Repository revision
11:e4ece69f1b32

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/2.4.2.2.0
2.4.2.2.0
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
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_genprop/openbabel_genProp/2.4.2.2.0 (this tool)
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 2.4.1 package
python 3 package
Functional tests
name inputs outputs required files
Test-1 output_opts|output_format_types: sdf
infile: CID_2244.sdf
attributes: name
CID_2244.sdf
name
Test-2 output_opts|output_format_types: table
infile: CID_2244.sdf
output_opts|header: True
attributes: name
CID_2244.sdf
name