load_smiles

load_smiles(input: str | Path, column: str = 'smiles', limit: int | None = None) → list[str][source]

Load unique SMILES strings from a CSV or TSV file.

Parameters:

  • input – Path to the input file (CSV or TSV).

  • column – Name of the column containing SMILES strings.

  • limit – Optional limit on number of SMILES to return (for testing).

Returns:

List of unique SMILES strings.

Raises:

DataLoadingError – If the file cannot be read or column not found.