chemprop.featurizers.molecule#

Attributes#

`logger`
`MoleculeFeaturizerRegistry`

Classes#

`MorganFeaturizerMixin`
`BinaryFeaturizerMixin`
`CountFeaturizerMixin`
`MorganBinaryFeaturizer`
`MorganCountFeaturizer`
`RDKit2DFeaturizer`
`V1RDKit2DFeaturizerMixin`
`V1RDKit2DFeaturizer`
`V1RDKit2DNormalizedFeaturizer`
`ChargeFeaturizer`

Module Contents#

chemprop.featurizers.molecule.logger#

chemprop.featurizers.molecule.MoleculeFeaturizerRegistry#

class chemprop.featurizers.molecule.MorganFeaturizerMixin(radius=2, length=2048, include_chirality=True)[source]#

Parameters:

radius (int)
length (int)
include_chirality (bool)

length = 2048#

F#

__len__()[source]#

Return type:: int

class chemprop.featurizers.molecule.BinaryFeaturizerMixin[source]#

__call__(mol)[source]#

Parameters:: mol (rdkit.Chem.Mol)
Return type:: numpy.ndarray

class chemprop.featurizers.molecule.CountFeaturizerMixin[source]#

__call__(mol)[source]#

Parameters:: mol (rdkit.Chem.Mol)
Return type:: numpy.ndarray

class chemprop.featurizers.molecule.MorganBinaryFeaturizer(radius=2, length=2048, include_chirality=True)[source]#

Bases: MorganFeaturizerMixin, BinaryFeaturizerMixin, chemprop.featurizers.base.VectorFeaturizer[rdkit.Chem.Mol]

Parameters:

radius (int)
length (int)
include_chirality (bool)

class chemprop.featurizers.molecule.MorganCountFeaturizer(radius=2, length=2048, include_chirality=True)[source]#

Bases: MorganFeaturizerMixin, CountFeaturizerMixin, chemprop.featurizers.base.VectorFeaturizer[rdkit.Chem.Mol]

Parameters:

radius (int)
length (int)
include_chirality (bool)

class chemprop.featurizers.molecule.RDKit2DFeaturizer[source]#

Bases: chemprop.featurizers.base.VectorFeaturizer[rdkit.Chem.Mol]

__len__()[source]#

Return type:: int

__call__(mol)[source]#

Parameters:: mol (rdkit.Chem.Mol)
Return type:: numpy.ndarray

class chemprop.featurizers.molecule.V1RDKit2DFeaturizerMixin[source]#

Bases: chemprop.featurizers.base.VectorFeaturizer[rdkit.Chem.Mol]

__len__()[source]#

Return type:: int

__call__(mol)[source]#

Parameters:: mol (rdkit.Chem.Mol)
Return type:: numpy.ndarray

class chemprop.featurizers.molecule.V1RDKit2DFeaturizer[source]#

Bases: V1RDKit2DFeaturizerMixin

generator#

class chemprop.featurizers.molecule.V1RDKit2DNormalizedFeaturizer[source]#

Bases: V1RDKit2DFeaturizerMixin

generator#

class chemprop.featurizers.molecule.ChargeFeaturizer[source]#

Bases: chemprop.featurizers.base.VectorFeaturizer[rdkit.Chem.Mol]

__call__(mol)[source]#

Parameters:: mol (rdkit.Chem.Mol)
Return type:: numpy.ndarray

__len__()[source]#

Return type:: int