chainer_chemistry.dataset.parsers.DataFrameParser

class chainer_chemistry.dataset.parsers.DataFrameParser(preprocessor, labels=None, smiles_col='smiles', postprocess_label=None, postprocess_fn=None, logger=None)[source]

data frame parser

This FileParser parses pandas dataframe. It should contain column which contain SMILES as input, and label column which is the target to predict.

Parameters:
  • preprocessor (BasePreprocessor) – preprocessor instance
  • labels (str or list or None) – labels column
  • smiles_col (str) – smiles column
  • postprocess_label (Callable) – post processing function if necessary
  • postprocess_fn (Callable) – post processing function if necessary
  • logger
__init__(preprocessor, labels=None, smiles_col='smiles', postprocess_label=None, postprocess_fn=None, logger=None)[source]

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

Methods

__init__(preprocessor[, labels, smiles_col, …]) Initialize self.
extract_total_num(df) Extracts total number of data which can be parsed
parse(df[, return_smiles, target_index, …]) parse DataFrame using preprocessor