691008fc79b883e3ee4d3ef8ce39c18214444cc981f25"> <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> <brsynth:smiles value="[H+]"/> <brsynth:inchi value="InChI=1S/p+1"/> <brsynth:inchikey value="GPRLSGONYQIRFK-UHFFFAOYSA-N"/> </brsynth:brsynth> </rdf:BRSynth> </rdf:RDF> </annotation> </species> </listOfSpecies> <listOfParameters> <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC_10000" value="10000" units="mmol_per_gDW_per_hr" constant="true"/> <parameter metaid="dc937b59892604f5a86ac96936cd7ff09e25f18ae6b758e8014a24c7fa039e91" sboTerm="SBO:0000625" id="BRS_FBC__10000" value="-10000" units="mmol_per_gDW_per_hr" constant="true"/> </listOfParameters> <listOfReactions> <reaction metaid="_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d" sboTerm="SBO:0000176" id="rxn_3" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC__10000" fbc:upperFluxBound="BRS_FBC_10000"> <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/1.13.11.1"/> </rdf:Bag> </bqbiol:is> </rdf:Description> <rdf:BRSynth rdf:about="#_376841fa42ba139764a5509b9d817e2e540d0e228582c970025c73ae1ee77c0d"> <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> <brsynth:smiles value="[H]Oc1c([H])c([H])c([H])c([H])c1O[H].O=O>>[H+].[H+].[H]OC(=O)C([H])=C([H])C([H])=C([H])C(=O)O[H]"/> <brsynth:rp2_transfo_id value="TRS_0_0_0"/> <brsynth:rule_id value="RR-02-a0cc0be463ff412f-16-F"/> <brsynth:tmpl_rxn_id value="MNXR96458"/> <brsynth:rule_score value="0.5982208769718989"/> <brsynth:idx_in_path value="3"/> <brsynth:selenzy/> </brsynth:brsynth> </rdf:BRSynth> </rdf:RDF> </annotation> <listOfReactants> <speciesReference species="MNXM4" stoichiometry="1" constant="true"/> <speciesReference species="MNXM6" stoichiometry="1" constant="true"/> <speciesReference species="CMPD_0000000004" stoichiometry="3" constant="true"/> </listOfReactants> <listOfProducts> <speciesReference species="MNXM13" stoichiometry="1" constant="true"/> <speciesReference species="MNXM5" stoichiometry="1" constant="true"/> </listOfProducts> </reaction> <reaction metaid="c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff" sboTerm="SBO:0000176" id="rxn_2" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC__10000" fbc:upperFluxBound="BRS_FBC_10000"> <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/1.14.13.7"/> </rdf:Bag> </bqbiol:is> </rdf:Description> <rdf:BRSynth rdf:about="#c9c2d56fd0ad9d5b8cd80acad4b5df22945ab4de50db7b24db52a91a7560c3ff"> <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> <brsynth:smiles value="[H]Oc1c([H])c([H])c([H])c([H])c1[H].[H+].O=O.[H]N=C(O[H])C1=C([H])N(C2([H])OC([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C3([H])OC([H])(n4c([H])nc5c(N([H])[H])nc([H])nc54)C([H])(OP(=O)(O[H])O[H])C3([H])O[H])C([H])(O[H])C2([H])O[H])C([H])=C([H])C1([H])[H]>>[H]Oc1c([H])c([H])c([H])c([H])c1O[H].[H]O[H].N=C(O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)c1"/> <brsynth:rp2_transfo_id value="TRS_0_1_3"/> <brsynth:rule_id value="RR-02-217503934671e143-16-F"/> <brsynth:tmpl_rxn_id value="MNXR106703"/> <brsynth:rule_score value="0.5683242688496836"/> <brsynth:idx_in_path value="2"/> <brsynth:selenzy/> </brsynth:brsynth> </rdf:BRSynth> </rdf:RDF> </annotation> <listOfReactants> <speciesReference species="MNXM4" stoichiometry="1" constant="true"/> <speciesReference species="CMPD_0000000003" stoichiometry="2" constant="true"/> </listOfReactants> <listOfProducts> <speciesReference species="MNXM1" stoichiometry="1" constant="true"/> <speciesReference species="TARGET_0000000001" stoichiometry="1" constant="true"/> </listOfProducts> </reaction> <reaction metaid="_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4" sboTerm="SBO:0000176" id="rxn_1" reversible="false" fast="false" fbc:lowerFluxBound="BRS_FBC__10000" fbc:upperFluxBound="BRS_FBC_10000"> <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/4.1.1.61"/> </rdf:Bag> </bqbiol:is> </rdf:Description> <rdf:BRSynth rdf:about="#_7af1776cbbaecbf874d7f576d21891f6ad79e3b7c2e726cfd2ee9f5bd6f483c4"> <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> <brsynth:smiles value="[H+].[H]OC(=O)c1c([H])c([H])c(O[H])c([H])c1[H]>>[H]Oc1c([H])c([H])c([H])c([H])c1[H].O=C=O"/> <brsynth:rp2_transfo_id value="TRS_0_2_60"/> <brsynth:rule_id value="RR-02-d3b162f199b260fc-16-F"/> <brsynth:tmpl_rxn_id value="MNXR106877"/> <brsynth:rule_score value="0.7023718970192103"/> <brsynth:idx_in_path value="1"/> <brsynth:selenzy/> </brsynth:brsynth> </rdf:BRSynth> </rdf:RDF> </annotation> <listOfReactants> <speciesReference species="MNXM188" stoichiometry="1" constant="true"/> <speciesReference species="MNXM4" stoichiometry="1" constant="true"/> <speciesReference species="MNXM6" stoichiometry="1" constant="true"/> <speciesReference species="MNXM1" stoichiometry="3" constant="true"/> </listOfReactants> <listOfProducts> <speciesReference species="CMPD_0000000004" stoichiometry="1" constant="true"/> <speciesReference species="CMPD_0000000003" stoichiometry="1" constant="true"/> <speciesReference species="MNXM13" stoichiometry="1" constant="true"/> <speciesReference species="MNXM15" stoichiometry="1" constant="true"/> <speciesReference species="MNXM5" 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:global_score value="-1"/> </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_0000000004"/> <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="TARGET_0000000001"/> <groups:member groups:idRef="MNXM4"/> <groups:member groups:idRef="MNXM164"/> <groups:member groups:idRef="CMPD_0000000004"/> <groups:member groups:idRef="CMPD_0000000003"/> <groups:member groups:idRef="MNXM6"/> </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="MNXM5"/> <groups:member groups:idRef="MNXM13"/> <groups:member groups:idRef="MNXM2"/> <groups:member groups:idRef="MNXM1"/> </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="MNXM2"/> <groups:member groups:idRef="MNXM13"/> <groups:member groups:idRef="MNXM4"/> <groups:member groups:idRef="MNXM1"/> <groups:member groups:idRef="MNXM164"/> <groups:member groups:idRef="MNXM5"/> <groups:member groups:idRef="MNXM6"/> </groups:listOfMembers> </groups:group> </groups:listOfGroups> </model> </sbml>