changeset 1:9142d12aa3a9 draft

"planemo upload for repository https://github.com/brsynth/rpFbaAnalysis commit ee9dd570c679d19cb4cdd54cc7414f64ca4cd07d"
author ggricourt
date Fri, 11 Feb 2022 16:10:33 +0000
parents 33464679bbe5
children 7f6f0555dad8
files README README.md config/job_conf.xml config/tool_conf.xml test-data/iAF1260.xml test-data/iAF1260.xml.gz wrap.xml
diffstat 7 files changed, 40 insertions(+), 150414 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/README	Fri Feb 11 16:10:33 2022 +0000
@@ -0,0 +1,36 @@
+# rpFbaAnalysis -- Run OptGene, OptKnock with an heterologous pathway
+
+The open-source software package rpFbaAnalysis is available here : https://github.com/brsynth/rptools/tree/master/rptools/rpFbaAnalysis
+
+## How to run rpFbaAnalysis wrapper tests
+
+In order to execute tests on rpFbaAnalysis wrapper, you need to:
+
+  - Connect to your galaxy instance in interactive mode:
+
+  ```bash
+    docker exec -it -u root galaxy_galaxy_1 bash
+  ```
+  - Copy all the contents of `test-data` folder into your own test-data directory which is located in your local galaxy instance : `/galaxy/test-data`. It contains all the input files and expected output files needed for the tests.
+
+  - Install Planemo:
+  You can see here the documentation for Planemo Installation : https://planemo.readthedocs.io/en/latest/installation.html
+  Note that they recommand to install Planemo by setting up a virtual environment:
+
+  ```bash
+  python3 -m venv planemo
+  . planemo/bin/activate
+  pip install -U planemo
+  ```
+
+  Upgrade pip if needed.
+
+  - run the tests:
+
+  ```bash
+  planemo test --conda_channels conda-forge --conda_debug tools/BRSynthTools/rpFbaAnalysis/wrap.xml
+  ```
+
+  IMPORTANT: Maybe you will need to remove CONDA from your PATH for the command `planemo test` to run correctly. To do that, you can edit this file `~/.bashrc`, comment this line `PATH="/root/anaconda3/bin:$PATH"` and save changes.
+
+  Planemo will output an html test summary `tool_test_output.html`.
--- a/README.md	Thu Feb 10 12:04:05 2022 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,36 +0,0 @@
-# rpFbaAnalysis -- Run OptGene, OptKnock with an heterologous pathway
-
-The open-source software package rpFbaAnalysis is available here : https://github.com/brsynth/rptools/tree/master/rptools/rpFbaAnalysis
-
-## How to run rpFbaAnalysis wrapper tests
-
-In order to execute tests on rpFbaAnalysis wrapper, you need to:
-
-  - Connect to your galaxy instance in interactive mode:
-
-  ```bash
-    docker exec -it -u root galaxy_galaxy_1 bash
-  ```
-  - Copy all the contents of `test-data` folder into your own test-data directory which is located in your local galaxy instance : `/galaxy/test-data`. It contains all the input files and expected output files needed for the tests.
-
-  - Install Planemo:
-  You can see here the documentation for Planemo Installation : https://planemo.readthedocs.io/en/latest/installation.html
-  Note that they recommand to install Planemo by setting up a virtual environment:
-
-  ```bash
-  python3 -m venv planemo
-  . planemo/bin/activate
-  pip install -U planemo
-  ```
-
-  Upgrade pip if needed.
-
-  - run the tests:
-
-  ```bash
-  planemo test --conda_channels conda-forge --conda_debug tools/BRSynthTools/rpFbaAnalysis/wrap.xml
-  ```
-
-  IMPORTANT: Maybe you will need to remove CONDA from your PATH for the command `planemo test` to run correctly. To do that, you can edit this file `~/.bashrc`, comment this line `PATH="/root/anaconda3/bin:$PATH"` and save changes.
-
-  Planemo will output an html test summary `tool_test_output.html`.
--- a/config/job_conf.xml	Thu Feb 10 12:04:05 2022 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1 +0,0 @@
-    <tool id="rp_fba_analysis" destination="local" />
--- a/config/tool_conf.xml	Thu Feb 10 12:04:05 2022 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,3 +0,0 @@
-  <section id="sbc-pa" name="SynBioCAD Pathway Analysis">
-    <tool file="synbiocad-galaxy-wrappers/rpFbaAnalysis/wrap.xml" />
-  </section>
--- a/test-data/iAF1260.xml	Thu Feb 10 12:04:05 2022 +0000
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,150370 +0,0 @@
-<?xml version='1.0' encoding='UTF-8'?>
-<sbml xmlns:fbc="http://www.sbml.org/sbml/level3/version1/fbc/version2" xmlns="http://www.sbml.org/sbml/level3/version1/core" level="3" version="1" sboTerm="SBO:0000624" fbc:required="false">
-  <model fbc:strict="true" id="iAF1260">
-    <listOfUnitDefinitions>
-      <unitDefinition id="mmol_per_gDW_per_hr">
-        <listOfUnits>
-          <unit kind="mole" scale="-3" multiplier="1" exponent="1"/>
-          <unit kind="gram" scale="0" multiplier="1" exponent="-1"/>
-          <unit kind="second" scale="0" multiplier="3600" exponent="-1"/>
-        </listOfUnits>
-      </unitDefinition>
-    </listOfUnitDefinitions>
-    <fbc:listOfObjectives fbc:activeObjective="obj">
-      <fbc:objective fbc:id="obj" fbc:type="maximize">
-        <fbc:listOfFluxObjectives>
-          <fbc:fluxObjective fbc:reaction="R_BIOMASS_Ec_iAF1260_core_59p81M" fbc:coefficient="1"/>
-        </fbc:listOfFluxObjectives>
-      </fbc:objective>
-    </fbc:listOfObjectives>
-    <listOfParameters>
-      <parameter value="-999999" id="cobra_default_lb" sboTerm="SBO:0000626" constant="true" units="mmol_per_gDW_per_hr"/>
-      <parameter value="999999" id="cobra_default_ub" sboTerm="SBO:0000626" constant="true" units="mmol_per_gDW_per_hr"/>
-      <parameter value="0" id="cobra_0_bound" sboTerm="SBO:0000626" constant="true" units="mmol_per_gDW_per_hr"/>
-      <parameter id="R_ATPM_upper_bound" value="8.39" sboTerm="SBO:0000625" constant="true" units="mmol_per_gDW_per_hr"/>
-      <parameter id="R_ATPM_lower_bound" value="8.39" sboTerm="SBO:0000625" constant="true" units="mmol_per_gDW_per_hr"/>
-      <parameter id="R_EX_cbl1_e_lower_bound" value="-0.01" sboTerm="SBO:0000625" constant="true" units="mmol_per_gDW_per_hr"/>
-      <parameter id="R_EX_o2_e_lower_bound" value="-18.5" sboTerm="SBO:0000625" constant="true" units="mmol_per_gDW_per_hr"/>
-      <parameter id="R_EX_glc__D_e_lower_bound" value="-8" sboTerm="SBO:0000625" constant="true" units="mmol_per_gDW_per_hr"/>
-    </listOfParameters>
-    <listOfCompartments>
-      <compartment id="c" name="cytosol" constant="true"/>
-      <compartment id="p" name="periplasm" constant="true"/>
-      <compartment id="e" name="extracellular space" constant="true"/>
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-                  <rdf:li rdf:resource="http://identifiers.org/metanetx.reaction/MNXR105133"/>
-                </rdf:Bag>
-              </bqbiol:is>
-            </rdf:Description>
-          </rdf:RDF>
-        </sbml:annotation>
-        <listOfReactants>
-          <speciesReference species="M_udcpp_c" stoichiometry="1" constant="true"/>
-          <speciesReference species="M_udpLa4fn_c" stoichiometry="1" constant="true"/>
-        </listOfReactants>
-        <listOfProducts>
-          <speciesReference species="M_uLa4fn_c" stoichiometry="1" constant="true"/>
-          <speciesReference species="M_udp_c" stoichiometry="1" constant="true"/>
-        </listOfProducts>
-        <fbc:geneProductAssociation>
-          <fbc:geneProductRef fbc:geneProduct="G_b2254"/>
-        </fbc:geneProductAssociation>
-      </reaction>
-      <reaction id="R_UPP3MT" fast="false" reversible="false" name="Uroporphyrinogen methyltransferase" metaid="R_UPP3MT" sboTerm="SBO:0000176" fbc:upperFluxBound="cobra_default_ub" fbc:lowerFluxBound="cobra_0_bound">
-        <sbml:annotation xmlns:sbml="http://www.sbml.org/sbml/level3/version1/core">
-          <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#">
-            <rdf:Description rdf:about="#R_UPP3MT">
-              <bqbiol:is xmlns:bqbiol="http://biomodels.net/biology-qualifiers/">
-                <rdf:Bag>
-                  <rdf:li rdf:resource="http://identifiers.org/bigg.reaction/UPP3MT"/>
-                  <rdf:li rdf:resource="http://identifiers.org/biocyc/META:RXN-13403"/>
-                  <rdf:li rdf:resource="http://identifiers.org/ec-code/2.1.1.107"/>
-                  <rdf:li rdf:resource="http://identifiers.org/kegg.reaction/R03194"/>
-                  <rdf:li rdf:resource="http://identifiers.org/metanetx.reaction/MNXR105137"/>
-                  <rdf:li rdf:resource="http://identifiers.org/rhea/32462"/>
-                  <rdf:li rdf:resource="http://identifiers.org/rhea/32461"/>
-                  <rdf:li rdf:resource="http://identifiers.org/rhea/32459"/>
-                  <rdf:li rdf:resource="http://identifiers.org/rhea/32460"/>
-                  <rdf:li rdf:resource="http://identifiers.org/seed.reaction/rxn02287"/>
-                </rdf:Bag>
-              </bqbiol:is>
-            </rdf:Description>
-          </rdf:RDF>
-        </sbml:annotation>
-        <listOfReactants>
-          <speciesReference species="M_amet_c" stoichiometry="2" constant="true"/>
-          <speciesReference species="M_uppg3_c" stoichiometry="1" constant="true"/>
-        </listOfReactants>
-        <listOfProducts>
-          <speciesReference species="M_ahcys_c" stoichiometry="2" constant="true"/>
-          <speciesReference species="M_dscl_c" stoichiometry="1" constant="true"/>
-          <speciesReference species="M_h_c" stoichiometry="1" constant="true"/>
-        </listOfProducts>
-        <fbc:geneProductAssociation>
-          <fbc:or>
-            <fbc:geneProductRef fbc:geneProduct="G_b3368"/>
-            <fbc:geneProductRef fbc:geneProduct="G_b3803"/>
-          </fbc:or>
-        </fbc:geneProductAssociation>
-      </reaction>
-      <reaction id="R_UPP3S" fast="false" reversible="false" name="Uroporphyrinogen-III synthase" metaid="R_UPP3S" sboTerm="SBO:0000176" fbc:upperFluxBound="cobra_default_ub" fbc:lowerFluxBound="cobra_0_bound">
-        <sbml:annotation xmlns:sbml="http://www.sbml.org/sbml/level3/version1/core">
-          <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#">
-            <rdf:Description rdf:about="#R_UPP3S">
-              <bqbiol:is xmlns:bqbiol="http://biomodels.net/biology-qualifiers/">
-                <rdf:Bag>
-                  <rdf:li rdf:resource="http://identifiers.org/bigg.reaction/UPP3S"/>
-                  <rdf:li rdf:resource="http://identifiers.org/biocyc/META:UROGENIIISYN-RXN"/>
-                  <rdf:li rdf:resource="http://identifiers.org/ec-code/4.2.1.75"/>
-                  <rdf:li rdf:resource="http://identifiers.org/kegg.reaction/R03165"/>
-                  <rdf:li rdf:resource="http://identifiers.org/metanetx.reaction/MNXR105139"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-MMU-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-DME-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-RNO-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-SCE-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-DRE-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-CFA-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-TGU-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-SSC-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-HSA-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-GGA-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-GGA-421482"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-XTR-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-BTA-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/reactome.reaction/R-SPO-189488"/>
-                  <rdf:li rdf:resource="http://identifiers.org/rhea/18966"/>
-                  <rdf:li rdf:resource="http://identifiers.org/rhea/18968"/>
-                  <rdf:li rdf:resource="http://identifiers.org/rhea/18965"/>
-                  <rdf:li rdf:resource="http://identifiers.org/rhea/18967"/>
-                  <rdf:li rdf:resource="http://identifiers.org/seed.reaction/rxn02264"/>
-                </rdf:Bag>
-              </bqbiol:is>
-            </rdf:Description>
-          </rdf:RDF>
-        </sbml:annotation>
-        <listOfReactants>
-          <speciesReference species="M_hmbil_c" stoichiometry="1" constant="true"/>
-        </listOfReactants>
-        <listOfProducts>
-          <speciesReference species="M_h2o_c" stoichiometry="1" constant="true"/>
-          <speciesReference species="M_uppg3_c" stoichiometry="1" constant="true"/>
-        </listOfProducts>
-        <fbc:geneProductAssociation>
-          <fbc:geneProductRef fbc:geneProduct="G_b3804"/>
-        </fbc:geneProductAssociation>
-      </reaction>
-    </listOfReactions>
-  </model>
-</sbml>
Binary file test-data/iAF1260.xml.gz has changed
--- a/wrap.xml	Thu Feb 10 12:04:05 2022 +0000
+++ b/wrap.xml	Fri Feb 11 16:10:33 2022 +0000
@@ -1,7 +1,7 @@
-<tool id="rpfa" name="rpFbaAnalysis" version="@TOOL_VERSION@" profile="19.09">
-    <description>rpFbaAnalysis: run OptGene, OptKnock with an heterologous pathway</description>
+<tool id="rp_fba_analysis" name="rpFbaAnalysis" version="@TOOL_VERSION@" profile="19.09">
+    <description>Run OptGene, OptKnock with an heterologous pathway</description>
     <macros>
-        <token name="@TOOL_VERSION@">1.0.0</token>
+        <token name="@TOOL_VERSION@">1.0.1</token>
     </macros>
     <requirements>
         <requirement type="package" version="@TOOL_VERSION@">rpfa</requirement>
@@ -65,7 +65,7 @@
     <tests>
         <test>
         <!-- test 1: check if identical outputs are produced with R_BIOMASS__3 biomass name ID and BiGG model (iCN718)  -->
-            <param name="model" value="iAF1260.xml" />
+            <param name="model" value="iAF1260.xml.gz" />
             <param name="pathway" value="butanol.xml" />
             <param name="medium" value="butanol.csv" />
             <param name="biomass_rxn_id" value="BIOMASS_Ec_iAF1260_core_59p81M" />