Code for Metrics Calculation

Saoge123 / PocketFlow

an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets

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Code for Metrics Calculation #7

Closed lfs119 closed 4 months ago

lfs119 commented 4 months ago

hi, Thank you so much for publishing the code and it's a pretty work. I'm a relative newcomer and could not find the instruction to calculate metrics (including SAscores etc.). Could you offer some information?

Saoge123 commented 4 months ago

hi，you can use rdkit to compute those metrics. SA score is also in: https://github.com/rdkit/rdkit/tree/master/Contrib/SA_Score

lfs119 commented 4 months ago

ok, Thanks!