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Accept descriptors with errors, values are NaN.
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olas committed May 3, 2012
1 parent cc63848 commit e0a6540
Showing 1 changed file with 0 additions and 8 deletions.
Expand Up @@ -32,10 +32,6 @@ public QsarDataset(Map<IMolecule, List<IDescriptorResult>> resultMap) {
//Loop over all descriptors in get first mol (all are same)
IMolecule fmol = (IMolecule) resultMap.keySet().toArray()[0];
for (IDescriptorResult dres : resultMap.get( fmol )){
if (dres.getErrorMessage()!=null){
System.out.println("Errors exist in descriptor result: " + dres);
continue;
}
for (String label : dres.getLabels()){
colHeaders.add(label);
}
Expand All @@ -51,10 +47,6 @@ public QsarDataset(Map<IMolecule, List<IDescriptorResult>> resultMap) {
rowHeaders.add("Molecule-" + mol);
List<IDescriptorResult> lst = resultMap.get( mol );
for (IDescriptorResult dres : lst){
if (dres.getErrorMessage()!=null){
System.out.println("Errors exist in descriptor result: " + dres);
continue;
}
for (Float value : dres.getValues()){
rowValues.add(value);
}
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