Mercurial > repos > bgruening > prepare_ligands_for_docking

diff macros.xml @ 0:06340f46ecb8 draft

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planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 72df8ae9b8fd9910b3d24aa0836b9b3c9d43f4fb
author bgruening
date Fri, 10 May 2019 08:55:09 -0400
parents
children 2ba07316c7e0
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/macros.xml	Fri May 10 08:55:09 2019 -0400
@@ -0,0 +1,40 @@
+<macros>
+    <token name="@VERSION@">2.4.2</token>
+
+    <xml name="requirements">
+        <requirements>
+            <requirement type="package" version="2.4.1">openbabel</requirement>
+            <requirement type="package" version="3">python</requirement>
+            <yield />
+        </requirements>
+    </xml>
+
+    <xml name="output_like_input">
+        <data name="outfile" format_source="infile" />
+    </xml>
+
+    <xml name="infile_all_types">
+        <param name="infile" format="sdf,mol,mol2,cml,inchi,smi,pdb" type="data" label="Molecular input file"
+        help="Valid file types are: SDF, MOL, MOL2, CML, InChI, SMILES, and PDB"/>
+    </xml>
+
+    <xml name="2D_3D_opts">
+        <param name="gen2d" type="boolean" truevalue="--gen2d" falsevalue="" checked="false"
+            label="Generate 2D coordinates" help="(--gen2d)" />
+        <param name="gen3d" type="boolean" truevalue="--gen3d" falsevalue="" checked="false"
+            label="Generate 3D coordinates" help="(--gen3d)" />
+    </xml>
+
+    <xml name="stdio">
+        <stdio>
+            <exit_code range="1:" level="fatal" description="Error occurred. Please check Tool Standard Error" />
+        </stdio>
+    </xml>
+
+    <xml name="citations">
+        <citations>
+            <citation type="doi">10.1186/1758-2946-3-33</citation>
+            <yield />
+        </citations>
+    </xml>
+</macros>