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Repository revision

Revision: 3:015ccbd1ad68

Repository 'prepare_ligands_for_docking'

Clone this repository: hg clone https://toolshed.g2.bx.psu.edu/repos/bgruening/prepare_ligands_for_docking

Prepare ligands for docking tool metadata

Miscellaneous

Name: Prepare ligands for docking

Description: Tool to prepare ligands for docking with tools like Autodock Vina

Id: prepare_ligands_for_docking

Guid: toolshed.g2.bx.psu.edu/repos/bgruening/prepare_ligands_for_docking/prepare_ligands_for_docking/2.4.2.2.0

Version: 2.4.2.2.0

Version command string: None

Display in tool panel: True

Version lineage of this tool (guids ordered most recent to oldest)

toolshed.g2.bx.psu.edu/repos/bgruening/prepare_ligands_for_docking/prepare_ligands_for_docking/3.1.1+galaxy0

toolshed.g2.bx.psu.edu/repos/bgruening/prepare_ligands_for_docking/prepare_ligands_for_docking/2.4.2.2.0 (this tool)

toolshed.g2.bx.psu.edu/repos/bgruening/prepare_ligands_for_docking/prepare_ligands_for_docking/2.4.2.1.0

toolshed.g2.bx.psu.edu/repos/bgruening/prepare_ligands_for_docking/prepare_ligands_for_docking/2.4.2.0

prepare_ligands_for_docking

Requirements (dependencies defined in the <requirements> tag set)

Requirements:

name

version

type

openbabel

2.4.1

package

python

3

package

Functional tests

name

inputs

outputs

required files

Test-1

oformat: pdbqt
ligands: ob_prepare_ligands.sdf
ph_value: 7.4

ob_prepare_ligands.sdf

Test-2

oformat: mol2
ligands: ob_prepare_ligands.sdf
ph_value: 7.4

ob_prepare_ligands.sdf

Test-3

oformat: mol
ligands: ob_prepare_ligands.sdf
ph_value: 7.4

ob_prepare_ligands.sdf

Test-4

oformat: pdb
ligands: ob_prepare_ligands.sdf
ph_value: 7.4

ob_prepare_ligands.sdf