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Repository revision

Revision: 6:4beb3e026bbb

Repository 'sdf_to_tab'

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

Extract values from an SD-file tool metadata

Miscellaneous

Name: Extract values from an SD-file

Description: into a tabular file using RDKit

Id: sdf_to_tab

Guid: toolshed.g2.bx.psu.edu/repos/bgruening/sdf_to_tab/sdf_to_tab/2020.03.4+galaxy0

Version: 2020.03.4+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/sdf_to_tab/sdf_to_tab/2020.03.4+galaxy0 (this tool)

toolshed.g2.bx.psu.edu/repos/bgruening/sdf_to_tab/sdf_to_tab/2019.03.1.2

toolshed.g2.bx.psu.edu/repos/bgruening/sdf_to_tab/sdf_to_tab/2019.03.1.1

toolshed.g2.bx.psu.edu/repos/bgruening/sdf_to_tab/sdf_to_tab/2019.03.1

sdf_to_tab

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

Requirements:

name

version

type

rdkit

2020.03.4

package

Additional information about this tool

Command:

python '$__tool_directory__/sdf_to_tab.py'
            -i '${infile}'
            -o '${outfile}'
            -p '$props'
            $header
            $smiles
            $name

Interpreter: None

Forces a history refresh: False

Functional tests

name

inputs

outputs

required files

Test-1

infile: CID_3037.sdf
header: True
name: True
props:

name: value

CID_3037.sdf
value

Test-2

infile: ligand.sdf
header: True
smiles: True
props: RMSD_UB,RMSD_LB,SCORE

name: value

ligand.sdf
value