Groups module

Handling groups for Group Contribution Models.

groups_from_dicts(molecules: List[dict])

Convert list of dicts with groups and their to C-API format.

Convert list of dicts with groups and their amounts to the format required by the C-API.

Parameters:

molecules (list of dict)

Returns:

• number_of_groups (list of int) – Number of groups for each molecule.

• groups_ids (np.ndarray) – Groups ids for each molecule.

• groups_ammounts (np.ndarray) – Groups amounts for each molecule.