| Previous changeset 0:2063e965531c (2019-08-12) Next changeset 2:4fb73be7f4cb (2020-07-28) |
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Commit message:
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 51f8b6831c513a56bac5aae0d06c936ad6fa8ea8" |
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modified:
fpocket.xml |
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| diff -r 2063e965531c -r 909c8763f127 fpocket.xml --- a/fpocket.xml Mon Aug 12 13:27:10 2019 -0400 +++ b/fpocket.xml Tue Mar 17 12:59:53 2020 -0400 |
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| @@ -1,4 +1,4 @@ -<tool id="fpocket" name="fpocket" version="0.1.0"> +<tool id="fpocket" name="fpocket" version="3.1.3"> <description>- find potential binding sites in protein structures</description> <requirements> <requirement type="package" version="3.1.3">fpocket</requirement> @@ -49,7 +49,8 @@ <param name="outputs" type="select" display="checkboxes" multiple="true" label="Output files"> <option value="atoms" selected="true">PDB files containing the atoms in contact with each pocket</option> <option value="pock_verts">PQR files containing Voronoi vertices of each pocket</option> - <option value="all_verts">PQR file containing all Voronoi vertices found</option> + <option value="alpha_pdb" selected="true">PDB file containing alpha spheres found</option> + <option value="all_verts" selected="true">PQR file containing all Voronoi vertices found</option> <option value="info" selected="true">Log file containing pocket properties</option> </param> </inputs> @@ -66,6 +67,9 @@ <data format="pqr" name="all_verts_output" label="All Voronoi vertices found" from_work_dir="input_out/input_pockets.pqr"> <filter>"all_verts" in outputs</filter> </data> + <data format="pdb" name="alpha_pdb_output" label="PDB output with alpha spheres" from_work_dir="input_out/input_out.pdb"> + <filter>"alpha_pdb" in outputs</filter> + </data> <data format="txt" name="info_output" label="Pocket properties" from_work_dir="input_out/input_info.txt"> <filter>"info" in outputs</filter> </data> @@ -95,6 +99,12 @@ <element name="pocket1" ftype="pdb" file="pocket1_atm.pdb" lines_diff="2"/> </output_collection> <output name="info_output" ftype="txt" file='2brc_info.txt' lines_diff="20"/> + <output name="alpha_pdb_output" ftype="pdb"> + <assert_contents> + <has_text text="ATOM 1 N MET A 1"/> + <has_text text="HETATM 6 APOL STP C "/> + </assert_contents> + </output> </test> </tests> <help><![CDATA[ |