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path: root/lib/compound.rb
AgeCommit message (Expand)Author
2016-09-26pubchem uri fixedathens-workshopChristoph Helma
2016-09-26Chembl URI fixedChristoph Helma
2016-09-26CACTUS_URI updatedChristoph Helma
2016-06-08compound tests fixedChristoph Helma
2016-05-31cleanup of validation modules/classesChristoph Helma
2016-05-27first correlation of nanoparticle predictionsChristoph Helma
2016-05-13compound tests fixedChristoph Helma
2016-05-12enm study import fixedChristoph Helma
2016-05-08regression crossvalidation fixedChristoph Helma
2016-05-08default validations fixedChristoph Helma
2016-05-07-log10 for regression datasets, test cleanupsChristoph Helma
2016-05-06dataset tests cleanupChristoph Helma
2016-05-05ambit mirror, import from mirrored json, proteomics importChristoph Helma
2016-04-28compound classification fixedChristoph Helma
2016-04-15data_entries removed from datasets. datasets are now just containers for comp...Christoph Helma
2016-04-14features/toxicities fixedChristoph Helma
2016-04-13improved enm importChristoph Helma
2016-04-13validation tests passChristoph Helma
2016-04-12new dataset structureChristoph Helma
2016-04-08enm import testChristoph Helma
2016-03-14descriptor testsChristoph Helma
2016-02-28physchem calculation and storage in compoudsChristoph Helma
2016-02-28physchem feature classChristoph Helma
2016-02-27local pls regression as default regression algorithmfminerChristoph 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 github.com:opentox/lazar into developmentChristoph Helma
2015-11-04neighbor search delegated to database backendChristoph Helma
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
2015-10-07generalised fingerprintsChristoph Helma
2015-09-23validations fixed (all models were executed with default parameters)Christoph Helma
2015-09-17neighbor calculation moved to Compound classChristoph Helma
2015-09-16generic openbabel fingerprintsChristoph Helma
2015-09-10tests fixed (crossvalidations may fail due to memory constraints)Christoph Helma
2015-08-27Initial GUI for Nestec modelsChristoph Helma
2015-08-25Experiments addedChristoph Helma
2015-08-24Model::Prediction with tests, initial indexesv0.0.8Christoph 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
2015-08-13majority 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
2015-08-09customized prediction algorithms implementedChristoph Helma
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