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chemprop.featurizers.molecule

chemprop.featurizers.molecule#

Module Contents#

Classes#

MorganFeaturizerMixin

BinaryFeaturizerMixin

CountFeaturizerMixin

MorganBinaryFeaturizer

MorganCountFeaturizer

Attributes#

MoleculeFeaturizerRegistry

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)

__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)

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