Estimate thermodynamic properties of aqueous organic compounds

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  • License: MIT License (MIT)
  • Author: Grayson Boyer
  • Requires: Python >=3.10
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Project description

AqOrg

Estimate the thermodynamic properties and HKF parameters of aqueous organic molecules using second order group additivity methods. This Jupyter notebook demo introduces the underlying concepts.

Installation

Install AqOrg with pip:

$ pip install aqorg

Usage

See this Jupyter notebook demo for examples.

Project details

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Avatar for gmboyer from gravatar.com gmboyer

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  • License: MIT License (MIT)
  • Author: Grayson Boyer
  • Requires: Python >=3.10
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