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AgeCommit message (Expand)Author
2016-10-13compound tests fixedChristoph Helma
2016-10-06nano caret regression fixedChristoph Helma
2016-06-08compound tests fixedChristoph Helma
2016-06-01validation tests fixedChristoph Helma
2016-05-31cleanup of validation modules/classesChristoph Helma
2016-05-24tests fixed. DescriptorTest#test_compound_all may fail within all.rbChristoph Helma
2016-05-09physchem crossvalidation fixed, test_compound_descriptor_parameters assertion...Christoph Helma
2016-05-08regression crossvalidation fixedChristoph Helma
2016-05-07-log10 for regression datasets, test cleanupsChristoph Helma
2016-04-26first nanomaterial predictionChristoph Helma
2016-04-15data_entries removed from datasets. datasets are now just containers for comp...Christoph Helma
2016-04-13validation tests passChristoph Helma
2016-03-15validation test cleanupChristoph Helma
2016-03-15validation tests passChristoph Helma
2016-02-29regression crossvalidation fixedChristoph Helma
2016-02-13improved handling of duplicates in validationsChristoph Helma
2016-02-09pls regressionChristoph Helma
2015-11-09leave one out validation implementedChristoph Helma
2015-11-04neighbor search delegated to database backendChristoph Helma
2015-10-08crossvalidation plots, original classification confidenceChristoph Helma
2015-10-07generalised fingerprintsChristoph Helma
2015-09-23validations fixed (all models were executed with default parameters)Christoph Helma
2015-09-16repeated crossvalidations, improved experiment reportsChristoph Helma
2015-09-10tests fixed (crossvalidations may fail due to memory constraints)Christoph Helma
2015-09-09fminer classification fixedChristoph Helma
2015-08-25Experiments addedChristoph Helma
2015-08-20crossvalidation fixesv0.0.7Christoph Helma
2015-08-13OpenBabel can (canonical smiles) instead of inchi as internal identifier to a...Christoph Helma