A B C D E F G H I J L M N P R S T U V W

G

getAddHydrogens() - Method in class de.modlab.smilib.gui.ControlPanel

Returns whether implicit hydrogens shall be added to the molecule when the library is saved as SD file.

getAllSourcesAvailable() - Method in class de.modlab.smilib.gui.SourcePanel

Returns whether all necessary sources are available or not.

getBBlocks() - Method in class de.modlab.smilib.iterator.CombinationScheme

Returns, which building blocks shall be used on which rGroups

getBlockForConcat(int) - Method in class de.modlab.smilib.fragments.BuildingBlock

Inserts the two digit ring number in the modified SMILES and returns the SMILES.

getBuildingBlock(int) - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Returns the building block with index i as building block object.

getBuildingBlockID(int) - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Retruns the id of building block with index i.

getBuildingBlocks() - Method in class de.modlab.smilib.gui.SourcePanel

Returns building block as array of strings, including the IDs.

getCWD() - Method in class de.modlab.smilib.gui.SmiLibFrame

Returns the current working directory.

getFileName() - Method in class de.modlab.smilib.gui.ControlPanel

Returns path/name of library file.

getID() - Method in class de.modlab.smilib.fragments.Fragment

Returns id of the fragment.

getLinker(int) - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Returns the linker with index i as linker object.

getLinkerForConcat(int) - Method in class de.modlab.smilib.fragments.Linker

Inserts the two digit ring number in the modified SMILES and returns the SMILES.

getLinkerID(int) - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Retruns the id of linker with index i.

getLinkers() - Method in class de.modlab.smilib.gui.SourcePanel

Returns linkers as array of strings, including the IDs.

getLinkers() - Method in class de.modlab.smilib.iterator.CombinationScheme

Returns, which linkers shall be used on which rGroups

getMaximum() - Method in class de.modlab.smilib.iterator.FullCombinationIterator

Returns the number of molecules the iterator creates.

getMaximum() - Method in class de.modlab.smilib.iterator.PartialCombinationIterator

Returns the number of molecules the iterator creates.

getMaximum() - Method in interface de.modlab.smilib.iterator.SmiLibIterator

Returns the number of molecules the iterator creates, i.e.

getNumberOfBuildingBlocks() - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Returns the number of building blocks.

getNumberOfLinkers() - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Returns the number of linkers.

getNumberOfRGroups(int) - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Returns the number of variable side chains in the scaffold with index i.

getNumberOfRGroups() - Method in class de.modlab.smilib.fragments.Scaffold

Returns how many variable side chains are in this scaffold.

getNumberOfScaffolds() - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Returns the number of scaffolds.

getNumbersOfRGroups() - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Returns numbers of variable side chains in all scaffold as an array.

getOriginalSMILES() - Method in class de.modlab.smilib.fragments.Fragment

Returns the original SMILES String of the fragment.

getReactionScheme() - Method in class de.modlab.smilib.gui.SourcePanel

Returns reaction scheme as array of strings.

getSaveAsFile() - Method in class de.modlab.smilib.gui.ControlPanel

Returns whether library shall be saved as file or not.

getSaveAsSDF() - Method in class de.modlab.smilib.gui.ControlPanel

Returns whether library shall be saved as SD file.

getScaffold(int) - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Returns the scaffold with index i as scaffold object.

getScaffoldID(int) - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Retruns the id of scaffold with index i.

getScaffoldIndex() - Method in class de.modlab.smilib.iterator.CombinationScheme

Returns Index of the scaffold

getScaffolds() - Method in class de.modlab.smilib.gui.SourcePanel

Returns scaffold as array of strings, including the IDs.

getScaffoldString(int) - Method in class de.modlab.smilib.fragments.ComponentAdministrator

Returns the scaffold with index i as SMILES string.

getShowHelp() - Method in class de.modlab.smilib.main.SmiLib

Returns whether help shall be shown or not.

getShowLibrary() - Method in class de.modlab.smilib.gui.ControlPanel

Returns whether library shall be displayed in GUI.

getSmilesList() - Method in class de.modlab.smilib.io.SmilesListWriter

Returns the output smiles list.

getSmilesWriter() - Method in class de.modlab.smilib.main.SmiLibRunner

Returns the SmilesWriter of this class.

getStringOfGroupWithIndex(int) - Method in class de.modlab.smilib.fragments.Scaffold

Returns the string corresponding to the nth variable side chain.

getTargetTextArea() - Method in class de.modlab.smilib.gui.LibraryPanel

Returns the JTextArea, in which the library can be written.

getUseUserInterface() - Method in class de.modlab.smilib.main.SmiLib

Returns whether user interface shall be used or not.

getValidOptions() - Method in class de.modlab.smilib.main.SmiLib

Returns whether all necessary options are set in the command line.

getViewState() - Method in class de.modlab.smilib.gui.SmiLibFrame

Returns which panel is shown in GUI.