Abdulelah-Gani Result Class

Abdulelah-Gani fragmentation model result module [12].

class AGaniFragmentationResult(molecule: Mol, primary_fragmentation: AGaniPSTFragmentationResult, secondary_fragmentation: AGaniPSTFragmentationResult, tertiary_fragmentation: AGaniPSTFragmentationResult, properties_contributions: DataFrame, properties_biases: DataFrame)[source]

Bases: object

Abdulelah-Gani fragmentation model result [12].

Class to store the results of the Abdulelah-Gani fragmentation model.

Parameters:

molecule (Chem.rdchem.Mol) – RDKit molecule object.
primary_fragmentation (AGaniPSTFragmentationResult) – Primary fragmentation model result.
secondary_fragmentation (AGaniPSTFragmentationResult) – Secondary fragmentation model result.
tertiary_fragmentation (AGaniPSTFragmentationResult) – Tertiary fragmentation model result.
properties_contributions (pd.DataFrame) – Contribution parameters of each group for each property of the model.
properties_biases (pd.DataFrame) – Biases parameters of each property of the model.

molecule

RDKit molecule object.

Type:: Chem.rdchem.Mol

primary

Primary fragmentation model result.

Type:: AGaniPSTFragmentationResult

secondary

Secondary fragmentation model result.

Type:: AGaniPSTFragmentationResult

tertiary

Tertiary fragmentation model result.

Type:: AGaniPSTFragmentationResult

ml_vector

Vector of groups occurrences to evaluate ML model.

Type:: np.ndarray

molecular_weight

Molecular weight [g/mol].

Type:: pint.Quantity

critical_temperature

Critical temperature [K] GC-Simple method.

Type:: pint.Quantity

critical_pressure

Critical pressure [bar] GC-Simple method.

Type:: pint.Quantity

critical_volume

Critical volume [cm³/mol] GC-Simple method.

Type:: pint.Quantity

acentric_factor

Acentric factor [-] GC-Simple method.

Type:: pint.Quantity

liquid_molar_volume

Liquid molar volume [L/mol] GC-Simple method.

Type:: pint.Quantity

ig_formation_enthalpy

Ideal gas formation enthalpy [kJ/mol] GC-Simple method.

Type:: pint.Quantity

ig_formation_gibbs

Ideal gas formation Gibbs [kJ/mol] GC-Simple method.

Type:: pint.Quantity

properties_calculation(properties_contributions: DataFrame, properties_biases: DataFrame) → None[source]

Calculate the properties with the fragmentation results.

Properties are calculated with the GC-Simple method.

Parameters:

properties_contributions (pd.DataFrame) – Contribution parameters of each group for each property of the model.
properties_biases (pd.DataFrame) – Biases parameters of each property of the model.