--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/filter_compounds.xml	Tue Mar 22 16:06:54 2022 +0000
@@ -0,0 +1,48 @@
+<tool id="filter_orgmet_anorg" name="Filter organometallics and/or anorganics" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <description>from a library of compounds</description>
+    <macros>
+        <import>macros.xml</import>
+    </macros>
+    <expand macro="creator"/>
+    <expand macro="requirements"/>
+    <command detect_errors="aggressive">
+        <![CDATA[
+            python '$__tool_directory__/filter_compounds.py'
+              -i '${infile}'
+              -o '${outfile}'
+              $metorg
+              $anorg
+        ]]>
+    </command>
+    <inputs>
+        <param name="infile" type="data" format="smi" label="Select input file"
+               help="Currently only SMILES identifiers are allowed as an input."/>
+        <param name="metorg" type="boolean" checked="false" truevalue="-m" falsevalue=""
+               label="Filter out organometallic compounds?"/>
+        <param name="anorg" type="boolean" checked="false" truevalue="-a" falsevalue=""
+               label="Filter out anorganic compounds?"/>
+    </inputs>
+    <outputs>
+        <data format="smi" name="outfile"/>
+    </outputs>
+    <tests>
+        <test>
+            <param name="infile" ftype="smi" value="input_all.smi"/>
+            <param name="metorg" value="true"/>
+            <param name="anorg" value="true"/>
+            <output name="outfile" ftype="smi" file="output_all.smi"/>
+        </test>
+        <test>
+            <param name="infile" ftype="smi" value="input_all_table.smi"/>
+            <param name="metorg" value="true"/>
+            <param name="anorg" value="true"/>
+            <output name="outfile" ftype="smi" file="output_all_table.smi"/>
+        </test>
+    </tests>
+    <help>
+        <![CDATA[
+            @HELP@
+        ]]>
+    </help>
+</tool>
+