Chemoface is a novel free user-friendly interface for chemometrics.
Main features:
- Leave-one-out cross-validation.
- Test set selection by the Kennard-Stone algorithm.
- Data plot.
- Build dataset from .bmp molecules for MIA-QSAR.
- Fractional factorial.
- Central composite.
The package defines the interfaces to communicate with CAPE-OPEN thermodynamic.
Comments