deepmol.loaders package

Submodules

deepmol.loaders.loaders module

Classes for processing input data into a format suitable for machine learning.

class CSVLoader(dataset_path: str, smiles_field: str, id_field: str | None = None, labels_fields: List[str] | None = None, features_fields: List[str] | None = None, shard_size: int | None = None, mode: str | List[str] = 'auto')[source]

Bases: object

A Loader to directly read data from a CSV. Assumes a coma separated with header file!

create_dataset(**kwargs) SmilesDataset[source]

Creates a dataset from the CSV file.

Parameters:

kwargs – Keyword arguments to pass to pandas.read_csv.

Returns:

Dataset with the data.

Return type:

SmilesDataset

class SDFLoader(dataset_path: str, id_field: str | None = None, labels_fields: List[str] | None = None, features_fields: List[str] | None = None, shard_size: int | None = None, mode: str | List[str] = 'auto')[source]

Bases: object

A Loader to directly read data from a SDF.

create_dataset() SmilesDataset[source]

Creates a dataset from the SDF file.

Returns:

Dataset with the data.

Return type:

SmilesDataset

Module contents