Mercurial > repos > bgruening > openbabel_remove_protonation_state
comparison remove_protonation_state.xml @ 13:b578d0c101cd draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 1fe240ef0064a1a4a66d9be1ccace53824280b75"
author | bgruening |
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date | Mon, 19 Oct 2020 14:43:40 +0000 |
parents | bf4e668b6690 |
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12:bf4e668b6690 | 13:b578d0c101cd |
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1 <tool id="openbabel_remove_protonation_state" name="Remove protonation state" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> | 1 <tool id="openbabel_remove_protonation_state" name="Remove protonation state" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> |
2 <description>of every atom</description> | 2 <description>of every atom</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 <token name="@GALAXY_VERSION@">0</token> | 6 <token name="@GALAXY_VERSION@">1</token> |
7 </macros> | 7 </macros> |
8 <expand macro="requirements"/> | 8 <expand macro="requirements"/> |
9 <command detect_errors="aggressive"> | 9 <command detect_errors="aggressive"> |
10 <![CDATA[ | 10 <![CDATA[ |
11 python '$__tool_directory__/remove_protonation_state.py' | 11 python '$__tool_directory__/remove_protonation_state.py' |
23 <tests> | 23 <tests> |
24 <test> | 24 <test> |
25 <param name="infile" ftype="sdf" value="CID_2244.sdf"/> | 25 <param name="infile" ftype="sdf" value="CID_2244.sdf"/> |
26 <output name="outfile" ftype="sdf" file="ob_remove_protonation_state.sdf" lines_diff="2" /> | 26 <output name="outfile" ftype="sdf" file="ob_remove_protonation_state.sdf" lines_diff="2" /> |
27 </test> | 27 </test> |
28 <test> | |
29 <param name="infile" ftype="inchi" value="na-sal.inchi"/> | |
30 <output name="outfile" ftype="inchi" file="ob_remove_protonation_state.inchi" /> | |
31 </test> | |
28 </tests> | 32 </tests> |
29 <help> | 33 <help> |
30 <![CDATA[ | 34 <![CDATA[ |
31 | 35 |
32 .. class:: infomark | 36 .. class:: infomark |