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ipqa-research / ugropy

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A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integrate them into inputs for thermodynamic libraries. UNIFAC, PSRK, and Joback models are implemented.

python engineering groups functional pure molecule chemical properties thermodynamics chemical-engineering compound contribution group gibbs fragmentation excess unifac grupal joback
  • Updated Dec 20, 2024
  • Python

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