Tutorial does not include `output_dir` argument.

MorganCThomas / MolScore

An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design

MIT License

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Tutorial does not include `output_dir` argument. #44

Closed AustinT closed 5 months ago

AustinT commented 5 months ago

Hey @MorganCThomas , I have been trying to use MolScore to run the PMO benchmark and noticed a small issue: in the tutorial here you don't include the output_dir argument when constructing a MolScoreBenchmark. Maybe the tutorial needs updating?

Overall though this repo is super useful: thanks for creating it! It is really a shame that the original PMO benchmark does not include a way to run it properly. MolScore therefore fills a very important gap 😄

MorganCThomas commented 5 months ago

Hey Austin, thanks for pointing this out! I will update it and add it in my next update.

MorganCThomas commented 5 months ago

P.S. @AustinT see the known bug in the PMO benchmark #45 will fix it soon but can be easily amended manually for now

AustinT commented 5 months ago

P.S. @AustinT see the known bug in the PMO benchmark #45 will fix it soon but can be easily amended manually for now

Thanks for pointing this out @MorganCThomas, I'll make the change now!

MorganCThomas commented 5 months ago

Fixed in #46