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Repository revision

Revision: 6:4f1896782f7c

Repository 'sucos_docking_scoring'

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

Score docked poses using SuCOS tool metadata

Miscellaneous

Name: Score docked poses using SuCOS

Description: - compare shape and feature overlap of docked ligand poses to a reference molecule

Id: sucos_docking_scoring

Guid: toolshed.g2.bx.psu.edu/repos/bgruening/sucos_docking_scoring/sucos_docking_scoring/2020.03.4+galaxy1

Version: 2020.03.4+galaxy1

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/sucos_docking_scoring/sucos_docking_scoring/2020.03.4+galaxy1 (this tool)

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_docking_scoring/sucos_docking_scoring/2020.03.4+galaxy0

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_docking_scoring/sucos_docking_scoring/0.1.1

toolshed.g2.bx.psu.edu/repos/bgruening/sucos_docking_scoring/sucos_docking_scoring/0.1

sucos_docking_scoring

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

Requirements:

name

version

type

rdkit

2020.03.4

package

Additional information about this tool

Command:

python '$__tool_directory__/sucos.py'
            -i '$input'
            -r '$refmol'
            -o '$output'
            --refmol-format mol
            $tanimoto

Interpreter: None

Forces a history refresh: False

Functional tests

name

inputs

outputs

required files

Test-1

input: sucos_inputs.sdf
refmol: sucos_refmol.mol

name: value

sucos_inputs.sdf
sucos_refmol.mol
value