ugropy 1.0.1

ugropy is a Python library to obtain the UNIFAC's subgroups from both the name or the SMILES representation of a molecule. If the name is given, the library uses the PubChemPy library to obtain the SMILES representation from PubChem. In both cases, ugropy uses the RDKit library to search the functional groups in the molecule.

ugropy is in an early development stage, leaving issues of examples of molecules that ugropy fails solving the UNIFAC's groups is very helpful.

Try ugropy now

You can try ugropy from it's Binder. Open the binder.ipynb file to explore the basic features.

Models supported v1.0.1

• Classic liquid-vapor UNIFAC
• Predictive Soave-Redlich-Kwong (PSRK)
• Joback

Writers

• Clapeyron.jl

Example of use

You can check the full tutorial here.

Get UNIFAC groups from the molecule's name:

from ugropy import Groups


hexane = Groups("hexane")

print(hexane.unifac_groups)
print(hexane.psrk_groups)
print(hexane.joback.groups)

{'CH3': 2, 'CH2': 4}
{'CH3': 2, 'CH2': 4}
{'-CH3': 2, '-CH2-': 4}

Get UNIFAC groups from molecule's SMILES:

propanol = Groups("CCCO", "smiles")

print(propanol.unifac_groups)
print(propanol.psrk_groups)
print(propanol.joback.groups)

{'CH3': 1, 'CH2': 2, 'OH': 1}
{'CH3': 1, 'CH2': 2, 'OH': 1}
{'-CH3': 1, '-CH2-': 2, '-OH (alcohol)': 1}

Estimate properties with the Joback model!

limonene = Groups("limonene")

print(limonene.joback.groups)
print(f"{limonene.joback.critical_temperature} K")
print(f"{limonene.joback.vapor_pressure(176 + 273.15)} bar")

{'-CH3': 2, '=CH2': 1, '=C<': 1, 'ring-CH2-': 3, 'ring>CH-': 1, 'ring=CH-': 1, 'ring=C<': 1}
657.4486692170663 K
1.0254019428522743 bar

Write down the Clapeyron.jl .csv input files.

from ugropy import writers

names = ["limonene", "adrenaline", "Trinitrotoluene"]

grps = [Groups(n) for n in names]

# Write the csv files into a database directory
writers.to_clapeyron(
    molecules_names=names,
    unifac_groups=[g.unifac_groups for g in grps],
    psrk_groups=[g.psrk_groups for g in grps],
    joback_objects=[g.joback for g in grps],
    path="./database"
)

Installation

pip install ugropy

Refereces

[1] http://www.ddbst.com/published-parameters-unifac.html

[2] Joback, K. G., & Reid, R. C. (1987). ESTIMATION OF PURE-COMPONENT PROPERTIES FROM GROUP-CONTRIBUTIONS. Chemical Engineering Communications, 57(1–6), 233–243. https://doi.org/10.1080/00986448708960487

[3] Joback, K. G. (1989). Designing molecules possessing desired physical property values [Thesis (Ph. D.), Massachusetts Institute of Technology]. https://dspace.mit.edu/handle/1721.1/14191