Mercurial > repos > recetox > rem_complex

changeset 1:e0ca9dfcdb18 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/rem_complex commit ad718c989f31829edc89e039e56644a95dab6791
author recetox
date Fri, 01 Dec 2023 10:24:50 +0000
parents a0e07a0bc047
children 1dc9f5a3163d
files rem_complex.xml
diffstat 1 files changed, 7 insertions(+), 1 deletions(-) [+]
line wrap: on
line diff
--- a/rem_complex.xml	Mon Nov 27 09:04:04 2023 +0000
+++ b/rem_complex.xml	Fri Dec 01 10:24:50 2023 +0000
@@ -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>