chainer_chemistry.dataset.parsers.SDFFileParser

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

sdf file parser

Parameters:

• preprocessor (BasePreprocessor) – preprocessor instance
• labels (str or list) – labels column
• postprocess_label (Callable) – post processing function if necessary
• postprocess_fn (Callable) – post processing function if necessary
• logger –

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

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

Methods

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