Estimate thermodynamic properties of aqueous organic compounds
Project description
AqOrg
Estimate the thermodynamic properties and HKF parameters of aqueous organic molecules using second order group additivity methods.
Features
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Requirements
This package must be installed into an environment with RDKit. See these instructions for installing RDKit.
Installation
Activate the environment containing RDKit. Then install AqOrg with pip:
$ pip install AqOrg
Usage
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