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comparison smina.xml @ 3:cf657dae1dca draft default tip

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planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/main/tools/smina/ commit a0d7ab86b86bb764e457767bf8e8bc29868d0cbb
author earlhaminst
date Mon, 10 Mar 2025 23:36:11 +0000
parents 214e001014f7
children
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2:214e001014f7 3:cf657dae1dca
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 expect_num_outputs="2"> 171 <test expect_num_outputs="2">
172 <param name="receptor" value="protein.pdbqt" /> 172 <section name="input">
173 <param name="ligand" value="ligand.pdbqt" /> 173 <param name="receptor" value="protein.pdbqt" />
174 <param name="center_x" value="11" /> 174 <param name="ligand" value="ligand.pdbqt" />
175 <param name="center_y" value="90.5" /> 175 </section>
176 <param name="center_z" value="57.5" /> 176 <section name="search_space">
177 <param name="size_x" value="22" /> 177 <param name="center_x" value="11" />
178 <param name="size_y" value="24" /> 178 <param name="center_y" value="90.5" />
179 <param name="size_z" value="28" /> 179 <param name="center_z" value="57.5" />
180 <param name="log" value="True" /> 180 <param name="size_x" value="22" />
181 <param name="seed" value="1000" /> 181 <param name="size_y" value="24" />
182 <param name="num_modes" value="5" /> 182 <param name="size_z" value="28" />
183 </section>
184 <section name="output_sect">
185 <param name="log" value="True" />
186 </section>
187 <section name="misc">
188 <param name="seed" value="1000" />
189 <param name="num_modes" value="5" />
190 </section>
183 <output name="output" file="ligand_out.pdbqt" /> 191 <output name="output" file="ligand_out.pdbqt" />
184 <output name="output_log" file="output_smina" /> 192 <output name="output_log" file="output_smina" />
185 </test> 193 </test>
186 </tests> 194 </tests>
187 <help><![CDATA[ 195 <help><![CDATA[
188 ************
189 Description
190 ************
191
192 `smina <https://sourceforge.net/projects/smina/>`_ is a fork of `AutoDock Vina <https://autodock-vina.readthedocs.io>`_ 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. 196 `smina <https://sourceforge.net/projects/smina/>`_ is a fork of `AutoDock Vina <https://autodock-vina.readthedocs.io>`_ 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> 197 ]]></help>
194 <citations> 198 <citations>
195 <citation type="doi">10.1021/ci300604z</citation> 199 <citation type="doi">10.1021/ci300604z</citation>
196 </citations> 200 </citations>