Mercurial > repos > bgruening > chemfp
comparison chemfp_clustering/butina_clustering.xml @ 0:a8ac5250d59c
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author | bgruening |
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date | Tue, 26 Mar 2013 13:05:41 -0400 |
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children | 438bc12d591b |
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-1:000000000000 | 0:a8ac5250d59c |
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1 <tool id="chemfp_butina_clustering" name="Taylor-Butina Clustering" version="0.1"> | |
2 <description>of molecular libraries</description> | |
3 <requirements> | |
4 <requirement type="package" version="1.1p1">chemfp</requirement> | |
5 </requirements> | |
6 <command interpreter='python'> | |
7 butina_clustering.py $infile $threshold $outfile 4 | |
8 </command> | |
9 <inputs> | |
10 <param name="infile" type="data" format="fps" label="Finperprint dataset" help="Dataset missing? See TIP below"/> | |
11 <param name='threshold' type='float' value='0.8' ></param> | |
12 </inputs> | |
13 <outputs> | |
14 <data format="txt" name="outfile" /> | |
15 </outputs> | |
16 <tests> | |
17 <test> | |
18 <param name="infile" ftype="fps" value="q.fps"/> | |
19 <param name='threshold' value='0.8' ></param> | |
20 <output name="outfile" ftype="txt" file='Taylor-Butina_Clustering_on_data_q.txt'/> | |
21 </test> | |
22 </tests> | |
23 <help> | |
24 | |
25 | |
26 **What it does** | |
27 Molecule library clustering using the Taylor-Butina algorithm. | |
28 | |
29 ----- | |
30 | |
31 **Example** | |
32 | |
33 * input:: | |
34 | |
35 - fingerprints in FPS format | |
36 | |
37 #FPS1 | |
38 #num_bits=881 | |
39 #type=CACTVS-E_SCREEN/1.0 extended=2 | |
40 #software=CACTVS/unknown | |
41 #source=/home/mohammed/galaxy-central/database/files/000/dataset_423.dat | |
42 #date=2012-02-09T13:20:37 | |
43 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701487e960cc0bed3248000580644626004101b4844805901b041c2e | |
44 19511e45039b8b2926101609401b13e40800000000000100200000040080000010000002000000000000 55169009 | |
45 07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701087e960cc0bed3248000580644626004101b4844805901b041c2e | |
46 19111e45039b8b2926105609401313e40800000000000100200000040080000010000002000000000000 55079807 | |
47 ........ | |
48 | |
49 - Tanimoto threshold : 0.8 (between 0 and 1) | |
50 | |
51 * output:: | |
52 | |
53 0 true singletons | |
54 => | |
55 | |
56 0 false singletons | |
57 => | |
58 | |
59 1 clusters | |
60 55091849 has 12 other members | |
61 => 6499094 6485578 55079807 3153534 55102353 55091466 55091416 6485577 55169009 55091752 55091467 55168823 | |
62 | |
63 </help> | |
64 | |
65 </tool> |