path: root/lib
AgeCommit message (Expand)Author
2016-02-27local pls regression as default regression algorithmfminerChristoph Helma
2016-02-13improved handling of duplicates in validationsChristoph Helma
2016-02-09pls regressionChristoph Helma
2016-01-08mg-mmol conversion fixedChristoph Helma
2015-11-09leave one out validation implementedChristoph Helma
2015-11-04Merge branch 'development' of into developmentChristoph Helma
2015-11-04neighbor search delegated to database backendChristoph Helma
2015-10-30error methods do only accept 1 argumentMicha Rautenberg
2015-10-30error methods do only accept 1 argumentMicha Rautenberg
2015-10-30added csv encode option windows-1251:utf-8v7-nestecgebele
2015-10-29Removed comment.davor
2015-10-29Added molecular weight to compound and mg conversionsdavor
2015-10-29check for whitespaces in smilesChristoph Helma
2015-10-29avoid duplicated obconversion in from_smilesgebele
2015-10-28always collect neighbors even if database hitgebele
2015-10-19GridFS storage for data_entries removed (will break kazius/fminer models), la...Christoph Helma
2015-10-08new environment variable LAZAR_ENV for databases and log levelsChristoph Helma
2015-10-08crossvalidation plots, original classification confidenceChristoph Helma
2015-10-07Merge branch 'development' of into developmentChristoph Helma
2015-10-07confidence = similarity to nearest neighborChristoph Helma
2015-10-07generalised fingerprintsChristoph Helma
2015-09-30fixed typogebele
2015-09-25added helper method 'dimension' for nested arraysgebele
2015-09-24mean method for ArraysChristoph Helma
2015-09-24fixed missing model_algorithm in experimentsChristoph Helma
2015-09-23validations fixed (all models were executed with default parameters)Christoph Helma
2015-09-18import of datasets without features fixedChristoph Helma
2015-09-18fix for empty valuesChristoph Helma
2015-09-17neighbor calculation moved to Compound classChristoph Helma
2015-09-16generic openbabel fingerprintsChristoph Helma
2015-09-16repeated crossvalidations, improved experiment reportsChristoph Helma
2015-09-14training_dataset moved to base Model classChristoph Helma
2015-09-14attr_accessor :training_dataset removed in Lazar modelsChristoph Helma
2015-09-14classification? and regression? methods for Model::PredictionChristoph Helma
2015-09-10tests fixed (crossvalidations may fail due to memory constraints)Christoph Helma
2015-09-09fminer classification fixedChristoph Helma
2015-08-27Initial GUI for Nestec modelsChristoph Helma
2015-08-26Parallel CrossvalidationsChristoph Helma
2015-08-25Experiments addedChristoph Helma
2015-08-24Model::Prediction with tests, initial indexesv0.0.8Christoph Helma
2015-08-20crossvalidation fixesv0.0.7Christoph Helma
2015-08-19name conversion fixedv1.0.0beta1Christoph Helma
2015-08-19hydrogens added for 3d generationChristoph Helma
2015-08-19libfminer rpath fixed, installation instructionsChristoph Helma
2015-08-18initial installation fixes, installs on Debian 3.16.7ch
2015-08-18first attempt at installing openbabel from githubChristoph Helma
2015-08-13majority of tests workingChristoph Helma
2015-08-13OpenBabel can (canonical smiles) instead of inchi as internal identifier to a...Christoph Helma
2015-08-10algorithm libraries added, fminer tests passChristoph Helma
2015-08-10transfer to new git project startedChristoph Helma