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Robust, memory-efficient SMILES string handling library.

Provides unified streaming interface for processing SMILES from various sources with comprehensive error handling, validation, and memory optimization.

SMILESProcessor(validate_smiles=True, skip_invalid=True, max_length=10000, chunk_size=1000)

Memory-efficient SMILES string processor with robust error handling.

Handles various input formats and provides streaming interface for processing large datasets without memory overflow.

Initialize SMILES processor.

PARAMETER	DESCRIPTION
validate_smiles	Whether to validate SMILES syntax TYPE: bool DEFAULT: True
skip_invalid	Skip invalid SMILES instead of raising errors TYPE: bool DEFAULT: True
max_length	Maximum allowed SMILES length (None for no limit) TYPE: int | None DEFAULT: 10000
chunk_size	Batch size for processing operations TYPE: int DEFAULT: 1000

chunk_size = chunk_size

max_length = max_length

skip_invalid = skip_invalid

validate_smiles = validate_smiles

get_stats()

Get processing statistics.

stream(input_data)

Stream SMILES records from various input types.

PARAMETER	DESCRIPTION
input_data	File path, single SMILES, or iterable of SMILES TYPE: str | Iterable[str] | Iterator[str]

YIELDS	DESCRIPTION
SMILESRecord	Validated SMILES records with metadata TYPE:: SMILESRecord

RAISES	DESCRIPTION
SMILESStreamError	If input cannot be processed

stream_batches(input_data, batch_size=None)

Stream SMILES records in batches for efficient processing.

PARAMETER	DESCRIPTION
input_data	Input source TYPE: str | Iterable[str]
batch_size	Size of each batch (uses instance default if None) TYPE: int | None DEFAULT: None

YIELDS	DESCRIPTION
list[SMILESRecord]	Batches of SMILES records

SMILESRecord(smiles, identifier='', source_line=None, metadata=dict())

Container for a SMILES string with metadata.

identifier = ''

metadata = field(default_factory=dict)

smiles

source_line = None

SMILESStreamError

Bases: Exception

Raised when streaming encounters an error.

SMILESValidationError

Bases: Exception

Raised when SMILES validation fails.

process_smiles_file(filepath, **kwargs)

Convenience function for processing SMILES files.

stream_smiles(input_data, **kwargs)

Convenience function for streaming SMILES.