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pure

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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, Joback, and Abdulelah-Gani models are implemented.

  • Updated Jul 2, 2025
  • Python

This repository contains a collection of Python scripts designed to facilitate the integration of Research Organization Registry (ROR) IDs with a Pure instance. These scripts are useful for extracting data from a Pure instance, querying the ROR API for matching organizations, and updating the external organizations in Pure instance with ROR IDs.

  • Updated May 6, 2025
  • Python

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