Mercurial > repos > bgruening > openbabel_remove_protonation_state
comparison remove_protonation_state.xml @ 0:0eabdfaef1d1 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 01da22e4184a5a6f6a3dd4631a7b9c31d1b6d502
| author | bgruening |
|---|---|
| date | Sat, 20 May 2017 08:40:31 -0400 |
| parents | |
| children | 00263ca6ffb8 |
comparison
equal
deleted
inserted
replaced
| -1:000000000000 | 0:0eabdfaef1d1 |
|---|---|
| 1 <tool id="openbabel_remove_protonation_state" name="Remove protonation state" version="@VERSION@.0"> | |
| 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--> | |
| 4 <macros> | |
| 5 <import>macros.xml</import> | |
| 6 </macros> | |
| 7 <expand macro="requirements"/> | |
| 8 <command detect_errors="aggressive"> | |
| 9 <![CDATA[ | |
| 10 python '$__tool_directory__/remove_protonation_state.py' | |
| 11 -i '$infile' | |
| 12 -o '$outfile' | |
| 13 --iformat '${infile.ext}' | |
| 14 ]]> | |
| 15 </command> | |
| 16 <inputs> | |
| 17 <expand macro="infile_all_types"/> | |
| 18 </inputs> | |
| 19 <outputs> | |
| 20 <expand macro="output_like_input"/> | |
| 21 </outputs> | |
| 22 <tests> | |
| 23 <test> | |
| 24 <param name="infile" ftype="sdf" value="CID_2244.sdf"/> | |
| 25 <output name="outfile" ftype="sdf" file="ob_remove_protonation_state.sdf" lines_diff="2" /> | |
| 26 </test> | |
| 27 </tests> | |
| 28 <help> | |
| 29 <![CDATA[ | |
| 30 | |
| 31 .. class:: infomark | |
| 32 | |
| 33 **What this tool does** | |
| 34 | |
| 35 Removes the protonation state of every atom. | |
| 36 | |
| 37 | |
| 38 ]]> | |
| 39 </help> | |
| 40 <expand macro="citations"/> | |
| 41 </tool> |