Skip to content

Partial diffusion returning the input molecule without modifications #247

@sarangundy

Description

@sarangundy

I am trying to run RFD3 from the docker image on runpods. My input is a pdb of a receptor with a peptide ligand. I want to do partial diffusion, with some parts of the peptide fixed and others diffused in, while keeping the receptor conformation fixed. My json file is as follows:

{
"receptor_binder": {
"dialect": 2,
"infer_ori_strategy": "hotspots",
"input": "/workspace/receptor_clean.pdb",
"contig": "B1-368,3,/0,A1,2,A4-6,1,A8-9,1,A11,10,A22,2,A25-26,6",
"select_hotspots": {
"B256": "OE1",
"B102": "CD1",
"B254": "NH1"
},
"partial_T": 2
}
}
Inference appears to run, but the output models are all identical to the starting pdb file.

Metadata

Metadata

Assignees

No one assigned

    Labels

    questionFurther information is requested

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions