fastsolv solid solubility predictor

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  • License: MIT
  • Author: Jackson Burns
  • Requires: Python >=3.8
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fastsolv

This directory contains the fastsolv python package which allows using the trained fastsolv model for solid solubility prediction.

Run pip install fastsolv to install it. Trained model checkpoints will be auto-magically downloaded on your first run of fastsolv.

fastsolv is accessible via the command line and as a python module.

  • command line: run fastsolv --help for usage instructions
  • python module: import the fastsolv predictor with from fastsolv import fastsolv - predictions can then be made by passing a pandas.DataFrame with the columns for solute_smiles, solvent_smiles, and temperature.

To manually load fastsolv models and make predictions using torch on your own, adapt the code in fastsolv._module.

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  • License: MIT
  • Author: Jackson Burns
  • Requires: Python >=3.8
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