Abdulelah-Gani Class

Abdulelah-Gani fragmentation module [12].

class AbdulelahGaniModel(abdulelah_gani_p: AbdulelahGaniPSTModel, abdulelah_gani_s: AbdulelahGaniPSTModel, abdulelah_gani_t: AbdulelahGaniPSTModel, properties_contributions: DataFrame, properties_biases: DataFrame)[source]

Bases: object

Abdulelah-Gani fragmentation model [12].

Parameters:

  • abdulelah_gani_p (AbdulelahGaniPSTModel) – The primary Abdulelah-Gani fragmentation model.

  • abdulelah_gani_s (AbdulelahGaniPSTModel) – The secondary Abdulelah-Gani fragmentation model.

  • abdulelah_gani_t (AbdulelahGaniPSTModel) – The tertiary Abdulelah-Gani fragmentation model.

  • properties_contributions (pd.DataFrame) – The contributions parameters of each group for each property of the model.

  • properties_biases (pd.DataFrame) – The biases parameters of each property of the model.

primary_model

The primary Abdulelah-Gani fragmentation model.

Type:

AbdulelahGaniPSTModel

secondary_model

The secondary Abdulelah-Gani fragmentation model.

Type:

AbdulelahGaniPSTModel

tertiary_model

The tertiary Abdulelah-Gani fragmentation model.

Type:

AbdulelahGaniPSTModel

properties_contributions

The contributions parameters of each group for each property of the model.

Type:

pd.DataFrame

properties_biases

The biases parameters of each property of the model

Type:

pd.DataFrame

get_groups(identifier: str | ~rdkit.Chem.rdchem.Mol, identifier_type: str = 'name', solver: ~ugropy.core.ilp_solvers.ilp_solver.ILPSolver = <class 'ugropy.core.ilp_solvers.default_solver.DefaultSolver'>, search_multiple_solutions: bool = False) → AGaniFragmentationResult | List[AGaniFragmentationResult][source]

Get the groups of the molecule.

Parameters:

  • identifier (Union[str, Chem.rdchem.Mol]) – Identifier of the molecule. You can use either the name of the molecule, the SMILEs of the molecule or a rdkit Mol object.

  • identifier_type (str, optional) – Identifier type of the molecule. Use “name” if you are providing the molecules’ name, “smiles” if you are providing the SMILES or “mol” if you are providing a rdkir mol object, by default “name”

  • solver (ILPSolver, optional) – ILP solver class, by default DefaultSolver

  • search_multiple_solutions (bool, optional) – Weather search for multiple solutions or not, by default False If False the return will be a FragmentationResult object, if True the return will be a list of FragmentationResult objects.

Returns:

Fragmentation result. If search_multiple_solutions is False the return will be a FragmentationResult object, if True the return will be a list of FragmentationResult objects.

Return type:

Union[AGaniFragmentationResult, List[AGaniFragmentationResult]]