Mercurial > repos > bgruening > shape_it

annotate shape-it.xml @ 0:31f5b5421a02 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
author bgruening
date Mon, 22 May 2017 03:02:57 -0400
parents
children d7ecb50b2b66
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
1 <tool id="ctb_shapeit" name="Shape alignment" version="1.0.1.0">
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
2 <description>Against a database of molecules (shape-it)</description>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
3 <requirements>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
4 <requirement type="package" version="1.0.1">shape_it</requirement>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
5 </requirements>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
6 <command detect_errors="aggressive">
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
7 <![CDATA[
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
8
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
9 ln -s ${database} ./database.${database.ext} &&
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
10 ln -s ${reference} ./reference.${reference.ext} &&
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
11
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
12 shape-it
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
13 --format ${database.ext}
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
14 --dbase ./database.${database.ext}
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
15 --reference ./reference.${reference.ext}
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
16 --addIterations $addIterations
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
17 #if int($best) > 0:
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
18 --best $best
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
19 #end if
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
20 --cutoff $cutoff
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
21 #if $scores:
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
22 --scores $output_scores
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
23 #end if
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
24 --rankBy $rankBy
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
25 $noref
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
26 $scoreonly
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
27 --out ./result.${database.ext}
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
28
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
29 &&
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
30 mv ./result.${database.ext} '$output'
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
31 ]]>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
32 </command>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
33 <inputs>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
34 <param name="reference" type="data" format='sdf,mol,mol2' label="Refrence molecule (with 3D coordinates)" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
35 <param name="database" type="data" format='sdf,mol,mol2' label="Database of molecules (with 3D coordinates)" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
36 <param name="cutoff" type="float" value="0.0" label="Only molecules with a score higher than the cutoff are reported."
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
37 help="The scoring function is defined by the scoring scheme.">
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
38 <validator type="in_range" min="0.0" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
39 </param>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
40 <param name='addIterations' type='integer' value='0' label='Perform N additional optimization steps with the simulated annealing procedure'
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
41 help="The default value is set to 0, which refers to only a local gradient ascent."/>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
42 <param name='best' type='integer' value='0' label='The N best scoring molecules are reported' help="0 means all molecules are reported"/>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
43 <param name='scores' type='boolean' truevalue='yes' falsevalue='' label='Output a Tab-delimited text file with the scores of molecules' checked="false" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
44 <param name='noref' type='boolean' truevalue='--noRef' falsevalue='' label='The reference molecule is not written into the output files' checked="false" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
45 <param name='scoreonly' type='boolean' truevalue='--scoreOnly' falsevalue=''
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
46 label='Only the volume overlap between the reference and the given pose is computed' checked="false" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
47 <param name='rankBy' type='select' format='text' label="This option defines the used scoring scheme">
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
48 <option value='TANIMOTO'>Tanimoto</option>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
49 <option value='TVERSKY_REF'>TVERSKY_REF</option>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
50 <option value='TVERSKY_DB'>TVERSKY_DB</option>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
51 </param>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
52 </inputs>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
53 <outputs>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
54 <data name="output" format_source='database' />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
55 <data name="output_scores" format="tabular">
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
56 <filter>scores is True</filter>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
57 </data>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
58 </outputs>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
59 <tests>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
60 <test>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
61 <param name="database" ftype='sdf' value="CID_3033.sdf" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
62 <param name="reference" ftype="sdf" value='CID_3037.sdf' />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
63 <param name="cutoff" value="0.0" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
64 <param name='addIterations' value='0' />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
65 <param name='best' value='0' />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
66 <param name='scoreonly' value="true" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
67 <output name="output" ftype='sdf' file="shapeit_on_CID3033_and_CID3037.sdf" lines_diff="4" />
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
68 </test>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
69 </tests>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
70 <help>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
71 <![CDATA[
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
72
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
73
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
74 .. class:: infomark
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
75
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
76 **What this tool does**
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
77
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
78 Shape-it_ is a tool that aligns a reference molecule against a set of database
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
79 molecules using the shape of the molecules as the align criterion.
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
80 It is based on the use of `gaussian volumes as descriptor for molecular shape`_ as it was introduced by Grant and Pickup.
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
81
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
82 The program expects one reference molecule with
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
83 its three-dimensional coordinates and one database files containing one
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
84 or more molecules in three dimensions. The results are either the alignment
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
85 of all database molecules and their respective scores or the N best
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
86 scoring molecules of the complete database.
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
87
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
88 .. _gaussian volumes as descriptor for molecular shape: http://pubs.acs.org/doi/abs/10.1021/j100011a016
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
89 .. _Shape-it: http://silicos-it.be.s3-website-eu-west-1.amazonaws.com/software/shape-it/1.0.1/shape-it.html
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
90
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
91 -----
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
92
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
93 .. class:: infomark
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
94
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
95 **Input**
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
96
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
97
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
98 | - `formates recognized by OpenBabel`_
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
99
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
100 .. _formates recognized by OpenBabel: http://openbabel.org/wiki/Category:Formats
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
101
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
102 * Example::
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
103
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
104 - database
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
105 27 28 0 0 0 0 0 0 0999 V2000
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
106 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
107 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
108 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
109 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
110 -0.0011 -0.0002 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
111 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
112 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
113 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
114 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
115 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
116 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
117 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
118 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
119 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
120 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
121 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
122 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
123 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
124 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
125 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
126 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
127 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
128 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
129 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
130 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
131 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
132 0.3872 2.8487 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
133 1 14 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
134 2 15 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
135 3 8 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
136 3 26 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
137 4 9 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
138 4 27 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
139 5 6 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
140 5 7 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
141 .....
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
142
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
143 - reference
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
144
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
145 30 31 0 0 0 0 0 0 0999 V2000
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
146 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
147 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
148 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
149 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
150 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
151 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
152 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
153 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
154 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
155 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
156 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
157 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
158 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
159 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
160 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
161 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
162 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
163 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
164 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
165 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
166 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
167 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
168 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
169 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
170 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
171 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
172 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
173 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
174 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
175 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
176 1 14 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
177 2 15 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
178 3 16 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
179 3 30 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
180 4 16 2 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
181 5 7 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
182 5 9 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
183 5 22 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
184 6 7 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
185 6 8 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
186 ......
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
187
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
188 - cutoff : 0.0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
189
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
190 -----
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
191
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
192 .. class:: infomark
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
193
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
194 **Output**
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
195
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
196 * Example::
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
197
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
198 27 28 0 0 0 0 0 0 0 0999 V2000
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
199 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
200 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
201 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
202 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
203 -0.0011 -0.0002 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
204 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
205 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
206 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
207 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
208 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
209 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
210 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
211 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
212 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
213 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
214 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
215 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
216 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
217 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
218 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
219 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
220 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
221 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
222 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
223 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
224 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
225 0.3872 2.8487 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
226 1 14 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
227 2 15 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
228 3 8 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
229 3 26 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
230 4 9 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
231 4 27 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
232 5 6 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
233 5 7 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
234 5 18 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
235 5 19 1 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
236 6 8 2 0 0 0 0
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
237 ......
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
238
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
239
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
240 ]]>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
241 </help>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
242 <citations>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
243 <citation type="doi">10.1021/j100011a016</citation>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
244 </citations>
31f5b5421a02 planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
bgruening
parents:
diff changeset
245 </tool>