|
0
|
1 <?xml version="1.0"?>
|
|
|
2 <tool id="aaacaret003" name="Extract Compound IDs From Prediction Result based on scores " version="1.0.1">
|
|
|
3 <description>This tool extracts compounds from prediction result based on given score</description>
|
|
|
4 <requirements>
|
|
|
5 <requirement type="set_environment">MAYA_TOOL1_PATH</requirement>
|
|
1
|
6 <requirement type="set_environment">R_ROOT_DIR</requirement>
|
|
|
7 <requirement type="package" version="3.2.0">R</requirement>
|
|
0
|
8
|
|
|
9 </requirements>
|
|
|
10
|
|
|
11
|
|
|
12 <command interpreter="Rscript">condition.R $predictionfile $LT $GT $type $SelectedCompound </command>
|
|
|
13
|
|
|
14 <inputs>
|
|
|
15 <param name="predictionfile" type="data" format="txt,tabular,csv" label="Predition Result File" help ="upload gcac prediction result file " />
|
|
|
16 <param name="type" type="select" label="Active/Positive or Inactive/Negative" help ="select type of molecule">
|
|
|
17 <option value="Active" selected="True">Active/Positive</option>
|
|
|
18 <option value="Inactive">Inactive/Negative</option>
|
|
|
19 </param>
|
|
|
20 <param name="GT" type="float" value="0.5" label="Score greater than and equal to" help ="define value above which compound selected default is 0.5" />
|
|
|
21 <param name="LT" type="float" value="1.0" label="Score less than and equal to" help ="define value below which compound selected default is 1" />
|
|
|
22 </inputs>
|
|
|
23 <outputs>
|
|
|
24 <data name="SelectedCompound" type="data" format="txt" label="Refind-${predictionfile.name}" />
|
|
|
25 </outputs>
|
|
|
26 <help>
|
|
|
27 </help>
|
|
|
28 </tool>
|
