Repository revision
2:5f1d98674a21

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

Drug-likeness tool metadata
Miscellaneous
quantitative estimation (QED)
ctb_silicos_qed
toolshed.g2.bx.psu.edu/repos/bgruening/silicos_it/ctb_silicos_qed/0.1
0.1
None
True
Version lineage of this tool (guids ordered most recent to oldest)
toolshed.g2.bx.psu.edu/repos/bgruening/silicos_it/ctb_silicos_qed/0.1 (this tool)
ctb_silicos_qed
Requirements (dependencies defined in the <requirements> tag set)
name version type
silicos_it 1.0.1 package
rdkit 2012_12_1 package
numpy 1.7.1 package
Functional tests
name inputs outputs required files
Test-1 infile: qed_test.smi
method: max
outfile: qed_test_max.tab
qed_test.smi
qed_test_max.tab
Test-2 infile: qed_test.smi
method: mean
outfile: qed_test_mean.tab
qed_test.smi
qed_test_mean.tab
Test-3 infile: qed_test.smi
method: unweighted
outfile: qed_test_unweighted.tab
qed_test.smi
qed_test_unweighted.tab