Mercurial > repos > bgruening > openbabel_remduplicates

comparison ob_remDuplicates.xml @ 7:65254472e5b4 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit ed9b6859de648aa5f7cde483732f5df20aaff90e
author bgruening
date Tue, 07 May 2019 13:36:16 -0400
parents 75d6c2b7907a
children 50ca8845e7f5
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6:d751e92477ea 7:65254472e5b4
1 <tool id="openbabel_remDuplicates" name="Remove duplicated molecules" version="@VERSION@.0"> 1 <tool id="openbabel_remDuplicates" name="Remove duplicated molecules" version="@VERSION@.0">
2 <description></description> 2 <description>from a library of compounds</description>
3 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism--> 3 <!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
4 <macros> 4 <macros>
5 <import>macros.xml</import> 5 <import>macros.xml</import>
6 </macros> 6 </macros>
7 <expand macro="requirements"/> 7 <expand macro="requirements"/>
58 **Input** 58 **Input**
59 59
60 | - `InChI`_ 60 | - `InChI`_
61 | - `SMILES Format`_ 61 | - `SMILES Format`_
62 62
63 .. _InChI: http://www.iupac.org/home/publications/e-resources/inchi.html 63 .. _InChI: https://en.wikipedia.org/wiki/International_Chemical_Identifier
64 .. _SMILES Format: http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification 64 .. _SMILES Format: http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification
65 65
66 ----- 66 -----
67 67
68 .. class:: infomark 68 .. class:: infomark