chemprop.featurizers.molgraph.cache#

Classes#

`MolGraphCacheFacade`	A `MolGraphCacheFacade` provided an interface for caching
`MolGraphCache`	A `MolGraphCache` precomputes the corresponding
`MolGraphCacheOnTheFly`	A `MolGraphCacheOnTheFly` computes the corresponding

class chemprop.featurizers.molgraph.cache.MolGraphCacheFacade(inputs, V_fs, E_fs, featurizer)[source]#

A MolGraphCacheFacade provided an interface for caching MolGraphs.

Note

This class only provides a facade for a cached dataset, but it does not guarantee whether the underlying data is truly cached.

Parameters:

inputs (Iterable[S]) – The inputs to be featurized.
V_fs (Iterable[np.ndarray]) – The node features for each input.
E_fs (Iterable[np.ndarray]) – The edge features for each input.
featurizer (Featurizer[S, MolGraph]) – The featurizer with which to generate the MolGraphs.

class chemprop.featurizers.molgraph.cache.MolGraphCache(inputs, V_fs, E_fs, featurizer, n_workers=0)[source]#

A MolGraphCache precomputes the corresponding MolGraphs and caches them in memory.

Parameters:

inputs (Iterable[chemprop.featurizers.base.S])
V_fs (Iterable[numpy.ndarray | None])
E_fs (Iterable[numpy.ndarray | None])
featurizer (chemprop.featurizers.base.Featurizer[chemprop.featurizers.base.S, chemprop.data.molgraph.MolGraph])
n_workers (int)

__getitem__(index)[source]#

class chemprop.featurizers.molgraph.cache.MolGraphCacheOnTheFly(inputs, V_fs, E_fs, featurizer)[source]#

A MolGraphCacheOnTheFly computes the corresponding MolGraphs as they are requested.

Parameters:

inputs (Iterable[chemprop.featurizers.base.S])
V_fs (Iterable[numpy.ndarray | None])
E_fs (Iterable[numpy.ndarray | None])
featurizer (chemprop.featurizers.base.Featurizer[chemprop.featurizers.base.S, chemprop.data.molgraph.MolGraph])

__getitem__(index)[source]#