Mercurial > repos > tduigou > inchi_to_sink
changeset 0:ef125d2f57c3 draft
"planemo upload commit 2f1af427fa4c4f2aad53ab94c4cdb51456c66019-dirty"
| author | tduigou |
|---|---|
| date | Mon, 31 Jan 2022 16:40:21 +0000 |
| parents | |
| children | b560a9e57ccf |
| files | inchi_to_sink.xml test-data/sink_to-detect_choline.csv |
| diffstat | 2 files changed, 62 insertions(+), 0 deletions(-) [+] |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/inchi_to_sink.xml Mon Jan 31 16:40:21 2022 +0000 @@ -0,0 +1,60 @@ +<tool id="inchi_to_sink" name="Inchi to sink" version="@TOOL_VERSION@" profile="19.09"> + <description>Convert InChI input to CSV sink</description> + <macros> + <token name="@TOOL_VERSION@">1.0.0</token> + </macros> + <requirements> + <requirement type="package" version="0.5">echo</requirement> + </requirements> + <command detect_errors="exit_code"><![CDATA[ + echo -e '"name","inchi"\n"$source_name","$source_inchi"' > '$sink' + ]]></command> + <inputs> + <param name="source_inchi" type="text" label="Source InChI" optional="false"> + <validator type="empty_field" message="InChI string is required"/> + </param> + <param name="source_name" type="text" value="target" label="Source name"> + <validator type="empty_field" message="Source name is required"/> + </param> + </inputs> + <outputs> + <data name="sink" format="csv" label="${tool.name} - ${source_name}" /> + </outputs> + <tests> + <test> + <!-- test 1: check if identical outputs are produced --> + <param name="source_inchi" value="InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1" /> + <param name="source_name" value="Choline" /> + <output name="sink" file="sink_to-detect_choline.csv" ftype="csv" compare="diff"/> + </test> + </tests> + <help><![CDATA[ +Inchi to sink +=============== + +Convert Inchi string to CSV sink file for Retropath2.0 Input. + +Input +----- + +Required: + +* **source_inchi**\ : (string) Inchi string + +Optional: + +* **source_name**\ : (string) Inchi name (Default=target) + + +Version +---------- + +1.0.0 + +Authors +------- + +* **Kenza BAZI KABBAJ** + + ]]></help> +</tool>