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@miguelgondu miguelgondu commented May 5, 2023

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]

@miguelgondu miguelgondu changed the title Adds scores to the example provided in the readme.md [Improvement] Adds scores to the example provided in the readme.md May 5, 2023
@miguelgondu miguelgondu marked this pull request as ready for review May 5, 2023 06:50
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