comparason with askcos server

[tliyan127]

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]

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]

Oh, got it. Thanks