chemicalchecker.tool.targetmate.io.read_data

read_data(data, smiles_idx=None, inchi_idx=None, inchikey_idx=None, activity_idx=None, srcid_idx=None, standardize=False, use_inchikey=False, valid_inchikeys=None)[source]

Read data.

Parameters:

  • data (str or list of tuples) –

  • smiles_idx – Tuple or column index where smiles is specified (default=None).

  • inchikey_idx – Column where the inchikey is present (default=None).

  • activity_idx – Tuple or column index where activity is specified (default=None).

  • srcid_idx – Tuple or column index where the source id is specified (default=None).

  • standardize (bool) – Standardize structures.

  • use_inchikey (bool) – Use inchikey directly (default=False)

Returns:

InputData instance.