Repository revision
10:f27e2eaffb5f

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

Compound search tool metadata
Miscellaneous
- an advanced molecular search program using SMARTS
openbabel_obgrep
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_obgrep/openbabel_obgrep/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_obgrep/openbabel_obgrep/3.1.1+galaxy0
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_obgrep/openbabel_obgrep/2.4.2.2.0 (this tool)
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_obgrep/openbabel_obgrep/2.4.2.1.0
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_obgrep/openbabel_obgrep/2.4.2.0
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_obgrep/openbabel_obgrep/2.4.1.0
openbabel_obgrep
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 input_type|smarts_pattern: CO
full_match: False
invert_matches: False
number_of_matches: False
only_name: False
input_type|inp: single
infile: 8_mol.smi
attributes: name
8_mol.smi
name
Test-2 input_type|inp: multi
infile: 2_mol.smi
input_type|query: pattern.smarts
attributes: name
2_mol.smi
pattern.smarts
name