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1 <tool id="chemfp_butina_clustering" name="Taylor-Butina Clustering" version="0.1">
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6
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2 <description>of molecular fingerprints</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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6
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7 butina_clustering.py
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8 -i $infile
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9 -t $threshold
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10 -o $outfile
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11 -p 4
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12 </command>
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13 <inputs>
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14 <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/>
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15 <param name='threshold' type='float' value='0.8'/>
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16 </inputs>
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17 <outputs>
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18 <data format="tabular" name="outfile" label="${tool.name} on ${on_string}"/>
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19 </outputs>
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20 <tests>
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21 <test>
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22 <param name="infile" ftype="fps" value="q.fps"/>
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23 <param name='threshold' value='0.8' ></param>
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24 <output name="outfile" ftype="tabular" file='Taylor-Butina_Clustering_on_data_q.txt'/>
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25 </test>
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26 </tests>
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27 <help>
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28
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29 **Note**. You need molecular fingerprints in FPS format. Open Babel Fastsearch index is not supported.
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30
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31 **What it does**
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32 Molecule library clustering using the Taylor-Butina algorithm.
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33
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34 -----
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35
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36 **Example**
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37
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38 * input::
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39
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40 - fingerprints in FPS format
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41
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42 #FPS1
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43 #num_bits=881
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44 #type=CACTVS-E_SCREEN/1.0 extended=2
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45 #software=CACTVS/unknown
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46 #source=/home/mohammed/galaxy-central/database/files/000/dataset_423.dat
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47 #date=2012-02-09T13:20:37
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48 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701487e960cc0bed3248000580644626004101b4844805901b041c2e
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49 19511e45039b8b2926101609401b13e40800000000000100200000040080000010000002000000000000 55169009
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50 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701087e960cc0bed3248000580644626004101b4844805901b041c2e
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51 19111e45039b8b2926105609401313e40800000000000100200000040080000010000002000000000000 55079807
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52 ........
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53
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54 - Tanimoto threshold : 0.8 (between 0 and 1)
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55
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56 * output::
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57
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58 0 true singletons
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59 =>
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60
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61 0 false singletons
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62 =>
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63
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64 1 clusters
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65 55091849 has 12 other members
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66 => 6499094 6485578 55079807 3153534 55102353 55091466 55091416 6485577 55169009 55091752 55091467 55168823
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67
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68 </help>
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69
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70 </tool>
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