Mercurial > repos > recetox > recetox_msfinder

changeset 1:29fc1af350f5 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox_msfinder commit 7fc8ad942c34ccd1f80cfc67bfb0254631bac16c
author recetox
date Thu, 02 Feb 2023 09:19:40 +0000
parents 7cda9aef13f3
children 42ec41fe2329
files macros.xml recetox_msfinder.xml
diffstat 2 files changed, 6 insertions(+), 16 deletions(-) [+]
line wrap: on
line diff
--- a/macros.xml	Tue Dec 13 13:26:29 2022 +0000
+++ b/macros.xml	Thu Feb 02 09:19:40 2023 +0000
@@ -1,8 +1,8 @@
 <macros>
-    <token name="@TOOL_VERSION@">3.5.2</token>
+    <token name="@TOOL_VERSION@">v3.5.2-rcx0</token>
     <xml name="requirements">
         <requirements>
-            <container type="docker">recetox/recetox-msfinder:3.5.2-0</container>
+            <container type="docker">recetox/recetox-msfinder:v3.5.2-rcx0</container>
         </requirements>
     </xml>
     <xml name="creator">
@@ -37,8 +37,7 @@
         <param name="LewisAndSeniorCheck" type="boolean" checked="True" truevalue="True" falsevalue="False" label="LewisAndSeniorCheck"
             help="Generate formula candidates that match the valence rules of formula elements." />
     </xml>
-    <xml name="element_check_parameter">
-        <!-- Element Checks -->
+    <!-- Element Checks <xml name="element_check_parameter">
         <param name="Ocheck" type="boolean" checked="True" truevalue="True" falsevalue="False" label="Ocheck" />
         <param name="Ncheck" type="boolean" checked="True" truevalue="True" falsevalue="False" label="Ncheck" />
         <param name="Pcheck" type="boolean" checked="True" truevalue="True" falsevalue="False" label="Pcheck" />
@@ -48,7 +47,7 @@
         <param name="BrCheck" type="boolean" checked="True" truevalue="True" falsevalue="False" label="BrCheck" />
         <param name="Icheck" type="boolean" checked="True" truevalue="True" falsevalue="False" label="Icheck" />
         <param name="SiCheck" type="boolean" checked="True" truevalue="True" falsevalue="False" label="SiCheck" />
-    </xml>
+    </xml>  -->
     <xml name="output">
         <data name="annotated_data" format="msp" />
     </xml>
--- a/recetox_msfinder.xml	Tue Dec 13 13:26:29 2022 +0000
+++ b/recetox_msfinder.xml	Thu Feb 02 09:19:40 2023 +0000
@@ -21,15 +21,6 @@
             "Ms1Tolerance=$Ms1Tolerance" \
 			"MassToleranceType=$MassToleranceType" \
 			"StructurePredictionTimeOut=$StructurePredictionTimeOut" \
-			"Ocheck=$element_selection.Ocheck" \
-            "Ncheck=$element_selection.Ncheck" \
-            "Pcheck=$element_selection.Pcheck" \
-            "Scheck=$element_selection.Scheck" \
-            "Fcheck=$element_selection.Fcheck" \
-            "ClCheck=$element_selection.ClCheck" \
-            "BrCheck=$element_selection.BrCheck" \
-            "Icheck=$element_selection.Icheck" \
-            "SiCheck=$element_selection.SiCheck" \
             "LewisAndSeniorCheck=$LewisAndSeniorCheck" \
 			"IsUseRtForFilteringCandidates=False" \
 			"RtToleranceForStructureElucidation=2.5" \
@@ -48,9 +39,9 @@
     <inputs>
         <expand macro="input" />
         <expand macro="parameter" />
-        <section name="element_selection" title="Element Selection" expanded="true" help="Generate formula candidates that just contain the elements selected by the users.">
+        <!-- <section name="element_selection" title="Element Selection" expanded="true" help="Generate formula candidates that just contain the elements selected by the users.">
             <expand macro="element_check_parameter" />
-        </section>
+        </section> -->
     </inputs>
 
     <outputs>