Mercurial > repos > bgruening > openbabel_addh
comparison ob_addh.xml @ 13:f697d9601273 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 14:44:57 +0000 |
parents | 43167f164076 |
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12:43167f164076 | 13:f697d9601273 |
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1 <tool id="openbabel_addh" name="Add hydrogen atoms" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> | 1 <tool id="openbabel_addh" name="Add hydrogen atoms" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> |
2 <description>at a certain pH value</description> | 2 <description>at a certain pH value</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__/ob_addh.py | 11 python $__tool_directory__/ob_addh.py |
15 $polar | 15 $polar |
16 --pH "${pH_value}" | 16 --pH "${pH_value}" |
17 ]]> | 17 ]]> |
18 </command> | 18 </command> |
19 <inputs> | 19 <inputs> |
20 <expand macro="infile_all_types"/> | 20 <expand macro="infile_all_types_except_inchi"/> |
21 <param name="polar" type="boolean" truevalue="--polar" falsevalue="" label="Add hydrogens to polar atoms only (i.e. not to carbon atoms)"/> | 21 <param name="polar" type="boolean" truevalue="--polar" falsevalue="" label="Add hydrogens to polar atoms only (i.e. not to carbon atoms)"/> |
22 <param name="pH_value" type="float" value="7.4" min="0" max="14" label="Specify pH value"/> | 22 <param name="pH_value" type="float" value="7.4" min="0" max="14" label="Specify pH value"/> |
23 </inputs> | 23 </inputs> |
24 <outputs> | 24 <outputs> |
25 <expand macro="output_like_input"/> | 25 <expand macro="output_like_input"/> |