New filter options available in 'Extract Substructures' feature.
SubstructureSearch support for halogens, non-metals, etc.
New implementation of existed descriptors: DMFRAG, CTYPE, DEDGE, DFLEX, DKAPPA, DMALP, DMCHI, DMCON, DMGEO, DMOMI, DPEND, ECCEN, SAVOL.
New Descriptors: HBOND (Hydrogen bonds), ESTAT (Electrotopological State Indices), AUTOCOR (AutoCorrelation).
Multi-core CPU support: Takes advantage of the multi-cores to speed up calculations of descriptors and analyses.
Improvement of the Model Wizard: New criteria to ease ranking of models automatically created by Model Wizard.
Support Vector Regression Feature Selection: New Feature Selection method to support quantitative data analysis.
Improvement of Wash molecules: Repairs molecules to be readable by ModelBuilder descriptor generators.
Improvement of Graph functions: Improvements in dendrograms and class division graphs for better analysis of the samples.
All quantitative models (including PLS and RSVM) display not only R2 but also RMSE values.
New SVM regression model.
Automatic generation of substructures from training set for use in Substructure Descriptors set.
ModelWizard - a tool for the quick, automated creation of classification and regression models.
“Wash molecules” - option used for repairing/removing bad or incompatible structures.
New combined substructure descriptors.
Permanent CORINA library.
Added Cross-Validation R2 (CVR2) to Genetic Algorithm's objective functions.
Added Cross-Validation R2 (CVR2) to:
External parameters can be used as descriptors.
Automatic selection of descriptors based on a CSV file.
Parameter selection using a given list (CSV).
New math functions.