Galaxy |

Repository revision

Revision: 3:6052dd3fa475

Repository 'natural_product_likeness'

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

Natural Product likeness calculator tool metadata

Miscellaneous

Name: Natural Product likeness calculator

Description: - calculates the similarity of the molecule to the structure space covered by known natural products

Id: ctb_np-likeness-calculator

Guid: toolshed.g2.bx.psu.edu/repos/bgruening/natural_product_likeness/ctb_np-likeness-calculator/2.1

Version: 2.1

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/natural_product_likeness/ctb_np-likeness-calculator/2.1 (this tool)

toolshed.g2.bx.psu.edu/repos/bgruening/natural_product_likeness/ctb_np-likeness-calculator/0.2.1

ctb_np-likeness-calculator

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

Requirements:

name

version

type

np-likeness-scorer

2.1

package

Additional information about this tool

Command:

np-likeness
            -in '$infile'
            -intype $infile.ext
            -out '$outfile'
            -outtype $infile.ext
            #if $reconstruct_fragments:
                -reconstructFragments true
                -outFragments $outfragments
            #end if

Interpreter: None

Forces a history refresh: False

Functional tests

name

inputs

outputs

required files

Test-1

infile: CID_3037.sdf
reconstruct_fragments: True

name: value
name: value

CID_3037.sdf
value