Miscellaneous |
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 (this tool) |
toolshed.g2.bx.psu.edu/repos/bgruening/prepare_ligands_for_docking/prepare_ligands_for_docking/2.4.2.2.0 |
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) |
name | version | type |
openbabel | 3.1.1 | package |
python | 3.6 | package |
Additional information about this tool |
mkdir output && obabel -i '${ligands.ext}' -o '$oformat' -O 'output/molecule.$oformat' -m '$ligands' $gen3d -p $ph_value
Functional tests |
name | inputs | outputs | required files |
Test-1 |
ligands: ob_prepare_ligands.sdf ph_value: 7.4 oformat: pdbqt |
ob_prepare_ligands.sdf |
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Test-2 |
ligands: ob_prepare_ligands.sdf ph_value: 7.4 oformat: mol2 |
ob_prepare_ligands.sdf |
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Test-3 |
ligands: ob_prepare_ligands.sdf ph_value: 7.4 oformat: mol |
ob_prepare_ligands.sdf |
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Test-4 |
ligands: ob_prepare_ligands.sdf ph_value: 7.4 oformat: pdb |
ob_prepare_ligands.sdf |