Package qsarmodelingpy
QSARModelingPy is a free and open-source software (and package) focused on the build and validation of QSAR models.
Sub-modules
qsarmodelingpy.Interfaces-
Implements Typing constraints to config data passed to some modules. For instance, GA and OPS both accepts a configuration Dictionary that follow …
qsarmodelingpy.Utilsqsarmodelingpy.calculate_parameters-
Define algorithms for some statistics, such as SSY, …
qsarmodelingpy.cross_validation_class-
Cross-Validation routines …
qsarmodelingpy.external_validationqsarmodelingpy.filter-
Implements filtering routines for dimensionality reduction.
qsarmodelingpy.ga-
Variable selection with Genetic Algorithm.
qsarmodelingpy.kennardstonealgorithm-
Select samples using Kennard-Stone algorithm …
qsarmodelingpy.leaveNoutqsarmodelingpy.lj_cut-
Implements a data transformation for Lennard-Jones data. When some calculation point happens to be "inside" an atom, Lennard-Jones interaction goes to …
qsarmodelingpy.lnoqsarmodelingpy.opsqsarmodelingpy.plsbdgqsarmodelingpy.runExtValqsarmodelingpy.runGaqsarmodelingpy.runOPSqsarmodelingpy.validate_yr_lnoqsarmodelingpy.validate_yr_lno_extqsarmodelingpy.yrandomization