# HG changeset patch
# User recetox
# Date 1723040871 0
# Node ID c12a49b04ca07845c7a7824a2972f1a096e673a9

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/mfassignr commit 1ff446e70246c4f538a8636d2bcdad11d9d342d6

diff -r 000000000000 -r c12a49b04ca0 macros.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Wed Aug 07 14:27:51 2024 +0000
@@ -0,0 +1,50 @@
+<macros>
+    <token name="@TOOL_VERSION@">1.0.3</token>
+    <xml name="requirements">
+        <requirements>
+            <requirement type="package" version="@TOOL_VERSION@">r-mfassignr</requirement>
+        </requirements>
+    </xml>
+
+    <xml name="refs">
+        <xrefs>
+               <xref type="bio.tools">mfassignr</xref>
+        </xrefs>
+    </xml>
+
+    <xml name="creator">
+        <creator>
+            <person
+                givenName="Zargham"
+                familyName="Ahmad"
+                url="https://github.com/zargham-ahmad"
+                identifier="0000-0002-6096-224X" />
+            <organization
+                url="https://www.recetox.muni.cz/"
+                email="GalaxyToolsDevelopmentandDeployment@space.muni.cz"
+                name="RECETOX MUNI" />
+        </creator>
+    </xml>
+
+    <xml name="isofiltr_param">
+        <param name="peaks" type="data" format="tabular" label="Input Peak Data"
+        help="The input data frame containing abundance and peak mass."/>
+        <param name="SN" type="float" value="0" label="Signal-to-Noise Ratio"
+        help="Sets the noise cut for the data; peaks below this value will not be evaluated."/>
+        <param name="Carbrat" type="float" value="60" min="5" label="Maximum 13C/12C Ratio"
+        help="Sets the maximum allowed ratio for matching 13C isotopes."/>
+        <param name="Sulfrat" type="float" value="30" label="Maximum 34S/32S Ratio"
+        help="Sets the maximum allowed ratio for matching 34S isotopes."/>
+        <param name="Sulferr" type="float" value="5" label="Maximum Error for 34S Matching (ppm)"
+        help="Sets the maximum allowed error (ppm) for 34S mass matching."/>
+        <param name="Carberr" type="float" value="5" label="Maximum Error for 13C Matching (ppm)"
+        help="Sets the maximum allowed error (ppm) for 13C mass matching."/>
+    </xml>
+
+    <xml name="citations">
+        <citations>
+            <citation type="doi">10.1016/j.envres.2020.110114</citation>
+        </citations>        
+    </xml>
+
+</macros>
diff -r 000000000000 -r c12a49b04ca0 mfassignr_isofiltr.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/mfassignr_isofiltr.xml	Wed Aug 07 14:27:51 2024 +0000
@@ -0,0 +1,64 @@
+<tool id="mfassignr_isofiltr" name="MFAssignR IsoFiltR" version="@TOOL_VERSION@+galaxy0">
+    <description>
+        IsoFiltR separates likely isotopic masses from monoisotopic masses in a mass list.
+    </description>
+    <macros>
+        <import>macros.xml</import>
+    </macros>
+    <expand macro="creator" />
+    <expand macro="refs" />
+
+    <expand macro="requirements" />
+    <command detect_errors="exit_code"><![CDATA[
+        Rscript
+            -e 'source("${mfassignr_isofiltr}")'
+    ]]>
+    </command>
+    <configfiles>
+        <configfile name="mfassignr_isofiltr"><![CDATA[
+            peaks <- read.table("$peaks", header=TRUE, sep="\t")
+            result <- MFAssignR::IsoFiltR(
+                peaks = peaks,
+                SN = $SN,
+                Carbrat = $Carbrat,
+                Sulfrat = $Sulfrat,
+                Sulferr = $Sulferr,
+                Carberr = $Carberr
+            )
+            
+            write.table(result[["Mono"]], file="$mono_out", sep="\t", row.names=FALSE)
+            write.table(result[["Iso"]], file="$iso_out", sep="\t", row.names=FALSE)
+        ]]></configfile>
+    </configfiles>
+    <inputs>
+        <expand macro="isofiltr_param"/>
+    </inputs>
+    <outputs>
+        <data name="mono_out" format="tabular" label="Monoisotopic Masses"/>
+        <data name="iso_out" format="tabular" label="Isotopic Masses"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="peaks" value="QC1_1_POS_500.tabular" ftype="tabular"/>
+            <output name="mono_out" file="isofiltr_output1.tabular" ftype="tabular"/>
+            <output name="iso_out" file="isofiltr_output2.tabular" ftype="tabular"/>
+        </test>
+    </tests>
+    <help>
+        IsoFiltR identifies and separates likely isotopic masses from monoisotopic masses in a mass list. 
+        This should be done prior to formula assignment to reduce incorrect formula assignments.
+        
+        The input is a table containing abundance and peak mass in the following format:
+
+        +--------------------+-------------------+------------------------+
+        | mz                 | area              | rt                     |
+        +====================+===================+========================+
+        | 110.03486266079899 | 3410926.862054969 | 190.03735922916195     |
+        +--------------------+-------------------+------------------------+
+        | 110.05988136843429 | 7658687.858       | 241.17645551084158     |
+        +--------------------+-------------------+------------------------+
+        | ...                | ...               | ...                    |
+        +--------------------+-------------------+------------------------+
+    </help>
+    <expand macro="citations"/>
+</tool>
diff -r 000000000000 -r c12a49b04ca0 test-data/QC1_1_POS_500.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/QC1_1_POS_500.tabular	Wed Aug 07 14:27:51 2024 +0000
@@ -0,0 +1,11676 @@
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diff -r 000000000000 -r c12a49b04ca0 test-data/isofiltr_output1.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/isofiltr_output1.tabular	Wed Aug 07 14:27:51 2024 +0000
@@ -0,0 +1,9203 @@
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diff -r 000000000000 -r c12a49b04ca0 test-data/isofiltr_output2.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/isofiltr_output2.tabular	Wed Aug 07 14:27:51 2024 +0000
@@ -0,0 +1,2474 @@
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