Mercurial > repos > tduigou > selenzy_wrapper
changeset 0:ef4112ead31c draft
planemo upload for repository https://github.com/brsynth/selenzy-wrapper commit 71e08a724df679ce0b7e7e01d5994de9ea4012a3
author | tduigou |
---|---|
date | Tue, 23 May 2023 15:02:50 +0000 |
parents | |
children | 9d092acc97ec |
files | selenzy_wrapper.xml test-data/pathway.xml test-data/taxID.tsv test-data/uniprod_ids_out.csv test-data/uniprod_ids_out.xml |
diffstat | 5 files changed, 10204 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/selenzy_wrapper.xml Tue May 23 15:02:50 2023 +0000 @@ -0,0 +1,122 @@ +<tool id="selenzy-wrapper" name="Selenzyme" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.09"> + <description>Performs enzyme selection from a reaction query</description> + <macros> + <token name="@VERSION_SUFFIX@">0</token> + <token name="@TOOL_VERSION@">0.3.0</token> + </macros> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">selenzy_wrapper</requirement> + </requirements> + <command detect_errors="exit_code"><![CDATA[ + python -m selenzy_wrapper '$pathway' '$uniprot_ids' + --nb_targets '$adv.nb_targets' + --d '$adv.direction' + $adv.NoMSA + #if str($host_taxID_type_conditional.host_taxID_type) == "tsv": + --host_taxID `sed 1d ${host_taxID_type_conditional.host_taxID_file}` + #else: + --host_taxID '$host_taxID_type_conditional.host_taxID_int' + #end if + #if str($adv.enzyme_taxIDs) != "": + --enzyme_taxIDs '$adv.enzyme_taxIDs' + #end if + --nb_ids '$adv.nb_ids' + --to_csv '$uniprot_ids_csv' + --data-path "\${TMPDIR:-.}" + ]]></command> + <inputs> + <param name="pathway" type="data" format="sbml" label="Pathway (SBML)" /> + <conditional name="host_taxID_type_conditional"> + <param name="host_taxID_type" type="select" label="Host taxon ID type"> + <option value="integer" selected="True">Value</option> + <option value="tsv">File</option> + </param> + <when value="integer"> + <param name="host_taxID_int" type="integer" label="Host taxon ID value" value="83333" help="default: 83333 [E. coli K12]" /> + </when> + <when value="tsv"> + <param name="host_taxID_file" type="data" format="tsv" label="Host taxon ID file" /> + </when> + </conditional> + <section name="adv" title="Advanced Options" expanded="false"> + <param name="enzyme_taxIDs" type="text" value="" label="Comma separated taxon IDs of output enzyme sequences" /> + <param name="nb_ids" type="integer" value="-1" label="Number of uniprot IDs with top score to keep" help=" Number of enzyme IDs to display in results (after taxon IDs filtering) [default = -1 (no limit)]" /> + <param name="nb_targets" type="integer" value="500" min="1" label="Number of targets to display in results" help="Number of targets to display in results (before taxon IDs filtering) [default = 500]" /> + <param name="direction" type="float" value="0" label="Use similarity values for preferred reaction direction only" help="You can choose to rank similarities in both reaction directions or to use only the direction of the reaction based on a consensus list that has been generated according to reaction information based on curated information from MetaCyc (Metabolic Pathway Database) [default=0 (OFF)]" /> + <param argument="--NoMSA" type="boolean" falsevalue="--NoMSA" truevalue="" checked="true" display="checkboxes" label="Do not compute MSA/conservation scores ?" help="Do not compute Multiple Sequence Alignment and conservation scores ? (MSA scores are computed by default)" /> + </section> + </inputs> + <outputs> + <data name="uniprot_ids" format="sbml" label="Uniprot IDs (SBML)" /> + <data name="uniprot_ids_csv" format="csv" label="Uniprot IDs (CSV)" /> + </outputs> + <tests> + <test> + <!-- test 1: check if identical outputs are produced with default parameters --> + <param name="pathway" value="pathway.xml" /> + <output name="uniprot_ids" file="uniprod_ids_out.xml" compare="diff" sort="true"/> + <output name="uniprot_ids_csv" file="uniprod_ids_out.csv" ftype="csv" compare="diff"/> + </test> + <test> + <!-- test 2: check with taxon ID from a file --> + <param name="pathway" value="pathway.xml" /> + <conditional name="input_sim_type"> + <param name="host_taxID_type" value="tsv" /> + </conditional> + <param name="host_taxID_file" value="taxID.tsv" /> + <output name="uniprot_ids" file="uniprod_ids_out.xml" compare="diff" sort="true"/> + <output name="uniprot_ids_csv" file="uniprod_ids_out.csv" ftype="csv" compare="diff"/> + </test> + </tests> + <help><![CDATA[ +Selenzyme +================ + +Selenzyme searches for enzymes corresponding to each reaction of the pathway. It performs a reaction similarity search in the reference reaction database `MetaNetX <https://www.metanetx.org/>`_ and outputs an updated SBML file annotated with the enzyme UniProt IDs, as well as in CSV format. + +Input +----- + +* **Pathway (SBML)**\ : SBML pathway file +* **Number of targets to display in results**\ : (integer) Number of targets to display in results (before taxon IDs filtering) [default = 500] +* **Number of uniprot IDs with top score to keep**\ : (integer) Number of enzyme IDs to display in results (after taxon IDs filtering) [default = -1 (no limit)] +* **Use similarity values for preferred reaction direction only**\ : (float) Use similarity values for preferred reaction direction only [default=0 (OFF)] +* **Do not compute MSA/conservation scores ?**\ : (boolean) Do not compute Multiple Sequence Alignment and conservation scores ? (MSA scores are computed by default) +* **Host taxon ID**\ : (string) Taxon ID of the chassis (default: 83333 [E. coli K12]) +* **Comma separated taxon IDs of output enzyme sequences**\ : (string) Comma separated taxon IDs of output enzyme sequences + +Output +------ + +* **Uniprot IDs (SBML)**\ : Annotated SBML pathway. +* **Uniprot IDs (CSV)**\ : Annotated CSV pathway. + +Project Links +------------------ + +* `GitHub <https://github.com/brsynth/selenzy-wrapper>`_ + +Version +---------- + +0.3.0 + +Authors +------- +* **Joan Hérisson** + +License +------- + +* `MIT <https://github.com/brsynth/selenzy-wrapper/blob/master/LICENSE>`_ + +Acknowledgments +--------------- + +* Thomas Duigou + + ]]></help> + <citations> + <citation type="doi">10.1093/bioinformatics/bty065</citation> + </citations> +</tool> \ No newline at end of file
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xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:bqbiol="http://biomodels.net/biology-qualifiers/"> + <rdf:Description rdf:about="#a6e267be12defb7184259624f5adc519108c6c6adfe6be13f64b649567cb6df1"> + <bqbiol:is> + <rdf:Bag/> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth rdf:about="#a6e267be12defb7184259624f5adc519108c6c6adfe6be13f64b649567cb6df1"> + <brsynth:brsynth xmlns:brsynth="http://brsynth.eu"> + <brsynth:smiles value="O=P(O)(O)OP(=O)(O)O"/> + <brsynth:inchi value="InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)"/> + <brsynth:inchikey value="XPPKVPWEQAFLFU-UHFFFAOYSA-N"/> + <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="-1966.8036657706114"/> + <brsynth:units value="kilojoule / mole"/> + 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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/2.5.1.32"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.99"/> + <rdf:li rdf:resource="http://identifiers.org/ec-code/2.5.1.96"/> + </rdf:Bag> + </bqbiol:is> + </rdf:Description> + <rdf:BRSynth 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<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#" 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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="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 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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="CMPD_0000000001"/> + <groups:member groups:idRef="MNXM34"/> + <groups:member groups:idRef="TARGET_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 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="MNXM24"/> + <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="MNXM34"/> + <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="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="MNXM24"/> + <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/taxID.tsv Tue May 23 15:02:50 2023 +0000 @@ -0,0 +1,2 @@ +#ID +83333 \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/uniprod_ids_out.csv Tue May 23 15:02:50 2023 +0000 @@ -0,0 +1,1486 @@ +Name,Type,Part,Step +P0AD57,gene,P0AD57,1 +P60472,gene,P60472,1 +P60473,gene,P60473,1 +P60474,gene,P60474,1 +P22873,gene,P22873,1 +P0AD58,gene,P0AD58,1 +P60475,gene,P60475,1 +P22939,gene,P22939,1 +P21684,gene,P21684,1 +Q8Z9A5,gene,Q8Z9A5,1 +Q5PD68,gene,Q5PD68,1 +Q6D8D8,gene,Q6D8D8,1 +Q7VRE1,gene,Q7VRE1,1 +Q8D2G7,gene,Q8D2G7,1 +Q8ZH61,gene,Q8ZH61,1 +Q8ZRP2,gene,Q8ZRP2,1 +P57330,gene,P57330,1 +Q667J4,gene,Q667J4,1 +Q6FCH1,gene,Q6FCH1,1 +Q6LN28,gene,Q6LN28,1 +Q7N8P2,gene,Q7N8P2,1 +Q89AP0,gene,Q89AP0,1 +Q8K9S6,gene,Q8K9S6,1 +P57537,gene,P57537,1 +Q8K9A0,gene,Q8K9A0,1 +P44916,gene,P44916,1 +P44938,gene,P44938,1 +Q5E3E3,gene,Q5E3E3,1 +Q5WZ40,gene,Q5WZ40,1 +Q5X7N9,gene,Q5X7N9,1 +Q7MIG4,gene,Q7MIG4,1 +Q7VM20,gene,Q7VM20,1 +Q83BV5,gene,Q83BV5,1 +Q87EH7,gene,Q87EH7,1 +Q8DBF7,gene,Q8DBF7,1 +Q8EGH1,gene,Q8EGH1,1 +Q9PEH8,gene,Q9PEH8,1 +P45204,gene,P45204,1 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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="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 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="MNXM24"/> + <groups:member groups:idRef="TARGET_0000000001"/> + <groups:member groups:idRef="MNXM35"/> + </groups:listOfMembers> + </groups:group> + </groups:listOfGroups> + </model> +</sbml>