chainer_chemistry.dataset.parsers.SmilesParser

class chainer_chemistry.dataset.parsers.SmilesParser(preprocessor, postprocess_label=None, postprocess_fn=None, logger=None)

smiles parser

It parses smiles_list, which is a list of string of smiles.

Parameters:

• preprocessor (BasePreprocessor) – preprocessor instance
• postprocess_label (Callable) – post processing function if necessary
• postprocess_fn (Callable) – post processing function if necessary
• logger –

__init__(preprocessor, postprocess_label=None, postprocess_fn=None, logger=None)

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__(preprocessor[, postprocess_label, …])	Initialize self.
extract_total_num(smiles_list)	Extracts total number of data which can be parsed
parse(smiles_list[, return_smiles, …])	parse smiles_list using preprocessor