ugropy
A Python library designed to swiftly and effortlessly obtain the UNIFAC groups from molecules by their names and subsequently integrate them into inputs for thermodynamic libraries.
MIT License
What's Changed
- Changes in
ugropyAPI. get_model_groups no longer exist. All model uses the get_groups function (see tutorial) - New writer! Now
ugropycan write the group dictionaries for Caleb Bell's Thermo library. - New feature ".draw()": Now the fragmentation models results return a Fragmentation object that allows the user to represent the fragmentation result graphically (see tutorial)
- Changes in the algorithm:
ugropychecks if the solution can be fitted in the molecule's atoms before throwing the solution for molecules with composed structures.
Full Changelog: https://github.com/ipqa-research/ugropy/compare/v1.0.0...v2.0.0
ugropy
- v1.0.0
Published by SalvadorBrandolin 10 months ago
Models supported v1.0.0
- Classic liquid-vapor UNIFAC
- Predictive Soave-Redlich-Kwong (PSRK)
- Joback
Writers
- Clapeyron.jl
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Top 38.37% on Pypi.org
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