Repository revision
15:f5d7ffbb2d33

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

Spectrophores search tool metadata
Miscellaneous
Spectrophores search
- similarity search based on 1D chemical features
openbabel_spectrophore_search
toolshed.g2.bx.psu.edu/repos/bgruening/openbabel_spectrophore_search/openbabel_spectrophore_search/3.1.1+galaxy1
3.1.1+galaxy1
None
True
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+galaxy2
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
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