| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/bgruening/autodock_vina_prepare_box/prepare_box/2021.03.5+galaxy0 (this tool) |
| toolshed.g2.bx.psu.edu/repos/bgruening/autodock_vina_prepare_box/prepare_box/2021.03.4+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/bgruening/autodock_vina_prepare_box/prepare_box/2020.03.4+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/bgruening/autodock_vina_prepare_box/prepare_box/0.1.1 |
| toolshed.g2.bx.psu.edu/repos/bgruening/autodock_vina_prepare_box/prepare_box/0.1.0 |
| prepare_box |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| rdkit | 2021.03.5 | package |
| numpy | 1.19.1 | package |
| Additional information about this tool |
python '$__tool_directory__/calc_vina_box_params.py'
--ligand '$ligand'
--ftype '${ligand.ext}'
--config '$output'
--bufx '$bufx'
--bufy '$bufy'
--bufz '$bufz'
#if $exh:
--exh '$exh'
#end if
#if $seed_value:
--seed '$seed_value'
#end if
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
ligand: NUDT5A-x0114_2.mol bufx: 1 bufy: 2 bufz: 3 |
name: value |
NUDT5A-x0114_2.mol value |
| Test-2 |
ligand: NUDT5A-x0114_2.sdf bufx: 1 bufy: 2 bufz: 3 exh: 10 seed_value: 1 |
name: value |
NUDT5A-x0114_2.sdf value |
| Test-3 |
ligand: NUDT5A-x0114_2.mol2 bufx: 1 bufy: 2 bufz: 3 |
name: value |
NUDT5A-x0114_2.mol2 value |
| Test-4 |
ligand: NUDT5A-x0114_2.pdb bufx: 1 bufy: 2 bufz: 3 exh: 10 seed_value: 1 |
name: value |
NUDT5A-x0114_2.pdb value |