Mercurial > repos > bgruening > openbabel_subsearch
comparison subsearch.xml @ 7:ab2b9d87b067 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author | bgruening |
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date | Tue, 07 May 2019 13:34:19 -0400 |
parents | 98e12cc1f3a8 |
children | 171c94786a56 |
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6:9a83f24376b0 | 7:ab2b9d87b067 |
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17 --processors "\${GALAXY_SLOTS:-12}" | 17 --processors "\${GALAXY_SLOTS:-12}" |
18 | 18 |
19 ]]> | 19 ]]> |
20 </command> | 20 </command> |
21 <inputs> | 21 <inputs> |
22 <param name="query" type='data' format="tabular,smi,sdf,inchi,txt" label="query"/> | 22 <param name="query" type='data' format="tabular,smi,sdf,inchi,txt" label="Query"/> |
23 <param name="fastsearch" type='data' format="obfs" label="OpenBabel Fastsearch Index" help="The OpenBabel fastsearch index can be created with the convert tool."/> | 23 <param name="fastsearch" type='data' format="obfs" label="OpenBabel Fastsearch Index" help="The OpenBabel fastsearch index can be created with the compound conversion tool."/> |
24 <param name="max_candidates" type="integer" value="4000" label="The maximum number of candidates"/> | 24 <param name="max_candidates" type="integer" value="4000" label="Maximum number of candidates"/> |
25 <param name='oformat' type='select' format='text' label="Output format."> | 25 <param name='oformat' type='select' format='text' label="Output format"> |
26 <option value='smi'>SMILES</option> | 26 <option value='smi'>SMILES</option> |
27 <option value='inchi'>InChI</option> | 27 <option value='inchi'>InChI</option> |
28 <option value='sdf'>SD-Files</option> | 28 <option value='sdf'>SD-Files</option> |
29 <option value='mol2'>mol2</option> | 29 <option value='mol2'>mol2</option> |
30 <option value='names'>Return the molecule names only</option> | 30 <option value='names'>Return the molecule names only</option> |
42 </outputs> | 42 </outputs> |
43 <tests> | 43 <tests> |
44 <test> | 44 <test> |
45 <param name="query" ftype="sdf" value="CID_2244.sdf"/> | 45 <param name="query" ftype="sdf" value="CID_2244.sdf"/> |
46 <param name="fastsearch" value="ob_convert_on_CID2244_obfs.txt" ftype="obfs" > | 46 <param name="fastsearch" value="ob_convert_on_CID2244_obfs.txt" ftype="obfs" > |
47 <composite_data value='molecule.sdf' ftype="sdf"/> | 47 <composite_data value='molecule.sdf' /> |
48 <composite_data value='molecule.fs'/> | 48 <composite_data value='molecule.fs'/> |
49 </param> | 49 </param> |
50 <param name="oformat" value="names" /> | 50 <param name="oformat" value="names" /> |
51 <output name="outfile" ftype="tabular" file="ob_subsearch_with_CID2244.tabular" /> | 51 <output name="outfile" ftype="tabular" file="ob_subsearch_with_CID2244.tabular" /> |
52 </test> | 52 </test> |