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.
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Updated
Oct 3, 2024 - Python
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.
tools to perform group contribution (GC) identification, given the SMILES of a compound
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