diff --git a/README.md b/README.md index e8975e0..c21ad38 100644 --- a/README.md +++ b/README.md @@ -29,7 +29,7 @@ from molskill.scorer import MolSkillScorer smiles_strs = ["CCO", "O=C(Oc1ccccc1C(=O)O)C"] scorer = MolSkillScorer() -scores = scorer.score(smiles_strs) +scores = scorer.score(smiles_strs) # [ 19.531034 -11.309371] ``` We provide and use by default a pre-trained model on all the data that was collected during the original study. If a user wants to train custom models, please check the `train.py` script also included under this repository.