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Update README
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jmwoll authored Jun 14, 2024
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Expand Up @@ -2,7 +2,7 @@ Provides COSMO-RS based featurization for ML models.

Contains all the functionality needed to run COSMO/COSMO-RS calculations.
Uses the conformer pipeline from https://github.com/TUHH-TVT/openCOSMO-RS_conformer_pipeline
and then runs COSMO + COSMO-RS publications to automatically create
COSMO-RS based QM descriptors that get be readily fed into ML models
and then runs COSMO + COSMO-RS calculations to get
COSMO-RS based QM descriptors that can be readily fed into ML models
(see e.g. `scripts/train_and_eval_model.py` for a solubility ML model
trained in this fashion).
trained in this fashion).

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