--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/cluster_butina.xml	Tue Jul 21 05:23:57 2020 -0400
@@ -0,0 +1,123 @@
+<tool id="ctb_im_cluster_butina" name="Butina Cluster" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
+    <description>using RDKit</description>
+    <macros>
+        <import>macros.xml</import>
+        <token name="@GALAXY_VERSION@">0</token>
+    </macros>
+    <expand macro="requirements" />
+    <command detect_errors="exit_code"><![CDATA[
+        cluster_butina
+            -i '$infile'
+            -if sdf
+            -t '$threshold'
+            -d '$descriptor_opts'
+            -m '$metric_opts'
+            #if $number != ''
+                -n '$number'
+            #end if
+            -e '$exclude'
+            #if $fragment_opts:
+                --fragment-method '$fragment_opts'
+            #end if
+            #if $field_conditional.use_field == 't':
+                #if $field_conditional.field:
+                    -f '$field_conditional.field'
+                    $field_conditional.field_opts
+                #end if
+            #end if
+            $output_fragment
+            --meta
+            -o outp
+            -of sdf &>> $logfile &&
+        cat outp_metrics.txt &>> $logfile &&
+        gzip -d outp.sdf.gz
+    ]]></command>
+    <inputs>
+        <param name="infile" type="data" format="sdf" label="Input file" help="Input file in SDF format"/>
+        <param name="threshold" min="0" max="1" type="float" value="0.7" label="Threshold" help="Similarity clustering threshold (1.0 means identical)"/>
+        <param name="descriptor_opts" type="select" label="Descriptor Options" help="Descriptor or fingerprint type (default rdkit)">
+            <option value="rdkit" selected="true">rdkit</option>
+            <option value="maccs">maccs</option>
+            <option value="morgan2">morgan2</option>
+            <option value="morgan3">morgan3</option>
+        </param>
+        <param name="metric_opts" type="select" label="Similarity metric" help="Default is the Tanimoto coefficient">
+            <option value="tanimoto" selected="true">tanimoto</option>
+            <option value="asymmetric">asymmetric</option>
+            <option value="braunblanquet">braunblanquet</option>
+            <option value="cosine">cosine</option>
+            <option value="dice">dice</option>
+            <option value="kulczynski">kulczynski</option>
+            <option value="mcconnaughey">mcconnaughey</option>
+            <option value="rogotgoldberg">rogotgoldberg</option>
+            <option value="russel">russel</option>
+            <option value="sokal">sokal</option>
+        </param>
+        <param name="number" type="integer" optional="true" label="Maximum number for diverse subset selection" help="Maximum number to pick for diverse subset selection. Leave blank for no maximum."/>
+        <param name="exclude" min="0" max="1" type="float" value="0.9" label="Exclude threshold" help="Threshold for excluding structures in diverse subset selection (1.0 means identical)"/>
+        <param name="fragment_opts" type="select" optional="true" label="Find single fragment" help="Find single fragment if more than one">
+            <option value="hac" selected="true">Biggest by heavy atom count</option>
+            <option value="mw">Biggest by molecular weight</option>
+        </param>
+        <param name="output_fragment" type="boolean" label="Output Fragment" truevalue="--output-fragment" falsevalue="" help="Output the biggest fragment rather than the original molecule"/>
+        <conditional name="field_conditional">
+            <param name="use_field" type="boolean" label="Use field" truevalue="t" falsevalue="f" help="Use a field to optimize diverse subset selection"/>
+            <when value="t">
+                <param name="field" type="text" label="Field" help="Field to use to optimise diverse subset selection"/>
+                <param name="field_opts" type="select" label="Field options" help="pick lowest or highest value specified by the 'field' component">
+                    <option value="--min" selected="true">min</option>
+                    <option value="--max">max</option>
+                </param>
+            </when>
+            <when value="f" />
+        </conditional>
+    </inputs>
+
+    <expand macro="outputs" />
+    <tests>
+        <test>
+            <param name="infile" value="Kinase_inhibs.sdf" ftype="sdf"/>
+            <param name="descriptor_opts" value="rdkit"/>
+            <param name="metric_opts" value="tanimoto"/>
+            <param name="threshold" value="0.6"/>
+            <param name="fragment_opts" value="hac"/>
+            <output name="outfile" ftype='sdf' file="cluster_butina_output1.sdf"/>
+            <output name="logfile">
+                <assert_contents>
+                    <has_text text="Found 30 clusters"/>
+                </assert_contents>
+            </output>
+        </test>
+    </tests>
+    <help><![CDATA[
+
+.. class:: infomark
+
+**What this tool does**
+
+This tool performs Butina clustering for a set of input molecules, using the chemistry toolkit RDKit, and returns results in SDF format.
+
+
+-----
+
+.. class:: infomark
+
+**Input**
+
+| - Molecules in `SDF format`_
+| - A number of other parameters can be set, including the fingerprint type and the similarity metric to use.
+
+.. _SDF format: http://en.wikipedia.org/wiki/Chemical_table_file
+
+
+-----
+
+.. class:: infomark
+
+ **Output**
+
+SD file containing clusters.
+
+    ]]></help>
+    <expand macro="citations"/>
+</tool>
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