[Improvement] Adds scores to the example provided in the readme.md

microsoft / molskill

Extracting medicinal chemistry intuition via preference machine learning

MIT License

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[Improvement] Adds scores to the example provided in the readme.md #13

Open miguelgondu opened 1 year ago

miguelgondu commented 1 year ago

To give the user some peace of mind after running the example provided under ## Usage, we could include the scores the user is expected to see.

In other words, we change the provided example to:

from molskill.scorer import MolSkillScorer

smiles_strs = ["CCO", "O=C(Oc1ccccc1C(=O)O)C"] 

scorer = MolSkillScorer()
scores = scorer.score(smiles_strs)  # [ 19.531034 -11.309371]