tools to perform group contribution (GC) identification, given the SMILES of a compound
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Updated
Sep 19, 2024 - Julia
tools to perform group contribution (GC) identification, given the SMILES of a compound
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
Thermodynamic Equations of State, Fortran library with both automatic and anallytical derivation capabilities
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.
Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model code (used within the online model AIOMFAC-web)
UNIFACtor.jl is a thermodynamics package for Julia
UNIFAC described in terms of excess gibbs free energy
Implementation of UNIFAC group contribution method in MATLAB
Graphical interface to FreeFluidsC
Physical properties calculation using EOS and correlations
MATLAB/GNU Octave code to predict the hygroscopicity parameter kappa for organic compounds from functional group composition.
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