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--- |
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license: gpl-3.0 |
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--- |
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# Thermopred |
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This repository contains the official data, algorithms, and ML models present in the paper "`AI-Enhanced Quantum Chemistry Dataset for Thermochemical Properties of API-Like Compounds and Their Degradants`". |
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## How to use |
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Download the repository manually or via git: |
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```shell |
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$ git clone https://github.com/jeffrichardchemistry/thermopred |
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``` |
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Enter the `thermopred` directory and run the following command to install the python package: |
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```shell |
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$ cd thermopred |
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$ python3 setup.py install |
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``` |
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Once this is done, it is now possible to use the package by simply importing the modules. Import the modules as described below and pass a smiles for prediction. |
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```python |
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from Thermopred.Enthalpie import EnthalpieEnergy |
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from Thermopred.GibbsEnergy import GibbsFreeEnergy |
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smiles='CN1C=CN(CCCN(c2cc(Cl)ccc2O)c2ccccc2S)CC1' |
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ee = EnthalpieEnergy() |
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result_enthalpie = ee.predict(smiles) |
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gfe = GibbsFreeEnergy() |
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gfe.predict(smiles=smiles) |
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``` |
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