From 1fb5280caa9c58a233830785303ca7f95d739316 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Wollschl=C3=A4ger?= Date: Fri, 14 Jun 2024 20:49:53 +0200 Subject: [PATCH] Update README --- cosmonaut/README | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/cosmonaut/README b/cosmonaut/README index 66eccc6..645d2eb 100644 --- a/cosmonaut/README +++ b/cosmonaut/README @@ -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). \ No newline at end of file +trained in this fashion).