Mercurial > repos > recetox > qcxms_neutral_run
changeset 3:c1f752721827 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/qcxms commit 55c0154b9b6d7f97eefebf92d43bd0c5442247a6
| author | recetox |
|---|---|
| date | Tue, 21 May 2024 11:48:28 +0000 |
| parents | 6c118de4b735 |
| children | |
| files | qcxms_neutral_run.xml |
| diffstat | 1 files changed, 3 insertions(+), 3 deletions(-) [+] |
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--- a/qcxms_neutral_run.xml Tue Apr 16 11:31:22 2024 +0000 +++ b/qcxms_neutral_run.xml Tue May 21 11:48:28 2024 +0000 @@ -1,4 +1,4 @@ -<tool id="qcxms_neutral_run" name="QCxMS neutral run" version="@TOOL_VERSION@+galaxy2" profile="22.09"> +<tool id="qcxms_neutral_run" name="QCxMS neutral run" version="@TOOL_VERSION@+galaxy3" profile="22.09"> <description>required as first step to prepare for the production runs</description> <macros> @@ -56,7 +56,7 @@ </configfiles> <inputs> - <param type="data" name="mol" label="Molecule 3D structure [.xzy]" format="xyz" /> + <param type="data" name="mol" label="Molecule 3D structure [.xyz]" format="xyz" /> <param name="QC_Level" type="select" display="radio" label="QC Method"> <option value="xtb2" selected="true">GFN2-xTB</option> <option value="xtb">GFN1-xTB</option> @@ -152,7 +152,7 @@ <help><![CDATA[ The QCxMS Neutral Run tool serves as the first step in preparing for production runs. The tool execute neutral runs for mass - spectrometry simulations using the GFN2-xTB and GFN-xTB quantum chemistry methods. For detail information visit the documentation + spectrometry simulations using the GFN2-xTB and GFN1-xTB quantum chemistry methods. For detail information visit the documentation at https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms_run.html#excecuting-the-production-runs ]]> </help>