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Calculate the box parameters using RDKit tool metadata

Miscellaneous

Name: Calculate the box parameters using RDKit

Description: for an AutoDock Vina job from a ligand or pocket input file (confounding box)

Id: prepare_box

Guid: toolshed.g2.bx.psu.edu/repos/bgruening/autodock_vina_prepare_box/prepare_box/2021.03.5+galaxy0

Version: 2021.03.5+galaxy0

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/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)

Requirements:

name

version

type

rdkit

2021.03.5

package

numpy

1.19.1

package

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