v3.0.0

What's Changed

• 27 get rid of problematic structures by @SalvadorBrandolin in #28
• Better not found on PubChem error by @SalvadorBrandolin in #31
• 22 implement abdulelah gani by @SalvadorBrandolin in #32
• Travel to 3.0.0 by @SalvadorBrandolin in #33

Problematic structures definition for each model are not longer needed. A big algorithm overhaul performed to achieve that.

News

New model available! Abdulelah-Gani property estimator: https://github.com/PEESEgroup/Pure-Component-Property-Estimation

Now properties estimated by properties estimators have units provided by the library Pint

Breaking changes

The function get_groups not longer exist. Each model is imported individually and get_groups is a method:

from ugropy import unifac, psrk, joback, abdulelah_gani

unifac_groups = unifac.get_groups("hexane")
psrk_groups = unifac.get_groups("hexane", search_multiple_solutions=True)

print(unifac_groups.subgroups)
print(psrk_groups.subgroups)

Gibbs excess models estimates de $R$ and $Q$ values of molecules:

print(unifac_groups.r, unifac_groups.q)

The Joback and Abdulelah-Gani models have all estimated properties on the output object:

joback_groups = joback.get_groups("hexane")

print(joback_groups.critical_temperature)

Check the tutorial for more information of all the new features of ugropy

Full Changelog: v2.0.7...v3.0.0