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Merge pull request #560 from RECETOX/wverastegui/issue559
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EDAM annotations for QCxMS and xTB tools
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hechth authored Jul 25, 2024
2 parents 8db07ed + 5b18854 commit 68505a1
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Showing 6 changed files with 14 additions and 5 deletions.
2 changes: 1 addition & 1 deletion tools/qcxms/macros.xml
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<edam_topic>topic_3332</edam_topic>
</edam_topics>
<edam_operations>
<edam_operation>operation_0297</edam_operation>
<edam_operation>operation_3860</edam_operation>
</edam_operations>
</xml>

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2 changes: 1 addition & 1 deletion tools/qcxms/qcxms_getres.xml
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@@ -1,4 +1,4 @@
<tool id="qcxms_getres" name="QCxMS get results" version="@TOOL_VERSION@+galaxy1" profile="22.09">
<tool id="qcxms_getres" name="QCxMS get results" version="@TOOL_VERSION@+galaxy2" profile="22.09">
<description>Get result of the Production run to obtain a QCxMS simulated mass spectrum</description>

<macros>
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2 changes: 1 addition & 1 deletion tools/qcxms/qcxms_neutral_run.xml
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@@ -1,4 +1,4 @@
<tool id="qcxms_neutral_run" name="QCxMS neutral run" version="@TOOL_VERSION@+galaxy3" profile="22.09">
<tool id="qcxms_neutral_run" name="QCxMS neutral run" version="@TOOL_VERSION@+galaxy4" profile="22.09">
<description>required as first step to prepare for the production runs</description>

<macros>
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2 changes: 1 addition & 1 deletion tools/qcxms/qcxms_prod_run.xml
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@@ -1,4 +1,4 @@
<tool id="qcxms_production_run" name="QCxMS production run" version="@TOOL_VERSION@+galaxy2" profile="22.09">
<tool id="qcxms_production_run" name="QCxMS production run" version="@TOOL_VERSION@+galaxy3" profile="22.09">
<description>Production run to obtain a QCxMS simulated mass spectrum</description>

<macros>
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8 changes: 8 additions & 0 deletions tools/xtb/macros.xml
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@@ -1,5 +1,13 @@
<macros>
<token name="@TOOL_VERSION@">6.6.1</token>
<xml name="edam">
<edam_topics>
<edam_topic>topic_3332</edam_topic>
</edam_topics>
<edam_operations>
<edam_operation>operation_0297</edam_operation>
</edam_operations>
</xml>
<xml name="creator">
<creator>
<person
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3 changes: 2 additions & 1 deletion tools/xtb/xtb_molecular_optimization.xml
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@@ -1,8 +1,9 @@
<tool id="xtb_molecular_optimization" name="xtb molecular optimization" version="@TOOL_VERSION@+galaxy2" profile="21.09">
<tool id="xtb_molecular_optimization" name="xtb molecular optimization" version="@TOOL_VERSION@+galaxy3" profile="21.09">
<description>Semiempirical quantum mechanical molecular optimization method</description>
<macros>
<import>macros.xml</import>
</macros>
<expand macro="edam"/>
<expand macro="creator"/>
<requirements>
<requirement type="package" version="@TOOL_VERSION@">xtb</requirement>
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