| Miscellaneous |
| Version lineage of this tool (guids ordered most recent to oldest) |
| toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_butina_clustering/0.2 |
| toolshed.g2.bx.psu.edu/repos/bgruening/chemfp/ctb_chemfp_butina_clustering/0.1 (this tool) |
| ctb_chemfp_butina_clustering |
| Requirements (dependencies defined in the <requirements> tag set) |
| name | version | type |
| chemfp | 1.1p1 | package |
| openbabel | 2.3.2 | package |
| Functional tests |
| name | inputs | outputs | required files |
| Test-1 |
threshold: 0.8 infile: q.fps |
outfile: Taylor-Butina_Clustering_on_data_q.txt |
q.fps Taylor-Butina_Clustering_on_data_q.txt |