load_smiles() – smartclass | smartclass

load_smiles()

Load unique SMILES strings from a CSV or TSV file.

Usage

load_smiles(
    input,
    column="smiles",
    limit=None,
)

Parameters

input: str | Path: Path to the input file (CSV or TSV).
column: str = "smiles": Default is ‘smiles’.
limit: int | None = None: SMILES to return (for testing). Default is None.

Returns

list[str]: SMILES strings.

Raises

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