Groups

Groups class module.

class Groups(identifier: str, 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, normal_boiling_temperature: float = None)[source]

Bases: object

Groups class.

Stores the solved FragmentationModels results of a molecule. This class was implemented on an early version of the ugropy library. Is not really meant to be used, instead is recommended to use directly the corresponding FragmentationModel independently since it provides more flexibility and control over the results. The class is kept since in most cases is very comfortable to have all the results in a single object.

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.

  • normal_boiling_temperature (float, optional) – If provided, will be used to estimate critical temperature, acentric factor, and vapor pressure instead of the estimated normal boiling point in the Joback group contribution model, by default None.

identifier

Identifier of a molecule. Example: ‘hexane’ or ‘CCCCCC’.

Type:

str

identifier_type

Use ‘name’ to search a molecule by name or ‘smiles’ to provide the molecule SMILES representation, by default “name”.

Type:

str, optional

mol_object

RDKit Mol object.

Type:

rdkit.Chem.rdchem.Mol

molecular_weight

Molecule’s molecular weight from rdkit.Chem.Descriptors.MolWt [g/mol].

Type:

float

unifac

Classic LV-UNIFAC subgroups.

Type:

Union[GibbsFragmentationResult, List[GibbsFragmentationResult]]

psrk

Predictive Soave-Redlich-Kwong subgroups.

Type:

Union[GibbsFragmentationResult, List[GibbsFragmentationResult]]

joback

JobackFragmentationResult object that contains the Joback subgroups and the estimated properties of the molecule.

Type:

Union[JobackFragmentationResult, List[JobackFragmentationResult]]

agani

AGaniFragmentationResult object that contains the Abdulelah-Gani subgroups and the estimated properties of the molecule.

Type:

Union[AGaniFragmentationResult, List[AGaniFragmentationResult]]