load_gasperm

Gas permeability — polymer properties. Deprecated: this function calls load_dataset and will be removed.

Use instead

from torch_molecule.datasets import load_dataset

data = load_dataset("polymer_gas_permeability", targets=["CO2", "N2"])

Reference

load_gasperm(target_cols=['CH4', 'CO2', 'H2', 'N2', 'O2'], local_dir='torchmol_data')[source]

Deprecated: use load_dataset("polymer_gas_permeability").

Parameters:

  • target_cols (list of str, default=['CH4', 'CO2', 'H2', 'N2', 'O2']) – Gases to select, in the desired output order.

  • local_dir (str, default="torchmol_data") – Directory used to cache downloaded files. Existing files are reused.

Returns:

  • dataset (SMILESDataset) – data is a list of canonical SMILES. target is a NumPy array of shape (n_molecules, n_targets), with NaN for missing measurements.

  • local_dir (str, optional) – The cache directory, returned alongside dataset only when return_local_data_path=True.

Return type:

SMILESDataset

See Datasets for caching, custom data, and train/test splits.