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path: root/lib/compound.rb
AgeCommit message (Expand)Author
2016-01-14added simpler and safer weight conversionv8-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
2015-10-07generalised 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
2015-08-07initial k-nn weighted average implementationChristoph Helma
2015-07-31intermediary commitChristoph Helma
2015-07-31descriptor tests workingChristoph Helma
2015-07-27reasonable query performace for data_entriesChristoph Helma
2015-07-22mongo batch import workaroundChristoph Helma
2015-07-19lazar predictions working in principleChristoph Helma
2015-07-18dataset tests passChristoph Helma
2015-07-12initial dataset testsch
2014-10-10fix error msgmguetlein
2013-07-10subjectids partially removedChristoph Helma
2013-07-04Algorithm::Generic and Model::Generic classes.Christoph Helma
2013-07-02Algorithms and Models are modules instead of classes.Christoph Helma
2013-06-19openbabel requirement removed. initial descriptor classes.Christoph Helma
2013-06-10Merge branch 'development' of github.com:opentox/opentox-client into developmentChristoph Helma
2013-06-06commenting cid, chemblid, and match_hitsMartin Gütlein
2013-06-03Merge branch 'development' of github.com:opentox/opentox-client into developmentChristoph Helma
2013-06-03make yard documentation full yard 0.8.6.1 compatiblerautenberg
2013-05-29Merge branch 'development' of github.com:opentox/opentox-client into developmentChristoph Helma
2013-05-29modification date inserted at client to improve performanceChristoph Helma
2013-05-28Replacing tab with two spaces.davor
2013-05-15require openbabelgebele
2013-03-26code cleanup and refactoring.Christoph Helma
2013-01-23url_for removedChristoph Helma
2012-09-11Updated match routinesAndreas Maunz
2012-09-06Added match routinesAndreas Maunz
2012-08-20cached compound representations, initial pubchem and chembl methodsChristoph Helma
2012-08-01task error handling improvedChristoph Helma
2012-07-12all opentox-client tests passChristoph Helma