toxTree.apps
Class ToxTreeApp
java.lang.Object
toxTree.apps.AbstractApplication
toxTree.apps.CompoundMethodApplication
toxTree.apps.ToxTreeApp
public class ToxTreeApp
- extends CompoundMethodApplication
ToxTreeApp is a full-featured and flexible user-friendly open source
application, which is able to estimate toxic hazard by applying a decision
tree approach. Currently it encodes the Cramer scheme (Cramer G. M., R. A.
Ford, R. L. Hall, Estimation of Toxic Hazard - A Decision Tree Approach, J.
Cosmet. Toxicol., Vol.16, pp. 255-276, Pergamon Press, 1978) and could be
applied to datasets from various compatible file types (MOL, MOL2, SDF, CML,
XYZ, PDB, HIN, CDX and SMI). User-defined molecular structures are also
supported - they could be entered by SMILES or by
JChemPaint structure diagram editor
TODO Prevent multiple instances: http://www.rgagnon.com/javadetails/java-0288.html
- Author:
- Nina Jeliazkova
Modified 2008-03-17
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
file4Batch
protected java.io.File file4Batch
ToxTreeApp
public ToxTreeApp()
getTitle
protected java.lang.String getTitle()
- Specified by:
getTitle
in class CompoundMethodApplication
createDataModule
protected DataModule createDataModule()
- Overrides:
createDataModule
in class CompoundMethodApplication
createAndShowGUI
protected static void createAndShowGUI()
- Create the GUI and show it. For thread safety, this method should be
invoked from the event-dispatching thread.
main
public static void main(java.lang.String[] args)
- Command line options:
java -jar toxTree.jar -f input_file_for_normal_open
java -jar toxTree.jar -b input_file_for_batch_processing
- Parameters:
args
-
parseCmdArgs
protected void parseCmdArgs(java.lang.String[] args)
- Overrides:
parseCmdArgs
in class CompoundMethodApplication
getIcon
protected javax.swing.ImageIcon getIcon()
- Overrides:
getIcon
in class CompoundMethodApplication
createDataModulePanel
protected DataModulePanel createDataModulePanel(DataModule dataModule)
- Specified by:
createDataModulePanel
in class CompoundMethodApplication
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