| Previous changeset 0:a0e07a0bc047 (2023-11-27) Next changeset 2:1dc9f5a3163d (2023-12-01) |
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Commit message:
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit ad718c989f31829edc89e039e56644a95dab6791 |
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modified:
rem_complex.xml |
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| diff -r a0e07a0bc047 -r e0ca9dfcdb18 rem_complex.xml --- a/rem_complex.xml Mon Nov 27 09:04:04 2023 +0000 +++ b/rem_complex.xml Fri Dec 01 10:24:50 2023 +0000 |
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| @@ -1,4 +1,4 @@ -<tool id="rem_complex" name="Remove coordination complexes" version="@TOOL_VERSION@+galaxy0" profile="21.09"> +<tool id="rem_complex" name="Remove coordination complexes" version="@TOOL_VERSION@+galaxy1" profile="21.09"> <description>Remove molecular coordination complexes from a list of structure representations</description> <macros> <import>macros.xml</import> @@ -7,12 +7,18 @@ <requirement type="package" version="1.5.3">pandas</requirement> <requirement type="package" version="3.1.1">openbabel</requirement> </requirements> + <command detect_errors="exit_code"><![CDATA[ python $__tool_directory__/rem_complex.py -i '${input}' -iformat '${input.ext}' -o '${output}' ]]></command> + + <environment_variables> + <environment_variable name="OPENBLAS_NUM_THREADS">1</environment_variable> + </environment_variables> + <inputs> <param name="input" format="inchi,smi,csv" type="data" help="Accepted input formats: CSV, SMI, and InChI."/> </inputs> |