search_classes

search_classes(classes_file: None | str = None, classes_name_id: None | str = None, classes_name_smarts: None | str = None, closest_only: bool = True, include_hierarchy: bool = False, input_smiles: None | str = None, smiles: None | str | list[str] = None) → list[dict][source]

Substructure search for chemical classes.

Parameters:

  • classes_file (Union[None,str]) – File providing the chemical classes.

  • classes_name_id (Union[None,str]) – Name of the ID column in the classes file.

  • classes_name_smarts (Union[None,str]) – Name of the SMARTS column in the classes file.

  • closest_only (bool) – Flag to return only the closest class.

  • include_hierarchy (bool) – Flag to include hierarchy search (default is False).

  • input_smiles (Union[None,str]) – File providing the (list of) structure(s) to classify.

  • smiles (Union[None,str,list[str]]) – (List of) structure(s) to classify.

Returns:

A list of matched classes.

Return type:

list[dict]