genui.qsar.genuimodels package

Submodules

genui.qsar.genuimodels.bases module

genuimodels

Created by: Martin Sicho On: 14-01-20, 10:16

class genui.qsar.genuimodels.bases.DescriptorBuilderMixIn(instance: Model, progress=None, onFitCall=None)[source]

Bases: object

calculateDescriptors(mols=None)[source]

Calculate descriptors for the given molecules and save them as X in this instance. If mols is None, the ‘self.mols’ or ‘self.molsets’ (in the order of pereference) attributes will be used to get molecules for the calculation.

Parameters: mols – List of molecules to save as X. Can be either instances of Molecule or smiles strings
Returns

static findDescriptorClass(name, corePackage)[source]

class genui.qsar.genuimodels.bases.DescriptorCalculator(builder)[source]

Bases: ABC

classmethod getDjangoModel(corePackage, update=False) → DescriptorGroup[source]

group_name = None

class genui.qsar.genuimodels.bases.QSARModelBuilder(instance: Model, progress=None, onFitCall=None)[source]

Bases: DescriptorBuilderMixIn, CompleteBuilder

getX() → DataFrame[source]

getY() → Series[source]

populateActivitySet(aset: ModelActivitySet)[source]

saveActivities()[source]

genui.qsar.genuimodels.builders module

builders

Created by: Martin Sicho On: 15-01-20, 12:55

class genui.qsar.genuimodels.builders.BasicQSARModelBuilder(instance: Model, progress=None, onFitCall=None)[source]

Bases: QSARModelBuilder

build() → QSARModel[source]

populateActivitySet(aset: ModelActivitySet)[source]

predictMolecules(mols)[source]

genui.qsar.genuimodels.descriptors module

descriptors

Created by: Martin Sicho On: 16-01-20, 11:08

class genui.qsar.genuimodels.descriptors.MorganFPCalculator(builder)[source]

Bases: DescriptorCalculator

group_name = 'MORGANFP'

Module contents

__init__.py

Created by: Martin Sicho On: 14-01-20, 11:04