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1bb4419
Point alphafold3 submodule to KosinskiLab gapped-chain branch
DimaMolod Mar 25, 2026
44e2318
Implement gapped discontinuous chains for AF3
DimaMolod Mar 25, 2026
8494c8e
Update AF3 backend for Tokamax attention API
DimaMolod Mar 25, 2026
544fae3
Point AF3 gap branch to pre-Tokamax submodule
DimaMolod Mar 25, 2026
3101e0a
Preserve AF3 residue IDs when promoting MSAs
DimaMolod Mar 25, 2026
ebdcd41
Handle duplicate AF3 residue IDs during inference
DimaMolod Mar 25, 2026
6060b8f
Fix AF3 duplicate-residue regression test
DimaMolod Mar 25, 2026
75905db
Read AF3 residue numbers directly from mmCIF
DimaMolod Mar 25, 2026
6c93316
Parse AF3 chain sequences directly from mmCIF
DimaMolod Mar 25, 2026
f019d74
Write ChimeraX-safe AF3 outputs
DimaMolod Mar 25, 2026
5671285
Use insertion codes for duplicate AF3 residue ids
DimaMolod Mar 25, 2026
24bb34c
Fix AF3 viewer annotation tables for duplicate residues
DimaMolod Mar 25, 2026
c655e0e
Fix AF3 viewer numbering and output names
DimaMolod Mar 25, 2026
dd242ad
Add AF3 test for copied out-of-order gapped chains
DimaMolod Mar 25, 2026
303299c
Fix AF3 copied gapped-chain test input syntax
DimaMolod Mar 25, 2026
7b8f021
Fix AF3 homomer gapped-chain JSON expectation
DimaMolod Mar 25, 2026
ffaaadc
Add AF3 inference test for copied gapped chains
DimaMolod Mar 25, 2026
d216199
Point alphafold3 submodule to public main
DimaMolod Mar 25, 2026
b7d2abf
Fix AF3 naming and ligand JSON handling
DimaMolod Mar 25, 2026
62d18e7
Skip invalid AF3 JSON templates
DimaMolod Mar 25, 2026
8060f90
Normalize AF3 overlapping chopped MSA inputs
DimaMolod Mar 25, 2026
7efaa39
Repoint alphafold3 to pre-Tokamax main
DimaMolod Mar 25, 2026
d5565b7
Preserve canonical AF3 polymer input sequences
DimaMolod Mar 25, 2026
4f27361
Fix AF3 PTM sequence serialization and expectations
DimaMolod Mar 25, 2026
beb3002
Fix AF3 chopped-input residue ID expectations
DimaMolod Mar 25, 2026
89482df
Gate AF3 runtime benchmark behind env var
DimaMolod Mar 25, 2026
962bd96
Add Slurm wrapper for AF3 functional tests
DimaMolod Mar 26, 2026
d205f41
Add Slurm wrapper for AF2 functional tests
DimaMolod Mar 26, 2026
1414289
Skip GPU functional suites on CI without override
DimaMolod Mar 26, 2026
916d2dd
Fallback to module introspection in Slurm test wrappers
DimaMolod Mar 26, 2026
173ae3a
Ignore test_logs from slurm
DimaMolod Mar 26, 2026
d05473c
Isolate GPU functional test wrapper runs
DimaMolod Mar 26, 2026
ddf8179
Guard shared-root GPU wrapper runs
DimaMolod Mar 26, 2026
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1 change: 1 addition & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -9,3 +9,4 @@ test/test_data/predictions/af*
build/
*.egg-info/
tmp/
test_logs/
2 changes: 1 addition & 1 deletion .gitmodules
Original file line number Diff line number Diff line change
Expand Up @@ -16,5 +16,5 @@
branch = main
[submodule "alphafold3"]
path = alphafold3
url = https://github.com/google-deepmind/alphafold3.git
url = https://github.com/KosinskiLab/alphafold3.git
branch = main
7 changes: 4 additions & 3 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -66,9 +66,10 @@ The same copy/range syntax also works with AlphaFold 3 JSON features. Examples:

When a workflow or wrapper maps a logical token such as `Q8I2G6:1-100:150-200`
to `Q8I2G6_af3_input.json:1-100:150-200`, AlphaPulldown preserves the region
selection and expands the AF3 JSON feature input into separate cropped chain(s).
For the AlphaFold 3 backend, discontinuous regions are modeled as separate
chains, so they are not connected by a peptide bond.
selection and keeps the AF3 JSON feature input as one discontinuous polymer
chain with preserved residue-number gaps. For the AlphaFold 3 backend this
means chopped regions stay intra-chain, so template contacts between retained
fragments are not masked as inter-chain interactions.
For workflow deployments, make sure the execution environment also carries
`alphapulldown-input-parser>=0.4.0`.

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