Repository revision
14:b249bf9be0d1

Repository 'openbabel_genprop'
hg clone https://toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_genprop

Compute physico-chemical properties tool metadata
Miscellaneous
for a set of molecules
openbabel_genProp
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_genprop/openbabel_genProp/3.1.1+galaxy0
3.1.1+galaxy0
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_genprop/openbabel_genProp/3.1.1+galaxy0 (this tool)
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_genprop/openbabel_genProp/2.4.2.2.0
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_genprop/openbabel_genProp/2.4.2.1.0
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_genprop/openbabel_genProp/2.4.2.0
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_genprop/openbabel_genProp/2.4.1.0
openbabel_genProp
Requirements (dependencies defined in the <requirements> tag set)
name version type
openbabel 3.1.1 package
python 3.6 package
Additional information about this tool
python '$__tool_directory__/ob_genProp.py'
      -i '${infile}'
      --iformat '${infile.ext}'
      --oformat '${output_opts.output_format_types}'
      #if $output_opts.output_format_types == 'table':
            --header $output_opts.header
      #end if
      -o '${outfile}'

    
None
False
Functional tests
name inputs outputs required files
Test-1 infile: CID_2244.sdf
output_opts|output_format_types: sdf
name: value
CID_2244.sdf
value
Test-2 infile: CID_2244.sdf
output_opts|header: True
output_opts|output_format_types: table
name: value
CID_2244.sdf
value