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Repository revision

Revision: 2:5f1d98674a21

Repository 'silicos_it'

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

Shape alignment tool metadata

Miscellaneous

Name: Shape alignment

Description: against a database of molecules (Shape-it)

Id: ctb_shapeit

Guid: toolshed.g2.bx.psu.edu/repos/bgruening/silicos_it/ctb_shapeit/0.1

Version: 0.1

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/silicos_it/ctb_shapeit/0.1 (this tool)

ctb_shapeit

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

Requirements:

name

version

type

silicos_it

1.0.1

package

openbabel

2.3.2

package

Functional tests

name

inputs

outputs

required files

Test-1

cutoff: 0.0
addIterations: 0
best: 0
reference: CID_3037.sdf
database: CID_3033.sdf

output: shapeit_on_CID3033_and_CID3037.sdf

CID_3037.sdf
CID_3033.sdf
shapeit_on_CID3033_and_CID3037.sdf