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AlgoMole / MolCRAFT

Implementation for ICML 2024 paper "MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space"
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vinascore nan #9

Closed explorer1212 closed 1 month ago

explorer1212 commented 1 month ago

when I run the testing method using this command "python train_bfn.py --test_only --no_wandb --ckpt_path ./checkpoints/last.ckpt", the vina score has always benn "nan", how can I solve this problem image

explorer1212 commented 1 month ago

I found that the test_set is not exist, how can I solve this problem image

explorer1212 commented 1 month ago

oh I found the problem.

qky18 commented 1 month ago

oh I found the problem.

Hi, the nan values will be reported if Vina detects some error such as misaligned ligand with the pocket, or files missing. Did the nan score still persist?

explorer1212 commented 1 month ago

oh I found the problem.

Hi, the nan values will be reported if Vina detects some error such as misaligned ligand with the pocket, or files missing. Did the nan score still persist?

Thanks for your reply, I have found the solution, this is due to the missing test set, sorry to bother you, I did not find a way to close this issue.