Abdulelah-Gani PST Result

AganiFragmentationResult module.

class AGaniPSTFragmentationResult(molecule: Mol, subgroups: dict, subgroups_atoms_indexes: dict, subgroups_info: DataFrame)[source]

Bases: FragmentationResult

Abdulelah-Gani group contribution properties estimator.

This class is to instantiate the Abdulelah-Gani primary, secondary and tertiary models.

Parameters:

  • molecule (Chem.rdchem.Mol) – RDKit molecule object.

  • subgroups (dict) – Dictionary of subgroups.

  • subgroups_atoms_indexes (dict) – Dictionary of subgroups atoms indexes.

  • subgroups_info (pd.DataFrame) – Group’s subgroups numbers.

subgroups

Abdulelah-Gani groups of the molecule.

Type:

dict

subgroups_atoms_indexes

Abdulelah-Gani groups atoms indexes.

Type:

dict

subgroups_numbers

Abdulelah-Gani groups numbers.

Type:

dict