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chaidiscovery / chai-lab

Chai-1, SOTA model for biomolecular structure prediction
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How can I get pLDDT scores #117

Open binbinbinv opened 1 month ago

binbinbinv commented 1 month ago

I have tried to extract the scores from the scores.model_idx_0.npz in the outputs files, but I find there is no pLDDT option in the scores:

scores = np.load("scores.model_idx_0.npz") print(scores.files)

I get: ['aggregate_score', 'ptm', 'iptm', 'per_chain_ptm', 'per_chain_pair_iptm', 'has_inter_chain_clashes', 'chain_intra_clashes', 'chain_chain_inter_clashes']

I will really appreciate it if you can solve my issue. Thanks a lot!

arogozhnikov commented 3 weeks ago

pLDDT not exported right now, hopefully we will be able to integrate that into CIFs, see #52 for context.

binbinbinv commented 3 weeks ago

pLDDT not exported right now, hopefully we will be able to integrate that into CIFs, see #52 for context.

Hello, I have another question. Is there an evaluation metric that can assess the accuracy of complex generation involving multiple proteins and small molecules, particularly for representing the precision of small molecule docking?