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bugSomething isn't workingSomething isn't workinggood first issueGood for newcomersGood for newcomers
Description
I apologize that I don't know the setting to make rfd3 fully deterministic; however, I believe this should be fairly reproducible.
Run Command:
rfd3 design out_dir=/path/to/output inputs=/path/to/glob.json dump_trajectories=False prevalidate_inputs=True diffusion_batch_size=1 seed=42
with glob.json:
{
"glob": {
"length": "100-100",
"is_non_loopy":true
}
}
My output json:
{
"diffused_index_map": {},
"metrics": {
"max_ca_deviation": 0.08025217056274414,
"n_chainbreaks": 0,
"n_clashing.interresidue_clashes_w_sidechain": 0,
"n_clashing.interresidue_clashes_w_backbone": 0,
"non_loop_fraction": 0.87,
"loop_fraction": 0.13,
"helix_fraction": 0.87,
"sheet_fraction": 0.0,
"num_ss_elements": 4,
"radius_of_gyration": 13.636231638805786,
"alanine_content": 0.14,
"glycine_content": 0.01,
"num_residues": 100,
"diffused_com": [
1.206663727760315,
0.28238099813461304,
-2.9324238300323486
]
},
"specification": {
"length": "100-100",
"extra": {
"example": "glob",
"task_name": "glob_glob",
"sampled_contig": "100",
"num_tokens_in": 100,
"num_residues_in": 100,
"num_chains": 1,
"num_atoms": 500,
"num_residues": 101,
"example_id": "glob_glob_0"
},
"is_non_loopy": true
},
"ckpt_path": "/home/tristin/downloads/large_language_models/foundry/rfd3_latest.ckpt",
"seed": 42
}
Now the output structure (after gunzip) seems to vary very slightly, but I'm pretty consistently duplicates in id 19:
...
ATOM C CB . ASP A 0 4 . 4 ASP A CB 19 3.6175138405647456e-12 1.0 ? False -10.776768 -2.932267 4.327731 1
ATOM C CG . ASP A 0 4 . 4 ASP A CG 19 3.6175138405647456e-12 1.0 ? False -11.970276 -2.7417085 5.2360744 1
ATOM O OD1 . ASP A 0 4 . 4 ASP A OD1 19 3.6175138405647456e-12 1.0 ? False -12.903551 -2.0365722 4.8578053 1
ATOM O OD2 . ASP A 0 4 . 4 ASP A OD2 19 3.6175138405647456e-12 1.0 ? False -11.906276 -3.3094902 6.332546 1
...
While pymol isn't bothered by this cif2pdb doesn't seem to like it -- I guess it's not proper cif format. I can renumber easily enough, but I figured I should note the issue in case you think it's something rfd3 should be doing.
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