Mercurial > repos > bgruening > rdock_rbdock
changeset 2:bad150d12198 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdock commit 2b3d8dbb80e5060a769308ed67e6149eb217ed6d"
| author | bgruening |
|---|---|
| date | Fri, 18 Oct 2019 07:09:05 -0400 |
| parents | 5f291eef9ef3 |
| children | 1709d2c3dc20 |
| files | rbdock.xml |
| diffstat | 1 files changed, 2 insertions(+), 2 deletions(-) [+] |
line wrap: on
line diff
--- a/rbdock.xml Fri Oct 11 18:35:42 2019 -0400 +++ b/rbdock.xml Fri Oct 18 07:09:05 2019 -0400 @@ -1,4 +1,4 @@ -<tool id="rdock_rbdock" name="rDock docking" version="0.1.1"> +<tool id="rdock_rbdock" name="rDock docking" version="0.1.2"> <description>- perform protein-ligand docking with rDock</description> <macros> <import>rdock_macros.xml</import> @@ -34,7 +34,7 @@ <inputs> <param type="data" name="receptor" format="mol2" label="Receptor" help="Select a receptor (mol2 format)."/> <param type="data" name="active_site" format="rdock_as" label="Active site" help="Active site file"/> - <param type="data" name="ligands" format="sdf" label="Ligands" help="Ligands in SDF format"/> + <param type="data" name="ligands" format="sdf,mol" label="Ligands" help="Ligands in SDF format (or single ligand in MOL format)"/> <param name="num" type="integer" value="10" label="Number of dockings" help="Number of poses to generate"/> <param name="top" type="integer" value="1" label="Number of best poses" help="Number of best scoring poses to keep"/> <param name="score" type="float" optional="true" label="Score filter"