Miscellaneous |
Version lineage of this tool (guids ordered most recent to oldest) |
toolshed.g2.bx.psu.edu/repos/bgruening/ctb_im_screen/ctb_im_screen/1.1.4+galaxy0 |
toolshed.g2.bx.psu.edu/repos/bgruening/ctb_im_screen/ctb_im_screen/1.1.3+galaxy0 (this tool) |
ctb_im_screen |
Requirements (dependencies defined in the <requirements> tag set) |
name | version | type |
im-pipelines | 1.1.3 | package |
Functional tests |
name | inputs | outputs | required files |
Test-1 |
sim_max: 1.0 metric_opts: tanimoto descriptor_opts: rdkit sim_min: 0.45 comparator|input: C1N=C(C2=CC=CC=C2)C2=CC=CC=C2C2=C1C=NC(NC1=CC=CC=C1)=N2 infile: dhfr_3d.sdf comparator|comparator_opts: str |
attributes: name |
dhfr_3d.sdf name |
Test-2 |
sim_max: 0.8 metric_opts: tanimoto descriptor_opts: rdkit sim_min: 0.7 comparator|input: pyrimethamine.mol infile: dhfr_3d.sdf comparator|comparator_opts: file |
attributes: name |
pyrimethamine.mol dhfr_3d.sdf name |