Opened 17 months ago

#15293 assigned enhancement

Allow writing AlphaFold 3 input specification json file

Reported by: Tom Goddard Owned by: Tom Goddard
Priority: moderate Milestone:
Component: Structure Prediction Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

AlphaFold 3 can take a JSON input file specifing all the molecules and sequences and modifications and seed values. It might be useful if ChimeraX could output this file corresponding to an already open PDB model. This would allow using AlphaFold 3 to complete unresolved parts of the experimental model and to see if AlphaFold 3 predicts alternate binding of ligands for example.

If the open PDB model contains entities that cannot be predicted (e.g. most ligands using limited Google AlphaFold server, waters, ...) then it should warn that those have not been included.

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