| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_spectrophore_search/openbabel_spectrophore_search/3.1.1+galaxy1 (this tool) |
| toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_spectrophore_search/openbabel_spectrophore_search/3.1.1+galaxy0 |
| toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_spectrophore_search/openbabel_spectrophore_search/2.4.2.2.0 |
| toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_spectrophore_search/openbabel_spectrophore_search/2.4.2.1.0 |
| toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_spectrophore_search/openbabel_spectrophore_search/2.4.2.0 |
| toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_spectrophore_search/openbabel_spectrophore_search/2.4.1.0 |
| openbabel_spectrophore_search |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| openbabel | 3.1.1 | package |
| python | 3.6 | package |
| numpy | 1.19.1 | package |
| Additional information about this tool |
python '$__tool_directory__/ob_spectrophore_search.py'
--target '$target'
--library '$library'
--output '$outfile'
--column $column
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
target: CID2244_with_spectrophore.sdf library: lib.tabular column: 8 |
name: value |
CID2244_with_spectrophore.sdf lib.tabular value |