Repository revision
0:2c11d1f9e00b

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

Screen tool metadata
Miscellaneous
Screen
a compound against a library using RDKit
ctb_im_screen
toolshed.g2.bx.psu.edu/repos/bgruening/ctb_im_screen/ctb_im_screen/1.1.3+galaxy0
1.1.3+galaxy0
None
True
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