modelforge.dataset.dataset

This module contains classes and functions for managing datasets.

Functions

collate_conformers(conf_list)	Collate a list of BatchData instances into a single BatchData instance.
initialize_datamodule(dataset_name, ...[, ...])	Initialize a dataset for a given mode.
initialize_dataset(dataset_name, ...[, ...])	Initialize a dataset for a given mode.
single_batch([batch_size, dataset_name, ...])	Utility function to create a single batch of data for testing (default returns qm9)

Classes

DataModule(name, properties_of_interest, ...)	Initializes a DataModule for PyTorch Lightning handling data preparation and loading object with the specified configuration.
HDF5Dataset(dataset_name, dataset_cache_dir, ...)	Initializes the HDF5Dataset class.
TorchDataset(dataset, property_name[, preloaded])	Wraps a numpy dataset to make it compatible with PyTorch DataLoader.