Mercurial > repos > bgruening > ctb_rdkit_descriptors

comparison rdkit_descriptors.xml @ 1:13c6f797f1c3 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit e47eeb5a5744d0989b0225fd9602bce912a5e517
author bgruening
date Tue, 21 May 2019 09:08:54 -0400
parents 749cc765636b
children 6674260c1459
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0:749cc765636b 1:13c6f797f1c3
1 <tool id="ctb_rdkit_descriptors" name="Descriptors" version="0.4"> 1 <tool id="ctb_rdkit_descriptors" name="Descriptors" version="0.5">
2 <description>calculated with RDKit</description> 2 <description>calculated with RDKit</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 <requirements> 4 <requirements>
5 <requirement type="package" version="2019.03.1">rdkit</requirement> 5 <requirement type="package" version="2019.03.1">rdkit</requirement>
6 6
7 </requirements> 7 </requirements>
8 <command> 8 <command detect_errors="exit_code">
9 <![CDATA[ 9 <![CDATA[
10 python '$__tool_directory__/rdkit_descriptors.py' 10 python '$__tool_directory__/rdkit_descriptors.py'
11 -i '${infile}' 11 -i '${infile}'
12 --iformat '${infile.ext}' 12 --iformat '${infile.ext}'
13 -o '${outfile}' 13 -o '${outfile}'