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1 <tool id="chemfp_butina_clustering" name="Taylor-Butina Clustering" version="0.1">
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2 <description>of molecular libraries</description>
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3 <requirements>
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4 <requirement type="package" version="1.1p1">chemfp</requirement>
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5 </requirements>
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6 <command interpreter='python'>
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7 butina_clustering.py $infile $threshold $outfile 4
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8 </command>
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9 <inputs>
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10 <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/>
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11 <param name='threshold' type='float' value='0.8' ></param>
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12 </inputs>
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13 <outputs>
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14 <data format="txt" name="outfile" />
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15 </outputs>
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16 <tests>
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17 <test>
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18 <param name="infile" ftype="fps" value="q.fps"/>
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19 <param name='threshold' value='0.8' ></param>
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20 <output name="outfile" ftype="txt" file='Taylor-Butina_Clustering_on_data_q.txt'/>
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21 </test>
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22 </tests>
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23 <help>
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24
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25
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26 **What it does**
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27 Molecule library clustering using the Taylor-Butina algorithm.
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28
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29 -----
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30
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31 **Example**
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32
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33 * input::
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34
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35 - fingerprints in FPS format
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36
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37 #FPS1
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38 #num_bits=881
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39 #type=CACTVS-E_SCREEN/1.0 extended=2
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40 #software=CACTVS/unknown
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41 #source=/home/mohammed/galaxy-central/database/files/000/dataset_423.dat
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42 #date=2012-02-09T13:20:37
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43 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701487e960cc0bed3248000580644626004101b4844805901b041c2e
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44 19511e45039b8b2926101609401b13e40800000000000100200000040080000010000002000000000000 55169009
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45 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701087e960cc0bed3248000580644626004101b4844805901b041c2e
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46 19111e45039b8b2926105609401313e40800000000000100200000040080000010000002000000000000 55079807
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47 ........
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48
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49 - Tanimoto threshold : 0.8 (between 0 and 1)
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50
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51 * output::
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52
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53 0 true singletons
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54 =>
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55
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56 0 false singletons
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57 =>
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58
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59 1 clusters
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60 55091849 has 12 other members
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61 => 6499094 6485578 55079807 3153534 55102353 55091466 55091416 6485577 55169009 55091752 55091467 55168823
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62
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63 </help>
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64
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65 </tool>
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