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438093e
feat: pass MMseqs2 db_load_mode through to search and result2msa
DimaMolod Sep 11, 2026
82c4e87
feat: recover MSA insertions with a two-pass result2msa format
DimaMolod Sep 11, 2026
328aad9
feat: build AlphaFold 2 features from local MMseqs2 MSA bundles
DimaMolod Sep 11, 2026
a6d0716
test: assemble local AlphaFold 2 chains as a homomer, unpaired, and c…
DimaMolod Sep 11, 2026
5933582
docs: local MMseqs2 features now serve AlphaFold 2 as well
DimaMolod Sep 11, 2026
223e9b1
test: edge cases for local MMseqs2 AlphaFold 2 features, end to end
DimaMolod Sep 11, 2026
61d124c
feat: compare AlphaFold 2 feature pickles from two MSA backends
DimaMolod Sep 11, 2026
12abb97
fix: keep iterative search out of nucleotide MMseqs2 searches
DimaMolod Sep 11, 2026
b1a2f87
fix: delete an MSA bundle AlphaFold 2 cannot slice, so it is rebuilt
DimaMolod Sep 11, 2026
71eef1c
docs: the feature glossary covers AlphaFold 2 artifacts too
DimaMolod Sep 11, 2026
ae838f9
docs: local MMseqs2 AlphaFold 2 features, measured against native
DimaMolod Sep 11, 2026
48019a4
test: compare local MMseqs2 AlphaFold 2 features with the remote Cola…
DimaMolod Sep 11, 2026
94f5144
test: give the remote-vs-local check the shard limits the search requ…
DimaMolod Sep 11, 2026
881642c
test: run the remote-vs-local steps with this interpreter's tools fir…
DimaMolod Sep 11, 2026
6c53a24
fix: validate AF2 template cache identities and restore CI
DimaMolod Sep 14, 2026
bedcaf6
release: prepare 2.9.0 and sync the workflow guide
DimaMolod Sep 14, 2026
dd8793e
docs: sync the configuration guide with the first-run layout
DimaMolod Sep 14, 2026
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16 changes: 9 additions & 7 deletions CONTEXT.md
Original file line number Diff line number Diff line change
Expand Up @@ -13,22 +13,24 @@
- **Fold preparation**: building the object to model for one prediction job and its
output directory, including AlphaPulldown-style naming and feature-metadata copying.
Shared by the single-fold command and the resident batch so the two cannot diverge.
- **Feature request**: one named sequence, of a stated molecule type, requiring an AlphaFold 3 feature artifact.
- **Feature request**: one named sequence, of a stated molecule type, requiring a feature artifact.
- **Molecule type**: whether a feature request is a protein or an RNA chain. It decides
which databases are searched, whether a paired MSA exists at all, and which AlphaFold 3
chain the finalized artifact carries. DNA has no MSA and is not handled by this path.
chain the finalized artifact carries. RNA is AlphaFold 3 only, and DNA has no MSA and
is not handled by this path.
- **Feature batch**: an ordered collection of feature requests handled as one operation.
- **MSA batch**: the GPU stage that searches MMseqs2 and durably publishes one reusable MSA bundle per feature request.
- **Feature finalization**: the CPU stage that reads an MSA bundle, performs native AF3 template search, and publishes the standard AF3 feature artifact.
- **MSA bundle**: an atomic intermediate JSON containing one sequence, merged unpaired A3M, paired A3M, and complete MMseqs/database provenance.
- **Feature finalization**: the CPU stage that reads an MSA bundle, performs the backend's native template search (AF3's, or AF2's hmmsearch/hhsearch), and publishes that backend's standard feature artifact.
- **MSA bundle**: an atomic intermediate JSON containing one sequence, merged unpaired A3M, paired A3M, how many unpaired rows each database contributed, and complete MMseqs/database provenance. Its A3Ms carry both full database headers and insertions.
- **Two-pass format**: formatting one MMseqs2 search result twice and joining the passes row by row, because the format with full headers drops insertions and the format with insertions drops the headers.
- **Database identifier**: the caller-supplied immutable identity of one MMseqs2 database build; cache validity depends on it, not only its filesystem path.
- **Feature artifact**: the standard AlphaFold 3 JSON (optionally LZMA-compressed) produced for one feature request.
- **Feature artifact**: the standard features one backend consumes for one feature request: an AlphaFold 3 JSON, or an AlphaFold 2 MonomericObject pickle (either optionally LZMA-compressed).
- **MSA cache hit**: an existing MSA bundle whose sequence, MMseqs2 executable version, search settings, and database identifiers match the request.
- **Feature cache hit**: an existing feature artifact whose MSA provenance, maximum template date, PDB seqres identity, and mmCIF identity match the request.
- **Feature cache hit**: an existing feature artifact whose MSA provenance, maximum template date, PDB seqres identity, and mmCIF identity match the request (for AlphaFold 2, also the template searcher).
- **Recoverable failure**: a failure isolated to one sequence; remaining requests continue and the batch reports a nonzero summary after writing successful artifacts.
- **Database role**: whether a configured MMseqs2 database supplies unpaired hits
(uniref90, mgnify, small_bfd, merged into one MSA) or paired hits (uniprot, whose
UniProt taxon headers let AlphaFold 3 pair chains by species). Roles are named, not
UniProt taxon headers let AlphaFold pair chains by species). Roles are named, not
inferred from a position in the configured list.
- **RNA database set**: the three nucleotide databases AlphaFold 3 merges into one
unpaired RNA MSA (rfam, rnacentral, nt_rna). All unpaired - AlphaFold 3 never pairs
Expand Down
247 changes: 143 additions & 104 deletions README.md

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2 changes: 1 addition & 1 deletion alphapulldown/__init__.py
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@@ -1 +1 @@
__version__ = "2.8.0"
__version__ = "2.9.0"
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