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comparison smina.xml @ 1:3c170cc50eeb draft default tip

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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
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0:7c0bb0c48a27 1:3c170cc50eeb
1 <tool id="smina" name="smina" version="1.0"> 1 <tool id="smina" name="smina" version="1.0">
2 <description>Scoring and Minimization with AutoDock Vina</description> 2 <description>Scoring and Minimization</description>
3 <requirements> 3 <requirements>
4 <requirement type="package" version="2017.11.9">smina</requirement> 4 <requirement type="package" version="2017.11.9">smina</requirement>
5 </requirements> 5 </requirements>
6 <command detect_errors="exit_code"><![CDATA[ 6 <command detect_errors="exit_code"><![CDATA[
7 ln -s '$input.receptor' receptor.pdbqt && 7 ln -s '$input.receptor' receptor.pdbqt &&
166 <data name="atom_terms_output" format="txt" label="smima: per-atom interaction term values"> 166 <data name="atom_terms_output" format="txt" label="smima: per-atom interaction term values">
167 <filter>output_sect['atom_terms']</filter> 167 <filter>output_sect['atom_terms']</filter>
168 </data> 168 </data>
169 </outputs> 169 </outputs>
170 <tests> 170 <tests>
171 <test> 171 <test expect_num_outputs="2">
172 <param name="receptor" value="protein.pdbqt" /> 172 <param name="receptor" value="protein.pdbqt" />
173 <param name="ligand" value="ligand.pdbqt" /> 173 <param name="ligand" value="ligand.pdbqt" />
174 <param name="center_x" value="11" /> 174 <param name="center_x" value="11" />
175 <param name="center_y" value="90.5" /> 175 <param name="center_y" value="90.5" />
176 <param name="center_z" value="57.5" /> 176 <param name="center_z" value="57.5" />
187 <help><![CDATA[ 187 <help><![CDATA[
188 ************ 188 ************
189 Description 189 Description
190 ************ 190 ************
191 191
192 `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. 192 `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.
193 ]]></help> 193 ]]></help>
194 <citations> 194 <citations>
195 <citation type="doi">10.1021/ci300604z</citation> 195 <citation type="doi">10.1021/ci300604z</citation>
196 </citations> 196 </citations>
197 </tool> 197 </tool>