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AgeCommit message (Collapse)Author
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 ↵Christoph Helma
avoid OpenBabel InChi bug.