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Updating chemicaltoolbox/openbabel from version 3.1.1 to 3.2.1 #1959

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Updating chemicaltoolbox/openbabel from version 3.1.1 to 3.2.1 #1959

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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/change_title_to_metadata_value.xml
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<!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">1</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<required_files>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/distance_finder.xml
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<description>- determine the minimum distances between a molecule and a set of 3D points</description>
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">1</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<required_files>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/macros.xml
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@@ -1,5 +1,5 @@
<macros>
<token name="@TOOL_VERSION@">3.1.1</token>
<token name="@TOOL_VERSION@">3.2.1</token>

<xml name="requirements">
<requirements>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_addh.xml
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<!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">2</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<required_files>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_convert.xml
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-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">2</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<command detect_errors="aggressive">
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_depiction_svg.xml
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<description>of compounds</description>
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">2</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<command detect_errors="aggressive">
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_filter.xml
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<!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">1</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<required_files>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_genProp.xml
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<!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">2</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<required_files>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_grep.xml
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<!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">2</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<options sanitize="False"/>
<expand macro="requirements"/>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_prepare_ligands.xml
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<description>Tool to prepare ligands for docking with tools like Autodock Vina</description>
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">1</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<command detect_errors="aggressive"><![CDATA[
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_remDuplicates.xml
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<!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">1</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<command detect_errors="aggressive">
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_remIons.xml
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<!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="50000" shared_inputs="" merge_outputs="outfile"></parallelism-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">3</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<required_files>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/ob_remSmall.xml
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<!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">1</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<command detect_errors="aggressive">
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4 changes: 2 additions & 2 deletions chemicaltoolbox/openbabel/ob_spectrophore_search.xml
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<description>- similarity search based on 1D chemical features</description>
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">2</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements">
<requirement type="package" version="1.19.1">numpy</requirement>
<requirement type="package" version="2.5.2">numpy</requirement>
</expand>
<required_files>
<include path="ob_spectrophore_search.py"/>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/remove_protonation_state.xml
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<!--parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="10000" shared_inputs="" merge_outputs="outfile"></parallelism-->
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">2</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<required_files>
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2 changes: 1 addition & 1 deletion chemicaltoolbox/openbabel/subsearch.xml
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<description>of fingerprint data sets</description>
<macros>
<import>macros.xml</import>
<token name="@GALAXY_VERSION@">2</token>
<token name="@GALAXY_VERSION@">0</token>
</macros>
<expand macro="requirements"/>
<required_files>
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