Galaxy |

Repository revision

Revision: 14:6e4b7e0c61a6

Repository 'openbabel_addh'

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

Add hydrogen atoms tool metadata

Miscellaneous

Name: Add hydrogen atoms

Description: at a certain pH value

Id: openbabel_addh

Guid: toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_addh/openbabel_addh/3.1.1+galaxy1

Version: 3.1.1+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/openbabel_addh/openbabel_addh/3.1.1+galaxy1 (this tool)

toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_addh/openbabel_addh/3.1.1+galaxy0

toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_addh/openbabel_addh/2.4.2.2.0

toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_addh/openbabel_addh/2.4.2.1.0

toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_addh/openbabel_addh/2.4.2.0

toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_addh/openbabel_addh/2.4.1.0

openbabel_addh

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

Requirements:

name

version

type

openbabel

3.1.1

package

python

3.6

package

Additional information about this tool

Command:

python $__tool_directory__/ob_addh.py
            -i "${infile}"
            --iformat "${infile.ext}"
            -o "${outfile}"
            $polar
            --pH "${pH_value}"

Interpreter: None

Forces a history refresh: False

Functional tests

name

inputs

outputs

required files

Test-1

infile: CID_2244.can
polar: True
pH_value: 7.4

name: value

CID_2244.can
value