ToxTree 1.13, ToxForest 1.02.
Changelog:
- Fixed bug (last compound from the file is ignored when applying a decision tree)
- Fixed bug (impossible to edit the example compound for a rule)
- Fixed bug - changes in tree were not appearing instantly
- Added possibility to delete decision tree from the decision forest.
- Warning message when saving files to avoid overwriting.
- Changed JChemPaint to launch in nonmodal window in some cases
- When selecting a file without extension, the selected extension is added automatically.
- Added hints in compound properties area, to view the data if the row is too long
- Added menu to delete unused categories
- Added Compounds/Find menu to look for a compound by property
- Added Compounds/Subsets menu to display subsets of compounds, belonging to certain category.
- - Added XML based format for saving trees (.tml) and forests (.fml). This is because .tree and .forest formats are incompatible between different ToxForest/ToxTree versions.
Toxtree 1.11 is an upgrade of a Toxtree 1.00. The main changes are:
- Uses more recent version of CDK library (CDK SVN snapshot from June 2006)
- Completely redesigned decision tree visual editor
- Support for SMARTS, based on JOELIB library http://joelib.sourceforge.net/
Toxtree 1.00 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
- Could be applied to datasets from various compatible file types (MOL, MOL2, SDF, CML,
XYZ, HIN, CDX , SMI, TXT and CSV);
- User-defined molecular structures could be entered by SMILES or by a JChemPaint structure diagram editor;
- Provides support for modifying the tree and defining new decision trees.
Cheminformatics functionality in {@link toxTree.apps.ToxTreeApp} relies on The Chemistry Development Kit