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ClapeyronThermo / Clapeyron.jl

Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
https://clapeyronthermo.github.io/Clapeyron.jl/
MIT License
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Any plan to add SAFT fitting/regression function into package? #184

Closed funkvps closed 1 year ago

funkvps commented 1 year ago

Just as a discuss, Currently there lacks fitting/regression of SAFT params in opensource.

Is there a plan to add this, fitting/regression both the group parameter and also the association parameter.

BTW: this may also need implement the breakup method based on SMILES or other means to suggest the groups for a component.

longemen3000 commented 1 year ago

We currently ship with an estimation framework: https://github.com/ClapeyronThermo/Clapeyron.jl/blob/master/examples/parameter_estimation.ipynb . Glad to hear about ideas or improvements to that framework.

BTW: this may also need implement the breakup method based on SMILES or other means to suggest the groups for a component

We have a private repository that does that with rdkit (in beta for now).