Models

Fragmentation models implementations.

All models can be imported directly with:

from ugropy import joback, psrk, unifac, abdulelah_gani

You can check the group list and their SMARTS representation with:

joback.subgroups psrk.subgroups unifac.subgroups

Obtain the contribution of each group to the properties with:

joback.get_groups("n-hexane").subgroups
unifac.get_groups("toluene").subgroups
psrk.get_groups("CCO", "smiles").subgroups
abdulelah_gani.get_groups("CCO", "smiles").primary.subgroups
abdulelah_gani.get_groups("CCO", "smiles").secondary.subgroups
abdulelah_gani.get_groups("CCO", "smiles").tertiary.subgroups

psrk

Predictive Soave-Redlich-Kwong FragmentationModel [1, 2, 3]

Type:

GibbsModel

unifac

Classic LV-UNIFAC FragmentationModel [1, 4, 5, 6, 7, 8, 9]

Type:

GibbsModel

joback

Joback FragmentationModel [10, 11]

Type:

JobackModel

abdulelah_gani_p

Abdulelah-Gani Primary Structures FragmentationModel [12]

Type:

AbdulelahGaniPSTModel

abdulelah_gani_s

Abdulelah-Gani Secondary Structures FragmentationModel [12]

Type:

AbdulelahGaniPSTModel

abdulelah_gani_t

Abdulelah-Gani Tertiary Structures FragmentationModel [12]

Type:

AbdulelahGaniPSTModel

abdulelah_gani

Abdulelah-Gani properties estimation model [12]

Type:

AbdulelahGaniModel

• Abdulelah-Gani Model
• Abdulelah-Gani Primary Model
• Abdulelah-Gani Secondary Model
• Abdulelah-Gani Tertiary Model
• Joback
• PSRK
• UNIFAC