Mercurial > repos > earlhaminst > smina
changeset 1:3c170cc50eeb draft default tip
planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/main/tools/smina/ commit 6e40bbe92367310e9d3ec69571d08eb49af7c0a6-dirty
| author | earlhaminst |
|---|---|
| date | Mon, 24 Feb 2025 16:17:58 +0000 |
| parents | 7c0bb0c48a27 |
| children | |
| files | smina.xml |
| diffstat | 1 files changed, 3 insertions(+), 3 deletions(-) [+] |
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--- a/smina.xml Tue May 08 19:08:15 2018 -0400 +++ b/smina.xml Mon Feb 24 16:17:58 2025 +0000 @@ -1,5 +1,5 @@ <tool id="smina" name="smina" version="1.0"> - <description>Scoring and Minimization with AutoDock Vina</description> + <description>Scoring and Minimization</description> <requirements> <requirement type="package" version="2017.11.9">smina</requirement> </requirements> @@ -168,7 +168,7 @@ </data> </outputs> <tests> - <test> + <test expect_num_outputs="2"> <param name="receptor" value="protein.pdbqt" /> <param name="ligand" value="ligand.pdbqt" /> <param name="center_x" value="11" /> @@ -189,7 +189,7 @@ Description ************ -`smina <https://sourceforge.net/projects/smina/>`_ is a fork of `AutoDock Vina <http://vina.scripps.edu/>`_ that is customized to better support scoring function development and high-performance energy minimization. smina is maintained by David Koes at the University of Pittsburgh and is not directly affiliated with the AutoDock project. +`smina <https://sourceforge.net/projects/smina/>`_ is a fork of `AutoDock Vina <https://vina.scripps.edu/>`_ that is customized to better support scoring function development and high-performance energy minimization. smina is maintained by David Koes at the University of Pittsburgh and is not directly affiliated with the AutoDock project. ]]></help> <citations> <citation type="doi">10.1021/ci300604z</citation>