chainer_chemistry.dataset.parsers.SDFFileParser

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

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)[source]

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