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connorcoley / scscore

MIT License
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comparason with askcos server #6

Open tliyan127 opened 6 years ago

tliyan127 commented 6 years ago

Hi, I was trying some test for the scscore version i downloaded and used the following code to test the score. The result i get is 2.7, wher as in the online server askcos, it gives 1.16. Is this due to something i am doing wrong with the local download. Thank

Below is the script i use

import utils.SA_Score.sascorer as sascorer import rdkit.Chem as Chem m = Chem.MolFromSmiles('CC(C)(CO)CO') sco = sascorer.calculateScore(m) print(sco)

connorcoley commented 6 years ago

Your code snippet is using the SA_Score, not the SCScore - look at scscore/standalone_model_numpy.py for an example of how to initialize and load the SCScorer model

tliyan127 commented 6 years ago

Oh, got it. Thanks