Mercurial > repos > jfb > kinatest_r_7_7testing

changeset 5:72f4afa46265 draft

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Uploaded
author jfb
date Tue, 06 Feb 2018 17:25:40 -0500
parents 2f3df9b1c05b
children 64c66b59d769
files kinatestid_r.xml
diffstat 1 files changed, 46 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/kinatestid_r.xml	Tue Feb 06 17:25:40 2018 -0500
@@ -0,0 +1,46 @@
+<tool id="kinatestid_r" name="Kinatest-ID 7_to_7" version="0.1.0">
+    <description>calculate optimal substrates</description>
+    <requirements>
+       <requirement type="package">R</requirement>
+    </requirements>
+    <command><![CDATA[
+        ln -s '$__tool_directory__/screener7-7.csv' screener &&
+        ln -s '$substrates' input1 && 
+        ln -s '$negatives' input2 && 
+        ln -s '$SBF' input3 &&
+        Rscript '$__tool_directory__/Kinatest-R_part1.R' &&
+        Rscript '$__tool_directory__/Kinatest-R_part2.R' &&
+        mv output1 output1.csv &&
+        mv output2 output2.csv &&
+        mv output3 output3.csv
+    ]]></command>
+    <inputs>
+        <param format="csv" name="substrates" type="data" label="Positive/Phosphorylated Substrate List"/>
+        <param format="csv" name="negatives" type="data" label="Negative/unPhosphorylated Substrate List"/>
+        <param format="csv" name="SBF" type="data" label="Substrate Background Frequency List"/>
+    </inputs>      
+    <outputs>
+        <data format="csv" name="SDtable" from_work_dir="output1.csv" label="Standard Deviation Table"/>
+        <data format="csv" name="EPM" from_work_dir="output2.csv" label="Endogenous Probability Matrix"/>
+        <data format="csv" name="Characterization" from_work_dir="output3.csv" label="Characterization Table"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="substrates" ftype="csv" value="substrates.csv"/>
+            <param name="negatives" ftype="csv" value="negatives.csv"/>
+            <param name="SBF" ftype="csv" value="SBF.csv"/>
+            <output name="SDtable" file="SDtable.csv"/>
+            <output name="EPM" file="EPM.csv"/>
+            <output name="Characterization" file="Characterization.csv"/>
+        </test>
+    </tests>
+
+    
+    <help><![CDATA[
+This tool is intended for use in conjunction with KinaMine.jar and Negative Motif Finder.  Using the outputs from those two functions (The Positive and Negative substrates as well as the Substrate Background Frequency) this tool calculates optimal substrates
+    ]]></help>
+    <citations>
+        <citation type="doi">10.1021/ja507164a</citation>
+    </citations>
+</tool>
+