├── LICENSE ├── README.md ├── credits.txt ├── lib ├── WMF2Viewer.jar ├── batik-all.jar ├── commons-math-2.2.jar ├── current_versions.txt ├── intersystems-jdbc-3.8.4.jar ├── javaxVecmath.jar ├── jep.jar ├── jnainchi.jar ├── jnainchi │ ├── downloadAll │ ├── jnainchi_core_pom.xml │ └── mergeAllIntoJar ├── jumbo.jar ├── mmtf.jar ├── molviewerlib.jar ├── mssql.jar ├── mysql-connector.jar ├── ojdbc8.jar ├── openchemlib.jar ├── opsin.jar ├── postgresql.jar ├── radiance-animation.jar ├── radiance-common.jar ├── radiance-theming.jar ├── tsneo.jar └── xml-apis-ext.jar ├── linux ├── icons │ ├── datawarrior.png │ ├── datawarrior48.png │ ├── datawarrior64.png │ ├── datawarrior96.png │ ├── dwam.png │ ├── dwam48.png │ ├── dwam64.png │ ├── dwam96.png │ ├── dwaq.png │ ├── dwaq48.png │ ├── dwaq64.png │ ├── dwaq96.png │ ├── dwar.png │ ├── dwar48.png │ ├── dwar64.png │ ├── dwar96.png │ ├── dwas.png │ ├── dwas48.png │ ├── dwas64.png │ ├── dwas96.png │ ├── dwat.png │ ├── dwat48.png │ ├── dwat64.png │ ├── dwat96.png │ ├── sdf.png │ ├── sdf48.png │ ├── sdf64.png │ └── sdf96.png ├── make_installer_targz └── textfiles │ ├── datawarrior │ ├── install.sh │ ├── openmolecules-datawarrior.desktop │ ├── openmolecules-datawarrior.xml │ ├── readme.txt │ └── uninstall.sh ├── loading.png ├── macosx ├── AppleJavaExtensions.jar ├── appbundler-1.0ea.jar ├── build.xml ├── dmg_background.png ├── dmg_background@2x.png ├── howToCreateMasterDMG.txt ├── icons │ ├── datawarrior.icns │ ├── dwam.icns │ ├── dwaq.icns │ ├── dwar.icns │ ├── dwas.icns │ ├── dwat.icns │ └── sdf.icns ├── jre │ └── makeUniversalJRE ├── make_dmg └── readme.txt ├── manifest_additions.txt ├── manifest_additions_launcher.txt ├── plugin_interface_2.3 ├── buildAll ├── createSDKZip ├── manifest_additions.txt ├── readme.txt └── src │ ├── com │ └── mycompany │ │ ├── ExamplePluginTask1.java │ │ ├── ExamplePluginTask2.java │ │ ├── ExamplePluginTask3.java │ │ ├── ExamplePluginTask4.java │ │ └── ExamplePluginTask5.java │ └── org │ └── openmolecules │ └── datawarrior │ └── plugin │ ├── PluginInfo.java │ └── PluginStarter.java ├── runDataWarrior ├── src ├── com │ ├── actelion │ │ └── research │ │ │ ├── datawarrior │ │ │ ├── ApplicationViewFactory.java │ │ │ ├── DEColumnOrder.java │ │ │ ├── DECompoundTableExtensionHandler.java │ │ │ ├── DECompoundTableModel.java │ │ │ ├── DEDetailPane.java │ │ │ ├── DEFormConfiguration.java │ │ │ ├── DEFormView.java │ │ │ ├── DEFrame.java │ │ │ ├── DEImagePanel.java │ │ │ ├── DELogWriter.java │ │ │ ├── DEMacroEditor.java │ │ │ ├── DEMainPane.java │ │ │ ├── DEMultiLineTextDialog.java │ │ │ ├── DEParentPane.java │ │ │ ├── DEPrintFormDialog.java │ │ │ ├── DEPruningPanel.java │ │ │ ├── DERowDetailPopupMenu.java │ │ │ ├── DERuntimeProperties.java │ │ │ ├── DEScrollableMenu.java │ │ │ ├── DEStatusPanel.java │ │ │ ├── DEStructureNameResolver.java │ │ │ ├── DETable.java │ │ │ ├── DETableConfiguration.java │ │ │ ├── DETablePopupMenu.java │ │ │ ├── DETableRowTaskDef.java │ │ │ ├── DETableView.java │ │ │ ├── DEViewConfigPopupMenu.java │ │ │ ├── DataWarrior.java │ │ │ ├── DataWarriorLinux.java │ │ │ ├── DataWarriorOSX.java │ │ │ ├── DatabaseActions.java │ │ │ ├── ICSynthCommunicator.java │ │ │ ├── StandardMenuBar.java │ │ │ ├── action │ │ │ │ ├── DEAppendFileDialog.java │ │ │ │ ├── DECorrelationDialog.java │ │ │ │ ├── DEFileLoader.java │ │ │ │ ├── DEInteractiveSARDialog.java │ │ │ │ ├── DEMarkushDialog.java │ │ │ │ └── DENativeMDLReactionReader.java │ │ │ ├── chem │ │ │ │ ├── Depictor3D.java │ │ │ │ └── InchiBuilder.java │ │ │ ├── fx │ │ │ │ ├── CompoundRecordMenuController.java │ │ │ │ ├── EditableLargeMolMenuController.java │ │ │ │ ├── EditableSmallMolMenuController.java │ │ │ │ ├── JFXConformerExplorer.java │ │ │ │ ├── JFXMolViewerPanel.java │ │ │ │ ├── JFXPDBViewer.java │ │ │ │ └── StructureChangeListener.java │ │ │ ├── help │ │ │ │ ├── DEAboutDialog.java │ │ │ │ ├── DEHelpFrame.java │ │ │ │ ├── DENews.java │ │ │ │ ├── DETaskSetExplanationHTML.java │ │ │ │ ├── DETrustedPlugin.java │ │ │ │ ├── DEUpdateHandler.java │ │ │ │ ├── FXExplanationEditor.java │ │ │ │ └── FXHelpFrame.java │ │ │ ├── plugin │ │ │ │ ├── PluginChemistryPanel.java │ │ │ │ ├── PluginConformerPanel.java │ │ │ │ ├── PluginGUIHelper.java │ │ │ │ ├── PluginHelper.java │ │ │ │ ├── PluginMenuEntry.java │ │ │ │ ├── PluginRegistry.java │ │ │ │ └── PluginTaskDefinition.java │ │ │ └── task │ │ │ │ ├── AbstractMultiColumnTask.java │ │ │ │ ├── AbstractSingleColumnTask.java │ │ │ │ ├── AbstractTask.java │ │ │ │ ├── AbstractTaskWithoutConfiguration.java │ │ │ │ ├── AbstractViewTask.java │ │ │ │ ├── AbstractWindowTask.java │ │ │ │ ├── ConfigurableTask.java │ │ │ │ ├── DEColorPanel.java │ │ │ │ ├── DEDialogRecordMacro.java │ │ │ │ ├── DEMacro.java │ │ │ │ ├── DEMacroListener.java │ │ │ │ ├── DEMacroRecorder.java │ │ │ │ ├── DETaskCopyViewContent.java │ │ │ │ ├── DETaskExtendRowSelection.java │ │ │ │ ├── DETaskInvertSelection.java │ │ │ │ ├── DETaskPaste.java │ │ │ │ ├── DETaskSelectAll.java │ │ │ │ ├── DETaskSelectDiverse.java │ │ │ │ ├── DETaskSelectRowsRandomly.java │ │ │ │ ├── DETaskSelectWindow.java │ │ │ │ ├── ITableRowTask.java │ │ │ │ ├── StandardTaskFactory.java │ │ │ │ ├── TaskSpecification.java │ │ │ │ ├── TaskUIDelegate.java │ │ │ │ ├── chem │ │ │ │ ├── DECompoundProvider.java │ │ │ │ ├── DETaskAbstractFromChemistry.java │ │ │ │ ├── DETaskAbstractFromReaction.java │ │ │ │ ├── DETaskAbstractFromStructure.java │ │ │ │ ├── DETaskAbstractSortChemistryBySimilarity.java │ │ │ │ ├── DETaskAdd2DCoordinates.java │ │ │ │ ├── DETaskAdd3DCoordinates.java │ │ │ │ ├── DETaskAddCIPInfo.java │ │ │ │ ├── DETaskAddCanonicalCode.java │ │ │ │ ├── DETaskAddChemistryFromName.java │ │ │ │ ├── DETaskAddDockingScore.java │ │ │ │ ├── DETaskAddFormula.java │ │ │ │ ├── DETaskAddInchiKey.java │ │ │ │ ├── DETaskAddReactionSmiles.java │ │ │ │ ├── DETaskAddSmiles.java │ │ │ │ ├── DETaskAddStandardInchi.java │ │ │ │ ├── DETaskAddSubstructureCount.java │ │ │ │ ├── DETaskAnalyseActivityCliffs.java │ │ │ │ ├── DETaskAnalyseScaffolds.java │ │ │ │ ├── DETaskAutomaticSAR.java │ │ │ │ ├── DETaskBuild3DFragmentLibrary.java │ │ │ │ ├── DETaskCalculateChemicalProperties.java │ │ │ │ ├── DETaskCalculateConformerEnergy.java │ │ │ │ ├── DETaskCalculateDescriptor.java │ │ │ │ ├── DETaskClusterCompounds.java │ │ │ │ ├── DETaskCreateGenericTautomer.java │ │ │ │ ├── DETaskDecomposeRGroups.java │ │ │ │ ├── DETaskDockIntoProteinCavity.java │ │ │ │ ├── DETaskExtractUnconnectedFragment.java │ │ │ │ ├── DETaskFindSimilarCompoundsInFile.java │ │ │ │ ├── DETaskGenerateRandomMolecules.java │ │ │ │ ├── DETaskPerformReaction.java │ │ │ │ ├── DETaskReplace3DFragment.java │ │ │ │ ├── DETaskSortReactionsBySimilarity.java │ │ │ │ ├── DETaskSortStructuresBySimilarity.java │ │ │ │ ├── DETaskSuperposeConformers.java │ │ │ │ ├── PKaPredictor.java │ │ │ │ ├── clib │ │ │ │ │ ├── BuildingBlockRetrievalDialog.java │ │ │ │ │ ├── DETaskEnumerateCombinatorialLibrary.java │ │ │ │ │ ├── TaskConstantsCLib.java │ │ │ │ │ └── UIDelegateCLib.java │ │ │ │ ├── dev │ │ │ │ │ ├── DevTaskCompareDescriptorSimilarityDistribution.java │ │ │ │ │ ├── DevTaskCompareReactionMapping.java │ │ │ │ │ ├── DevTaskCountAtomTypes.java │ │ │ │ │ ├── DevTaskCreateTaggedSmiles.java │ │ │ │ │ ├── DevTaskExtractPairwiseCompoundSimilarities.java │ │ │ │ │ ├── DevTaskExtractPairwiseStuff.java │ │ │ │ │ ├── DevTaskRunSurfacePLS.java │ │ │ │ │ └── DevTaskValidateIDCodes.java │ │ │ │ ├── elib │ │ │ │ │ ├── ConformerFitnessOption.java │ │ │ │ │ ├── ConformerFitnessPanel.java │ │ │ │ │ ├── DETaskBuildEvolutionaryLibrary.java │ │ │ │ │ ├── DockingFitnessOption.java │ │ │ │ │ ├── DockingFitnessPanel.java │ │ │ │ │ ├── EvolutionResult.java │ │ │ │ │ ├── FitnessEvolutionPanel.java │ │ │ │ │ ├── FitnessOption.java │ │ │ │ │ ├── FitnessPanel.java │ │ │ │ │ ├── MoleculeWithDescriptor.java │ │ │ │ │ ├── PropertyFitnessOption.java │ │ │ │ │ ├── PropertyFitnessPanel.java │ │ │ │ │ ├── StructureFitnessOption.java │ │ │ │ │ ├── StructureFitnessPanel.java │ │ │ │ │ ├── TaskConstantsELib.java │ │ │ │ │ └── UIDelegateELib.java │ │ │ │ ├── ml │ │ │ │ │ ├── DETaskAbstractMachineLearning.java │ │ │ │ │ ├── DETaskAssessPredictionQuality.java │ │ │ │ │ └── DETaskPredictMissingValues.java │ │ │ │ └── rxn │ │ │ │ │ ├── DETaskClassifyReactions.java │ │ │ │ │ ├── DETaskExtractCatalysts.java │ │ │ │ │ ├── DETaskExtractProducts.java │ │ │ │ │ ├── DETaskExtractReactants.java │ │ │ │ │ ├── DETaskExtractTransformation.java │ │ │ │ │ └── DETaskMapReactions.java │ │ │ │ ├── data │ │ │ │ ├── BinningPreview.java │ │ │ │ ├── DETaskAbstractNewColumns.java │ │ │ │ ├── DETaskAddBinsFromNumbers.java │ │ │ │ ├── DETaskAddCalculatedValues.java │ │ │ │ ├── DETaskAddEmptyColumns.java │ │ │ │ ├── DETaskAddEmptyRows.java │ │ │ │ ├── DETaskAddRowNumbers.java │ │ │ │ ├── DETaskArrangeGraphNodes.java │ │ │ │ ├── DETaskCalculateSOM.java │ │ │ │ ├── DETaskCalculateSelectivityScore.java │ │ │ │ ├── DETaskCreateTSNEVisualization.java │ │ │ │ ├── DETaskCreateUMAPVisualization.java │ │ │ │ ├── DETaskDeleteColumns.java │ │ │ │ ├── DETaskDeleteDuplicateRows.java │ │ │ │ ├── DETaskDeleteInvisibleRows.java │ │ │ │ ├── DETaskDeleteSelectedRows.java │ │ │ │ ├── DETaskDuplicateColumn.java │ │ │ │ ├── DETaskFindAndReplace.java │ │ │ │ ├── DETaskMergeColumns.java │ │ │ │ ├── DETaskPCA.java │ │ │ │ ├── DETaskSetCategoryCustomOrder.java │ │ │ │ ├── DETaskSetColumnDataType.java │ │ │ │ ├── DETaskSetLogarithmicMode.java │ │ │ │ ├── DETaskSetReferenceRow.java │ │ │ │ ├── DETaskSetValueRange.java │ │ │ │ ├── DETaskSortRows.java │ │ │ │ ├── DETaskSplitRows.java │ │ │ │ └── fuzzy │ │ │ │ │ ├── DETaskCalculateFuzzyScore.java │ │ │ │ │ ├── FussyCurvePanel.java │ │ │ │ │ └── FussyParameterPanel.java │ │ │ │ ├── db │ │ │ │ ├── BBCommunicator.java │ │ │ │ ├── BBProviderDialog.java │ │ │ │ ├── CODCommunicator.java │ │ │ │ ├── ChemblCommunicator.java │ │ │ │ ├── DETaskBuildingBlockQuery.java │ │ │ │ ├── DETaskCODQuery.java │ │ │ │ ├── DETaskChemSpaceQuery.java │ │ │ │ ├── DETaskChemblQuery.java │ │ │ │ ├── DETaskFindSimilarActiveCompounds.java │ │ │ │ ├── DETaskPluginTask.java │ │ │ │ ├── DETaskRetrieveDataFromURL.java │ │ │ │ ├── DETaskRetrieveWikipediaCompounds.java │ │ │ │ ├── DETaskSQLQuery.java │ │ │ │ ├── DETaskSearchGooglePatents.java │ │ │ │ ├── DETaskSearchPatentReactions.java │ │ │ │ ├── DETaskStructureQuery.java │ │ │ │ ├── PatentReactionCommunicator.java │ │ │ │ ├── PatentReactionServerConstants.java │ │ │ │ └── SQLConnector.java │ │ │ │ ├── file │ │ │ │ ├── CardViewPositionReader.java │ │ │ │ ├── CardViewPositionWriter.java │ │ │ │ ├── CustomLabelPositionReader.java │ │ │ │ ├── CustomLabelPositionWriter.java │ │ │ │ ├── DETaskAbstractOpenFile.java │ │ │ │ ├── DETaskAbstractSaveFile.java │ │ │ │ ├── DETaskAbstractSaveNativeFile.java │ │ │ │ ├── DETaskAnalyseSOMFile.java │ │ │ │ ├── DETaskApplySOMFile.java │ │ │ │ ├── DETaskApplyTemplateFromFile.java │ │ │ │ ├── DETaskCloseWindow.java │ │ │ │ ├── DETaskExportMacro.java │ │ │ │ ├── DETaskImportMacro.java │ │ │ │ ├── DETaskMergeFile.java │ │ │ │ ├── DETaskNewFile.java │ │ │ │ ├── DETaskNewFileFromCorrelationCoefficients.java │ │ │ │ ├── DETaskNewFileFromList.java │ │ │ │ ├── DETaskNewFileFromPivoting.java │ │ │ │ ├── DETaskNewFileFromReversePivoting.java │ │ │ │ ├── DETaskNewFileFromSelection.java │ │ │ │ ├── DETaskNewFileFromTransposition.java │ │ │ │ ├── DETaskNewFileFromVisible.java │ │ │ │ ├── DETaskOpenFile.java │ │ │ │ ├── DETaskOpenMDLReactionDatabase.java │ │ │ │ ├── DETaskRunMacroFromFile.java │ │ │ │ ├── DETaskSaveFile.java │ │ │ │ ├── DETaskSaveFileAs.java │ │ │ │ ├── DETaskSaveSDFileAs.java │ │ │ │ ├── DETaskSaveTemplateFileAs.java │ │ │ │ ├── DETaskSaveTextFileAs.java │ │ │ │ ├── DETaskSaveVisibleRowsAs.java │ │ │ │ ├── JFilePathLabel.java │ │ │ │ ├── TaskConstantsMergeFile.java │ │ │ │ └── UIDelegateMergeFile.java │ │ │ │ ├── filter │ │ │ │ ├── DEAbstractFilterTask.java │ │ │ │ ├── DETaskAddNewFilter.java │ │ │ │ ├── DETaskChangeCategoryBrowser.java │ │ │ │ ├── DETaskChangeCategoryFilter.java │ │ │ │ ├── DETaskChangeListFilter.java │ │ │ │ ├── DETaskChangeRangeFilter.java │ │ │ │ ├── DETaskChangeReactionFilter.java │ │ │ │ ├── DETaskChangeRetronFilter.java │ │ │ │ ├── DETaskChangeSimilarStructureListFilter.java │ │ │ │ ├── DETaskChangeStructureFilter.java │ │ │ │ ├── DETaskChangeSubstructureListFilter.java │ │ │ │ ├── DETaskChangeTextFilter.java │ │ │ │ ├── DETaskCloseFilter.java │ │ │ │ ├── DETaskDisableAllFilters.java │ │ │ │ ├── DETaskEnableAllFilters.java │ │ │ │ ├── DETaskRemoveAllFilters.java │ │ │ │ └── DETaskResetAllFilters.java │ │ │ │ ├── jep │ │ │ │ ├── JEPChemSSSFunction.java │ │ │ │ ├── JEPChemSimilarityFunction.java │ │ │ │ ├── JEPContainsFunction.java │ │ │ │ ├── JEPEmptyFunction.java │ │ │ │ ├── JEPEntryFunction.java │ │ │ │ ├── JEPFrequencyFunction.java │ │ │ │ ├── JEPFrequencyInCategoryFunction.java │ │ │ │ ├── JEPIndexOfFunction.java │ │ │ │ ├── JEPIntFunction.java │ │ │ │ ├── JEPLenFunction.java │ │ │ │ ├── JEPLigEffFunction.java │ │ │ │ ├── JEPMatchesRegexFunction.java │ │ │ │ ├── JEPMaxChemSimilarityFunction.java │ │ │ │ ├── JEPMaxFunction.java │ │ │ │ ├── JEPMinFunction.java │ │ │ │ ├── JEPMovingInCategoryFunction.java │ │ │ │ ├── JEPMyStrFunction.java │ │ │ │ ├── JEPNormalizeFunction.java │ │ │ │ ├── JEPNumCellEntryFunction.java │ │ │ │ ├── JEPNumFunction.java │ │ │ │ ├── JEPNumValueFunction.java │ │ │ │ ├── JEPOrderDependentFunction.java │ │ │ │ ├── JEPOrderDependentInCategoryFunction.java │ │ │ │ ├── JEPParameter.java │ │ │ │ ├── JEPPreviousInCategoryFunction.java │ │ │ │ ├── JEPPreviousNonEmptyFunction.java │ │ │ │ ├── JEPRateHTSFunction.java │ │ │ │ ├── JEPRefValueOfCategoryFunction.java │ │ │ │ ├── JEPReplaceEmptyFunction.java │ │ │ │ ├── JEPReplaceFunction.java │ │ │ │ ├── JEPRoundFunction.java │ │ │ │ ├── JEPRowFunction.java │ │ │ │ ├── JEPSubstringFunction.java │ │ │ │ ├── JEPTodayFunction.java │ │ │ │ ├── JEPValueInCategoryFunction.java │ │ │ │ └── JEPValueOfDateFunction.java │ │ │ │ ├── list │ │ │ │ ├── DETaskAbstractListTask.java │ │ │ │ ├── DETaskAddSelectionToList.java │ │ │ │ ├── DETaskCombineTwoRowLists.java │ │ │ │ ├── DETaskCreateListsFromCategories.java │ │ │ │ ├── DETaskDeleteAllRowLists.java │ │ │ │ ├── DETaskDeleteRowList.java │ │ │ │ ├── DETaskDeselectRowsFromList.java │ │ │ │ ├── DETaskExportHitlist.java │ │ │ │ ├── DETaskImportHitlist.java │ │ │ │ ├── DETaskNewColumnWithListNames.java │ │ │ │ ├── DETaskNewRowList.java │ │ │ │ ├── DETaskRemoveSelectionFromList.java │ │ │ │ ├── DETaskSelectRowsFromList.java │ │ │ │ └── HitlistOptionRenderer.java │ │ │ │ ├── macro │ │ │ │ ├── DETaskCopyMacro.java │ │ │ │ ├── DETaskDefineLabel.java │ │ │ │ ├── DETaskDefineVariable.java │ │ │ │ ├── DETaskElse.java │ │ │ │ ├── DETaskEndIf.java │ │ │ │ ├── DETaskExecuteProgram.java │ │ │ │ ├── DETaskExitMacro.java │ │ │ │ ├── DETaskExitProgram.java │ │ │ │ ├── DETaskGotoLabel.java │ │ │ │ ├── DETaskIfThen.java │ │ │ │ ├── DETaskOpenWebBrowser.java │ │ │ │ ├── DETaskPasteMacro.java │ │ │ │ ├── DETaskRepeatNextTask.java │ │ │ │ ├── DETaskRunMacro.java │ │ │ │ ├── DETaskRunTaskInteractive.java │ │ │ │ ├── DETaskSetMessageMode.java │ │ │ │ ├── DETaskShowMessage.java │ │ │ │ ├── DETaskWait.java │ │ │ │ └── GenericTaskRunMacro.java │ │ │ │ ├── table │ │ │ │ ├── DETaskAbstractSetTableColor.java │ │ │ │ ├── DETaskAbstractTableColumnGroup.java │ │ │ │ ├── DETaskAddColumnsToGroup.java │ │ │ │ ├── DETaskChangeColumnOrder.java │ │ │ │ ├── DETaskCopyTableCells.java │ │ │ │ ├── DETaskHideTableColumnGroup.java │ │ │ │ ├── DETaskHideTableColumns.java │ │ │ │ ├── DETaskJumpToReferenceRow.java │ │ │ │ ├── DETaskPasteIntoTable.java │ │ │ │ ├── DETaskRemoveColumnGroup.java │ │ │ │ ├── DETaskSetColumnAlias.java │ │ │ │ ├── DETaskSetColumnDescription.java │ │ │ │ ├── DETaskSetColumnProperties.java │ │ │ │ ├── DETaskSetColumnReference.java │ │ │ │ ├── DETaskSetFontSize.java │ │ │ │ ├── DETaskSetHeaderLineCount.java │ │ │ │ ├── DETaskSetNumericalColumnDisplayMode.java │ │ │ │ ├── DETaskSetReactionHiliteMode.java │ │ │ │ ├── DETaskSetStructureHiliteMode.java │ │ │ │ ├── DETaskSetTextBackgroundColor.java │ │ │ │ ├── DETaskSetTextColor.java │ │ │ │ ├── DETaskSetTextWrapping.java │ │ │ │ ├── DETaskShowTableColumnGroup.java │ │ │ │ └── DETaskShowTableColumns.java │ │ │ │ └── view │ │ │ │ ├── DETaskAbstractNewView.java │ │ │ │ ├── DETaskAbstractSetColor.java │ │ │ │ ├── DETaskAbstractSetViewOptions.java │ │ │ │ ├── DETaskAssignOrZoomAxes.java │ │ │ │ ├── DETaskChangeDividerLocation.java │ │ │ │ ├── DETaskCloseView.java │ │ │ │ ├── DETaskCopyStatisticalValues.java │ │ │ │ ├── DETaskCopyViewImage.java │ │ │ │ ├── DETaskDuplicateView.java │ │ │ │ ├── DETaskNew2DView.java │ │ │ │ ├── DETaskNew3DView.java │ │ │ │ ├── DETaskNewCardsView.java │ │ │ │ ├── DETaskNewFormView.java │ │ │ │ ├── DETaskNewMacroEditor.java │ │ │ │ ├── DETaskNewStructureView.java │ │ │ │ ├── DETaskNewTextView.java │ │ │ │ ├── DETaskRelocateView.java │ │ │ │ ├── DETaskRenameView.java │ │ │ │ ├── DETaskSelectView.java │ │ │ │ ├── DETaskSeparateCases.java │ │ │ │ ├── DETaskSetBackgroundImage.java │ │ │ │ ├── DETaskSetConnectionLines.java │ │ │ │ ├── DETaskSetCrossHairs.java │ │ │ │ ├── DETaskSetFocus.java │ │ │ │ ├── DETaskSetGraphicalViewOptions.java │ │ │ │ ├── DETaskSetHorizontalStructureCount.java │ │ │ │ ├── DETaskSetMarkerBackgroundColor.java │ │ │ │ ├── DETaskSetMarkerColor.java │ │ │ │ ├── DETaskSetMarkerJittering.java │ │ │ │ ├── DETaskSetMarkerLabelBackgroundColor.java │ │ │ │ ├── DETaskSetMarkerLabels.java │ │ │ │ ├── DETaskSetMarkerShape.java │ │ │ │ ├── DETaskSetMarkerSize.java │ │ │ │ ├── DETaskSetMarkerTransparency.java │ │ │ │ ├── DETaskSetMultiValueMarker.java │ │ │ │ ├── DETaskSetPreferredChartType.java │ │ │ │ ├── DETaskSetRotation.java │ │ │ │ ├── DETaskSetStatisticalViewOptions.java │ │ │ │ ├── DETaskSetStructureDisplayMode.java │ │ │ │ ├── DETaskSplitView.java │ │ │ │ ├── DETaskSynchronizeView.java │ │ │ │ ├── DETaskUseAsFilter.java │ │ │ │ ├── ListTransferHandler.java │ │ │ │ ├── MarkerColorPanel.java │ │ │ │ └── cards │ │ │ │ ├── DECardsViewHelper.java │ │ │ │ ├── DETaskAbstractAlterCardElements.java │ │ │ │ ├── DETaskAbstractPositioningTask.java │ │ │ │ ├── DETaskArrangeCards.java │ │ │ │ ├── DETaskConfigureCard.java │ │ │ │ ├── DETaskCreateCategoricalColumnFromStacks.java │ │ │ │ ├── DETaskCreateStackForCategoricalColumn.java │ │ │ │ ├── DETaskCreateStackFromSelection.java │ │ │ │ ├── DETaskCreateSubstacks.java │ │ │ │ ├── DETaskExpandStack.java │ │ │ │ ├── DETaskExpandStacks.java │ │ │ │ ├── DETaskPositionCards.java │ │ │ │ ├── DETaskPositionCardsView.java │ │ │ │ ├── DETaskSetCardViewOptions.java │ │ │ │ ├── DETaskSetStackName.java │ │ │ │ └── MyProperties.java │ │ │ ├── gui │ │ │ └── form │ │ │ │ ├── AbstractFormObject.java │ │ │ │ ├── BufferedImageTranscoder.java │ │ │ │ ├── FormModel.java │ │ │ │ ├── FormObjectBorder.java │ │ │ │ ├── FormObjectFactory.java │ │ │ │ ├── FormObjectListener.java │ │ │ │ ├── JComponentCopyDialog.java │ │ │ │ ├── JFXPDBDetailView.java │ │ │ │ ├── JFXPDBFormObject.java │ │ │ │ ├── JFormDesigner.java │ │ │ │ ├── JFormView.java │ │ │ │ ├── JHTMLDetailView.java │ │ │ │ ├── JHTMLFormObject.java │ │ │ │ ├── JImageDetailView.java │ │ │ │ ├── JImageFormObject.java │ │ │ │ ├── JReactionFormObject.java │ │ │ │ ├── JResultDetailView.java │ │ │ │ ├── JSVGDetailView.java │ │ │ │ ├── JSVGFormObject.java │ │ │ │ ├── JStructure3DFormObject.java │ │ │ │ ├── JStructureFormObject.java │ │ │ │ ├── JTextFormObject.java │ │ │ │ ├── ReferenceFormObject.java │ │ │ │ ├── ReferenceResolver.java │ │ │ │ ├── ReferencedDataConsumer.java │ │ │ │ ├── RemoteDetailSource.java │ │ │ │ └── ResultDetailPopupItemProvider.java │ │ │ └── table │ │ │ ├── BinGenerator.java │ │ │ ├── ColorizedCellRenderer.java │ │ │ ├── CompoundTableChemistryCellRenderer.java │ │ │ ├── CompoundTableColorHandler.java │ │ │ ├── CompoundTableLoader.java │ │ │ ├── CompoundTableSOM.java │ │ │ ├── CompoundTableSOMLoader.java │ │ │ ├── CompoundTableSaver.java │ │ │ ├── DataDependentPropertyReader.java │ │ │ ├── DataDependentPropertyWriter.java │ │ │ ├── DetailPopupProvider.java │ │ │ ├── DetailTableCellRenderer.java │ │ │ ├── JDetailTable.java │ │ │ ├── LookupURLBuilder.java │ │ │ ├── MarkerLabelConstants.java │ │ │ ├── MarkerLabelDisplayer.java │ │ │ ├── MultiLineCellRenderer.java │ │ │ ├── RuntimeProperties.java │ │ │ ├── RuntimePropertyEvent.java │ │ │ ├── RuntimePropertyListener.java │ │ │ ├── TableRowHeightAdjuster.java │ │ │ ├── category │ │ │ ├── CategoryList.java │ │ │ ├── CategoryMolecule.java │ │ │ ├── CategoryNormalizer.java │ │ │ ├── DateCategoryNormalizer.java │ │ │ ├── DefinedCategoryList.java │ │ │ ├── DoubleCategoryNormalizer.java │ │ │ ├── MoleculeCategoryNormalizer.java │ │ │ ├── PlainCategoryNormalizer.java │ │ │ ├── RangeCategoryList.java │ │ │ └── SortedCategoryList.java │ │ │ ├── filter │ │ │ ├── FilterEvent.java │ │ │ ├── FilterListener.java │ │ │ ├── FilterTransferable.java │ │ │ ├── JCategoryBrowser.java │ │ │ ├── JCategoryFilterPanel.java │ │ │ ├── JFilterPanel.java │ │ │ ├── JHitlistFilterPanel.java │ │ │ ├── JMultiStructureFilterPanel.java │ │ │ ├── JRangeFilterPanel.java │ │ │ ├── JReactionFilterPanel.java │ │ │ ├── JRetronFilterPanel.java │ │ │ ├── JSingleStructureFilterPanel.java │ │ │ ├── JStructureFilterPanel.java │ │ │ └── JTextFilterPanel.java │ │ │ ├── model │ │ │ ├── CompoundListSelectionModel.java │ │ │ ├── CompoundRecord.java │ │ │ ├── CompoundTableDetailHandler.java │ │ │ ├── CompoundTableDetailSpecification.java │ │ │ ├── CompoundTableEvent.java │ │ │ ├── CompoundTableExtensionHandler.java │ │ │ ├── CompoundTableListEvent.java │ │ │ ├── CompoundTableListHandler.java │ │ │ ├── CompoundTableListListener.java │ │ │ ├── CompoundTableListener.java │ │ │ ├── CompoundTableModel.java │ │ │ ├── CompoundTableRangeBorder.java │ │ │ ├── DetailTableModel.java │ │ │ ├── HighlightListener.java │ │ │ ├── IdentifierHandler.java │ │ │ └── NumericalCompoundTableColumn.java │ │ │ └── view │ │ │ ├── CellDecorationPainter.java │ │ │ ├── CompoundTableFormModel.java │ │ │ ├── CompoundTableView.java │ │ │ ├── ExplanationView.java │ │ │ ├── FocusableView.java │ │ │ ├── JCardView.java │ │ │ ├── JCompoundTableForm.java │ │ │ ├── JStructureGrid.java │ │ │ ├── JVisualization.java │ │ │ ├── JVisualization2D.java │ │ │ ├── JVisualization3D.java │ │ │ ├── LabelPosition2D.java │ │ │ ├── LabelPosition3D.java │ │ │ ├── LabelPostionOptimizer.java │ │ │ ├── RotationListener.java │ │ │ ├── ViewSelectionHelper.java │ │ │ ├── VisualizationColor.java │ │ │ ├── VisualizationColorListener.java │ │ │ ├── VisualizationEvent.java │ │ │ ├── VisualizationLegend.java │ │ │ ├── VisualizationListener.java │ │ │ ├── VisualizationPanel.java │ │ │ ├── VisualizationPanel2D.java │ │ │ ├── VisualizationPanel3D.java │ │ │ ├── VisualizationPoint.java │ │ │ ├── VisualizationPoint2D.java │ │ │ ├── VisualizationPoint3D.java │ │ │ ├── VisualizationSplitter.java │ │ │ ├── card │ │ │ ├── AbstractTimedBufferedService.java │ │ │ ├── CardElement.java │ │ │ ├── CardPaneEvent.java │ │ │ ├── CardPaneModel.java │ │ │ ├── CardPaneModelEvent.java │ │ │ ├── JCardApp.java │ │ │ ├── JCardPane.java │ │ │ ├── JFastCardPane.java │ │ │ ├── JFastCardPaneForSorting.java │ │ │ ├── TimedBufferedServiceExecutor.java │ │ │ ├── TimedServiceExecutor.java │ │ │ ├── animators │ │ │ │ ├── AnimatorInterface.java │ │ │ │ ├── PathAnimator.java │ │ │ │ └── SampledPath.java │ │ │ ├── cardsurface │ │ │ │ ├── AbstractCardDrawer.java │ │ │ │ ├── AbstractCardElementBackgroundDrawer.java │ │ │ │ ├── AbstractCardElementSurfacePanel.java │ │ │ │ ├── AbstractCardSurfacePanel.java │ │ │ │ ├── AbstractStackDrawer.java │ │ │ │ ├── AbstractStackSurfacePanel.java │ │ │ │ ├── CardDrawingConfig.java │ │ │ │ ├── CardDrawingInterface.java │ │ │ │ ├── CardElementLayoutLogic.java │ │ │ │ ├── CardElementSurfacePanelInterface.java │ │ │ │ ├── ConfigurableDialog.java │ │ │ │ ├── DefaultCardDrawer.java │ │ │ │ ├── DefaultCardElementBackgroundDrawer.java │ │ │ │ ├── DefaultStackConfigurationProposer.java │ │ │ │ ├── DefaultStackDrawer.java │ │ │ │ ├── FontAndTextHelper.java │ │ │ │ ├── MultiDataPanel.java │ │ │ │ ├── NumCardsIndicatorPanel.java │ │ │ │ ├── NumCardsIndicatorPanel2.java │ │ │ │ ├── SingleDataPanel.java │ │ │ │ ├── StackChemStructurePanel.java │ │ │ │ ├── StackConfigurationProposerInterface.java │ │ │ │ ├── StackDrawingConfig.java │ │ │ │ ├── StackMultiDataPanel.java │ │ │ │ ├── StackSingleDataPanel.java │ │ │ │ ├── StructurePanel.java │ │ │ │ ├── density │ │ │ │ │ ├── DensityDrawer.java │ │ │ │ │ ├── DensityEstimator1D.java │ │ │ │ │ └── KernelDensityEstimator1D.java │ │ │ │ └── gui │ │ │ │ │ ├── JCardConfigurationPanel.java │ │ │ │ │ ├── JCardPanelArranger.java │ │ │ │ │ ├── JCardPreviewPanel.java │ │ │ │ │ ├── JCardViewOptionsPanel.java │ │ │ │ │ ├── JCardWizard.java │ │ │ │ │ ├── JCardWizard2.java │ │ │ │ │ ├── JComboBoxForTableColumns.java │ │ │ │ │ ├── JComboBoxForTableColumns2.java │ │ │ │ │ ├── JMyOptionsTable.java │ │ │ │ │ ├── JPanelArrangerList.java │ │ │ │ │ ├── JPanelArrangerTable.java │ │ │ │ │ └── MockCompoundTableModel.java │ │ │ ├── positioning │ │ │ │ ├── AbstractCardPositioner.java │ │ │ │ ├── CardNumericalShaper1D.java │ │ │ │ ├── CardNumericalSorter.java │ │ │ │ ├── CardPositionerInterface.java │ │ │ │ ├── CardPositionerWithGUI.java │ │ │ │ ├── CardStackPositioner.java │ │ │ │ ├── GridPositioner.java │ │ │ │ ├── JCardSortingPanel.java │ │ │ │ ├── MagicSorter2D.java │ │ │ │ ├── RandomCardPositioner.java │ │ │ │ ├── SortingConfigurationListener.java │ │ │ │ ├── SpiralOutPositioner.java │ │ │ │ ├── XSorter.java │ │ │ │ └── XYSorter.java │ │ │ └── tools │ │ │ │ ├── ColWithType.java │ │ │ │ ├── DataWarriorLink.java │ │ │ │ ├── IdentityHashedObject.java │ │ │ │ ├── IntOrderedPair.java │ │ │ │ └── PropertiesSerializationHelper.java │ │ │ ├── chart │ │ │ ├── AbstractBarOrPieChart.java │ │ │ ├── AbstractChart.java │ │ │ ├── AbstractDistributionPlot.java │ │ │ ├── AbstractSmoothDistributionPlot.java │ │ │ ├── BarChart.java │ │ │ ├── BoxPlot.java │ │ │ ├── ChartType.java │ │ │ ├── PieChart.java │ │ │ ├── RidgeLinePlot.java │ │ │ ├── ViolinPlot.java │ │ │ └── WhiskerPlot.java │ │ │ ├── config │ │ │ ├── AbstractConfiguration.java │ │ │ ├── CardsViewConfiguration.java │ │ │ ├── StructureGridConfiguration.java │ │ │ ├── VPanel2DConfiguration.java │ │ │ ├── VPanel3DConfiguration.java │ │ │ ├── VPanelConfiguration.java │ │ │ └── ViewConfiguration.java │ │ │ ├── data │ │ │ ├── DataConnection.java │ │ │ └── Handler.java │ │ │ └── graph │ │ │ ├── Node.java │ │ │ ├── RadialGraphOptimizer.java │ │ │ ├── RadialNodeGroup.java │ │ │ ├── RadialVisualizationNode.java │ │ │ ├── TreeGraphOptimizer.java │ │ │ ├── TreeVisualizationNode.java │ │ │ └── VisualizationNode.java │ ├── jujutsu │ │ ├── tsne │ │ │ ├── BlasTSne.java │ │ │ ├── CheckResult.java │ │ │ ├── FastTSne.java │ │ │ ├── MemOptimizedTSne.java │ │ │ ├── PrincipalComponentAnalysis.java │ │ │ ├── SimpleTSne.java │ │ │ ├── TSne.java │ │ │ ├── TSneConfig.java │ │ │ ├── TSneConfiguration.java │ │ │ └── barneshut │ │ │ │ ├── AtomicDouble.java │ │ │ │ ├── BHTSne.java │ │ │ │ ├── BTreePrinterTest.java │ │ │ │ ├── BarnesHutTSne.java │ │ │ │ ├── DataPoint.java │ │ │ │ ├── Distance.java │ │ │ │ ├── DistanceComparator.java │ │ │ │ ├── EuclideanDistance.java │ │ │ │ ├── ParallelBHTsne.java │ │ │ │ ├── ParallelSPTree.java │ │ │ │ ├── ParallelVpTree.java │ │ │ │ ├── SPTree.java │ │ │ │ ├── TreePrinter.java │ │ │ │ ├── TreeSearchResult.java │ │ │ │ └── VpTree.java │ │ └── utils │ │ │ ├── BlasOps.java │ │ │ ├── EjmlOps.java │ │ │ ├── MatrixOps.java │ │ │ ├── MatrixUtils.java │ │ │ └── TSneUtils.java │ └── tagbio │ │ ├── LICENSE.txt │ │ └── umap │ │ ├── CooMatrix.java │ │ ├── CsrMatrix.java │ │ ├── Curve.java │ │ ├── DefaultMatrix.java │ │ ├── FlatTree.java │ │ ├── Heap.java │ │ ├── Hyperplane.java │ │ ├── IndexedDistances.java │ │ ├── MathUtils.java │ │ ├── Matrix.java │ │ ├── NearestNeighborDescent.java │ │ ├── NearestNeighborSearch.java │ │ ├── PairwiseDistances.java │ │ ├── ParallelNearestNeighborDescent.java │ │ ├── ProgressListener.java │ │ ├── ProgressState.java │ │ ├── RandomProjectionTree.java │ │ ├── RandomProjectionTreeNode.java │ │ ├── SearchGraph.java │ │ ├── Sort.java │ │ ├── SparseVector.java │ │ ├── Umap.java │ │ ├── UmapProgress.java │ │ ├── Utils.java │ │ └── metric │ │ ├── BrayCurtisMetric.java │ │ ├── CanberraMetric.java │ │ ├── CategoricalMetric.java │ │ ├── ChebyshevMetric.java │ │ ├── CorrelationMetric.java │ │ ├── CosineMetric.java │ │ ├── DiceMetric.java │ │ ├── EuclideanMetric.java │ │ ├── HammingMetric.java │ │ ├── HaversineMetric.java │ │ ├── JaccardMetric.java │ │ ├── KulsinskiMetric.java │ │ ├── MahalanobisMetric.java │ │ ├── ManhattanMetric.java │ │ ├── MatchingMetric.java │ │ ├── Metric.java │ │ ├── MinkowskiMetric.java │ │ ├── PrecomputedMetric.java │ │ ├── ReducedEuclideanMetric.java │ │ ├── RogersTanimotoMetric.java │ │ ├── RussellRaoMetric.java │ │ ├── SokalMichenerMetric.java │ │ ├── SokalSneathMetric.java │ │ ├── StandardisedEuclideanMetric.java │ │ ├── WeightedMinkowskiMetric.java │ │ └── YuleMetric.java ├── html │ ├── help │ │ ├── basics.html │ │ ├── chemistry.html │ │ ├── conformers.html │ │ ├── content.html │ │ ├── data.html │ │ ├── databases.html │ │ ├── fileformats.html │ │ ├── img │ │ │ ├── analysis │ │ │ │ ├── binning.jpeg │ │ │ │ ├── depivot.jpeg │ │ │ │ ├── directedGraph.jpeg │ │ │ │ ├── fuzzy.jpeg │ │ │ │ ├── graph.jpeg │ │ │ │ ├── mergeColumns.jpeg │ │ │ │ ├── mergeColumnsWithReaction.jpeg │ │ │ │ ├── pivot.jpeg │ │ │ │ └── setColumnRef.png │ │ │ ├── basics │ │ │ │ ├── 2dviews.jpeg │ │ │ │ ├── categories.png │ │ │ │ ├── categoryBrowser.png │ │ │ │ ├── explicitViewFilter.jpeg │ │ │ │ ├── formView.jpeg │ │ │ │ ├── implicitViewFilter.jpeg │ │ │ │ ├── listFilter.png │ │ │ │ ├── reactionFilter.png │ │ │ │ ├── retronFilter.png │ │ │ │ ├── simList.png │ │ │ │ ├── sliders.png │ │ │ │ ├── sssList.png │ │ │ │ ├── structureFilter.png │ │ │ │ ├── tableView.jpeg │ │ │ │ ├── textFilter.png │ │ │ │ └── viewAreas.jpeg │ │ │ ├── chem │ │ │ │ ├── add2DCoords.jpeg │ │ │ │ ├── atomDialog.jpeg │ │ │ │ ├── atomQF.jpeg │ │ │ │ ├── automaticSARDialog.jpeg │ │ │ │ ├── bondQF.jpeg │ │ │ │ ├── clusterDialog.jpeg │ │ │ │ ├── compareFiles.jpeg │ │ │ │ ├── dockingDialog.png │ │ │ │ ├── editor.jpeg │ │ │ │ ├── evolibdef.png │ │ │ │ ├── evolibprogress.png │ │ │ │ ├── evolibresult.jpeg │ │ │ │ ├── excludeGroups.png │ │ │ │ ├── orgFuncSimAnalysis.jpeg │ │ │ │ ├── properties.png │ │ │ │ ├── query.jpeg │ │ │ │ ├── randomStructureDialog.jpeg │ │ │ │ ├── randomStructures.jpeg │ │ │ │ ├── reactantDialog.png │ │ │ │ ├── reactionEditor.png │ │ │ │ ├── retronFilter.jpeg │ │ │ │ ├── rssFilter.jpeg │ │ │ │ ├── saliView.jpeg │ │ │ │ ├── sarDialog.jpeg │ │ │ │ ├── sarResult.jpeg │ │ │ │ ├── scaffolds.jpeg │ │ │ │ ├── searchReplace.jpeg │ │ │ │ ├── selectDiverseDialog.jpeg │ │ │ │ ├── simAnalysisDialog.jpeg │ │ │ │ ├── simSearch.jpeg │ │ │ │ ├── ssSearch.jpeg │ │ │ │ ├── substructureCount.jpeg │ │ │ │ └── suggestReactants.png │ │ │ ├── conf │ │ │ │ ├── 3dtv.jpeg │ │ │ │ ├── alignedconformers.png │ │ │ │ ├── conformerSet.jpeg │ │ │ │ ├── dockingResult.jpeg │ │ │ │ ├── explorer1.jpeg │ │ │ │ ├── explorer2.jpeg │ │ │ │ ├── fragmentlibDialog.png │ │ │ │ ├── fragments3D.jpeg │ │ │ │ ├── generate.jpeg │ │ │ │ ├── raytrace.jpeg │ │ │ │ ├── replaceDialog.png │ │ │ │ ├── replaceMessage.png │ │ │ │ ├── replaceResult.png │ │ │ │ ├── stereoViewMenu.jpeg │ │ │ │ ├── superposeDialog.jpeg │ │ │ │ ├── superposeResult.png │ │ │ │ └── xrglasses.jpeg │ │ │ ├── database │ │ │ │ ├── chemblQuery.jpeg │ │ │ │ ├── cod.jpeg │ │ │ │ ├── ebb.png │ │ │ │ ├── ebbdialog.jpeg │ │ │ │ ├── patentDialog.png │ │ │ │ ├── patentResults.png │ │ │ │ └── sqlQuery.jpeg │ │ │ ├── icons │ │ │ │ ├── dwam.jpeg │ │ │ │ ├── dwaq.jpeg │ │ │ │ ├── dwar.jpeg │ │ │ │ ├── dwas.jpeg │ │ │ │ ├── dwat.jpeg │ │ │ │ └── sdf.jpeg │ │ │ ├── import │ │ │ │ ├── mergedialog.png │ │ │ │ ├── pasted.jpeg │ │ │ │ ├── spreadsheet.jpeg │ │ │ │ └── wordmatch.png │ │ │ ├── installation │ │ │ │ └── laf.jpeg │ │ │ ├── lists │ │ │ │ ├── listio.jpeg │ │ │ │ └── newlist.jpeg │ │ │ ├── macros │ │ │ │ ├── editor.jpeg │ │ │ │ └── messages.jpeg │ │ │ ├── ml │ │ │ │ ├── assessmentDialog.jpeg │ │ │ │ ├── mlPotential.jpeg │ │ │ │ ├── pca.jpeg │ │ │ │ ├── predictionDialog.png │ │ │ │ ├── som.jpeg │ │ │ │ ├── somDialog.jpeg │ │ │ │ ├── tsne.jpeg │ │ │ │ └── umap.jpeg │ │ │ ├── phesa │ │ │ │ ├── aligned.png │ │ │ │ └── task.png │ │ │ ├── similarity │ │ │ │ ├── cfpFragments.jpeg │ │ │ │ ├── cfpSpheres.jpeg │ │ │ │ ├── completeGraph.jpeg │ │ │ │ └── interactionPoints.jpeg │ │ │ └── views │ │ │ │ ├── 2dViewPopup.jpeg │ │ │ │ ├── axesColumnMenu.jpeg │ │ │ │ ├── barChart.jpeg │ │ │ │ ├── bgColorDialog.jpeg │ │ │ │ ├── boxplot.jpeg │ │ │ │ ├── chartTypeDialog.jpeg │ │ │ │ ├── connectionLineDialog.jpeg │ │ │ │ ├── connectionLines.jpeg │ │ │ │ ├── defaultForm.jpeg │ │ │ │ ├── designMode.jpeg │ │ │ │ ├── designModeColumnPopup.jpeg │ │ │ │ ├── detailMarkers.jpeg │ │ │ │ ├── detailTrees.jpeg │ │ │ │ ├── dragAndDrop.jpeg │ │ │ │ ├── focus.jpeg │ │ │ │ ├── jitteredSOM.jpeg │ │ │ │ ├── labels.jpeg │ │ │ │ ├── splitViews.jpeg │ │ │ │ ├── structureView.jpeg │ │ │ │ ├── synchronizedViews.jpeg │ │ │ │ ├── tableView.png │ │ │ │ ├── tablemenus.png │ │ │ │ ├── tabletooltip.png │ │ │ │ ├── viewPopup.jpeg │ │ │ │ ├── violinPlot.png │ │ │ │ └── whiskerPlot.jpeg │ │ ├── import.html │ │ ├── installation.html │ │ ├── jepcheckmark.png │ │ ├── lists.html │ │ ├── macros.html │ │ ├── ml.html │ │ ├── phesa.html │ │ ├── regex.html │ │ ├── shortcuts.html │ │ ├── similarity.html │ │ └── views.html │ ├── properties │ │ ├── DLDis.png │ │ ├── MWDis.png │ │ ├── cLogPCor.png │ │ ├── cLogPDis.png │ │ ├── dlFormula.png │ │ ├── dsFormula.png │ │ ├── globularity.jpeg │ │ ├── logSCor.png │ │ ├── logSDis.png │ │ ├── properties.html │ │ ├── psaDis.png │ │ └── toxstat.png │ └── styles.css ├── images │ ├── DataWarriorLogo.svg │ ├── about.jpg │ ├── booleanOperations.png │ ├── booleanOperations@2x.png │ ├── buttonLeft.png │ ├── buttonRight.png │ ├── configButton.png │ ├── configButton@2x.png │ ├── csButton1.png │ ├── csButton1@2x.png │ ├── csButton2.png │ ├── csButton2@2x.png │ ├── datawarrior.png │ ├── depivot.png │ ├── disabled16.png │ ├── disabled16@2x.png │ ├── euler.jpeg │ ├── expand.png │ ├── expand@2x.png │ ├── gear16.png │ ├── gear16@2x.png │ ├── gear16_1.png │ ├── gear16_1@2x.png │ ├── gear16_2.png │ ├── gear16_2@2x.png │ ├── gear16_3.png │ ├── gear16_3@2x.png │ ├── i16.png │ ├── idisabled16.png │ ├── idisabled16@2x.png │ ├── ii16.png │ ├── infoButton.png │ ├── infoButton@2x.png │ ├── iyy16.png │ ├── iyy16@2x.png │ ├── jumpTo.png │ ├── jumpTo@2x.png │ ├── pivot.png │ ├── plusButton.png │ ├── plusButton@2x.png │ ├── popup14.png │ ├── popup14@2x.png │ ├── search.png │ ├── search@2x.png │ ├── toLast.png │ ├── toLast@2x.png │ ├── toNext.png │ ├── toNext@2x.png │ ├── xyButton.png │ ├── xyButton@2x.png │ ├── xyzButton.png │ ├── xyzButton@2x.png │ ├── yy16.png │ └── yy16@2x.png └── org │ ├── jmol │ ├── api │ │ └── JmolRendererInterface.java │ ├── g3d │ │ ├── Awt3D.java │ │ ├── Circle3D.java │ │ ├── Colix3D.java │ │ ├── Cylinder3D.java │ │ ├── Font3D.java │ │ ├── Graphics3D.java │ │ ├── Hermite3D.java │ │ ├── Line3D.java │ │ ├── Normix3D.java │ │ ├── Platform3D.java │ │ ├── Rgb16.java │ │ ├── Shade3D.java │ │ ├── Sphere3D.java │ │ ├── Swing3D.java │ │ ├── Text3D.java │ │ └── Triangle3D.java │ ├── geodesic │ │ └── Geodesic.java │ └── util │ │ ├── BitSetUtil.java │ │ ├── Eigen.java │ │ ├── Int2IntHash.java │ │ ├── Parser.java │ │ ├── Quadric.java │ │ └── TextFormat.java │ ├── json │ ├── CDL.java │ ├── Cookie.java │ ├── CookieList.java │ ├── HTTP.java │ ├── HTTPTokener.java │ ├── JSONArray.java │ ├── JSONException.java │ ├── JSONML.java │ ├── JSONObject.java │ ├── JSONPointer.java │ ├── JSONPointerException.java │ ├── JSONPropertyIgnore.java │ ├── JSONPropertyName.java │ ├── JSONString.java │ ├── JSONStringer.java │ ├── JSONTokener.java │ ├── JSONWriter.java │ ├── Property.java │ ├── XML.java │ ├── XMLParserConfiguration.java │ ├── XMLTokener.java │ └── XMLXsiTypeConverter.java │ └── openmolecules │ ├── bb │ └── BBServerConstants.java │ ├── chembl │ └── ChemblServerConstants.java │ ├── cod │ └── CODServerConstants.java │ ├── comm │ ├── Base64.java │ ├── ClientCommunicator.java │ ├── CommunicationConstants.java │ ├── CommunicationHelper.java │ └── ServerErrorException.java │ ├── datawarrior │ ├── launcher │ │ └── DataWarriorLauncher.java │ └── plugin │ │ ├── IChemistryPanel.java │ │ ├── IConformerPanel.java │ │ ├── IPluginEventListener.java │ │ ├── IPluginHelper.java │ │ ├── IPluginInitializer.java │ │ ├── IPluginStartHelper.java │ │ ├── IPluginStarter.java │ │ ├── IPluginTask.java │ │ └── IUserInterfaceHelper.java │ └── n2s │ ├── N2SCommunicator.java │ └── N2SServerConstants.java ├── stubs └── chemaxon │ ├── formats │ ├── MolFormatException.java │ └── MolImporter.java │ ├── marvin │ ├── calculations │ │ └── pKaPlugin.java │ └── plugin │ │ └── PluginException.java │ └── struc │ └── Molecule.java └── test_data ├── bars.dwar ├── sar ├── SARTestWithEZ.dwar ├── doubleSARTest.dwar ├── doubleSARTest2.dwar ├── doubleSARTest_plus_flipped.dwar ├── simpleBackconnection.dwar ├── simpleBackconnectionWithBridgeBond.dwar └── simpleSAR.dwar └── unicode_test.dwar /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/thsa/datawarrior/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/thsa/datawarrior/HEAD/README.md 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