Mercurial > repos > bgruening > ctb_frankenstein_ligand
view select_points_SDF.xml @ 2:7255688c77f3 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author | bgruening |
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date | Tue, 28 Jul 2020 08:44:17 -0400 |
parents | 8e214e52e461 |
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<tool id="ctb_frankenstein_ligand" name="Create Frankenstein ligand" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> <description>for docking active site definition</description> <macros> <import>rdock_macros.xml</import> <token name="@GALAXY_VERSION@">0</token> </macros> <requirements> <requirement type="package" version="3.7">python</requirement> </requirements> <command detect_errors="exit_code"><![CDATA[ python '$__tool_directory__/select_points_SDF.py' -i '$infile' -o '$outfile' ]]></command> <inputs> <param name="infile" type="data" format="sdf" label="Input file" help="Input file in SDF format"/> </inputs> <outputs> <data name="outfile" format="sdf"/> </outputs> <tests> <test> <param name="infile" value="input.sdf" ftype="sdf"/> <output name="outfile" ftype='sdf' file="select_points_output.sdf"/> </test> <test> <param name="infile" value="input_v3000.sdf" ftype="sdf"/> <output name="outfile" ftype='sdf' file="select_points_output_v3000.sdf"/> </test> </tests> <help><![CDATA[ .. class:: infomark **What it does** Converts an SD file containing multiple molecules into a 'Frankenstein ligand' with a 3D shape combining all ligands, which can be used for definition of an active site with rDock. This tool is based on a Perl script originally written by Peter Schmidtke. _____ .. class:: infomark **Input** - SD file containing multiple molecules. _____ .. class:: infomark **Output** - SD file containing the 'Frankenstein ligand'. ]]></help> <citations> <citation type="doi">10.1371/journal.pcbi.1003571</citation> <citation type="bibtex"> @article{rdock, author = {Peter Schmidtke}, title = {'Select points' script for generation of a Frankenstein ligand}, url = {https://github.com/InformaticsMatters/docking-validation/blob/master/scripts/select_points_SDF.pl} }</citation> </citations> </tool>