Miscellaneous |
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 |