chaidiscovery / chai-lab

Chai-1, SOTA model for biomolecular structure prediction
https://www.chaidiscovery.com
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Query about adding pocket and contact constraints in chi-1 #65

Closed tianflame closed 1 month ago

tianflame commented 1 month ago

Dear chi-1 Development Team,

I am a researcher who is very interested in chi-1. I recently read the technical report for chi-1 and I'm particularly intrigued by the use of pocket constraints and contact constraints in antigen-antibody complex structure prediction, as shown in Figure 4.

I would like to inquire about how to add these constraints in the input for general protein-protein complex structure prediction. Could you provide a specific example demonstrating how to specify these constraints in the input file?

Your assistance would be greatly appreciated.

arogozhnikov commented 1 month ago

Hi @tianflame

See #27 , we will add more user-friendly interface for contact constraints soon