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martin-steinegger committed May 9, 2024
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Expand Up @@ -29,8 +29,8 @@ Foldseek enables fast and sensitive comparisons of large protein structure sets.
- [Cluster](#cluster)
- [Output](#output-cluster)
- [Important Parameters](#important-cluster-parameters)
- [Complexsearch](#complexsearch)
- [Output](#complex-search-output)
- [Complexsearch](#multimersearch)
- [Output](#multimer-search-output)
- [Main Modules](#main-modules)
- [Examples](#examples)

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| --lddt-threshold | Alignment | accept alignments with an alignment LDDT score > thr |


### Complexsearch
The `easy-complexsearch` module is designed for querying one or more protein complex (multi-chain) structures (supported input formats: PDB/mmCIF, flat or gzipped) against a target database of protein complex structures. It reports the similarity metrices between the complexes (e.g., the TMscore).
### Multimersearch
The `easy-multimersearch` module is designed for querying one or more protein complex (multi-chain) structures (supported input formats: PDB/mmCIF, flat or gzipped) against a target database of protein complex structures. It reports the similarity metrices between the complexes (e.g., the TMscore).

#### Using Complexsearch
#### Using Multimersearch
The examples below use files that can be found in the `example` directory, which is part of the Foldseek repo, if you clone it.
If you use the precompiled version of the software, you can download the files directly: [1tim.pdb.gz](https://github.com/steineggerlab/foldseek/raw/master/example/1tim.pdb.gz) and [8tim.pdb.gz](https://github.com/steineggerlab/foldseek/raw/master/example/8tim.pdb.gz).

For a pairwise alignment of complexes using `easy-complexsearch`, run the following command:
For a pairwise alignment of complexes using `easy-multimersearch`, run the following command:
```
foldseek easy-complexsearch example/1tim.pdb.gz example/8tim.pdb.gz result tmpFolder
foldseek easy-multimersearch example/1tim.pdb.gz example/8tim.pdb.gz result tmpFolder
```
Foldseek `easy-complexsearch` can also be used for searching one or more query complexes against a target database:
Foldseek `easy-multimersearch` can also be used for searching one or more query complexes against a target database:
```
foldseek databases PDB pdb tmp
foldseek easy-complexsearch example/1tim.pdb.gz pdb result tmpFolder
foldseek easy-multimersearch example/1tim.pdb.gz pdb result tmpFolder
```

#### Complex Search Output
#### Multimer Search Output
##### Tab-separated-complex
By default, `easy-complexsearch` reports the output alignment in a tab-separated file.
By default, `easy-multimersearch` reports the output alignment in a tab-separated file.
The default output fields are: `query,target,fident,alnlen,mismatch,gapopen,qstart,qend,tstart,tend,evalue,bits,complexassignid` but they can be customized with the `--format-output` option e.g., `--format-output "query,target,complexqtmscore,complexttmscore,complexassignid"` alters the output to show specific scores and identifiers.

| Code | Description |
Expand All @@ -263,7 +263,7 @@ The default output fields are: `query,target,fident,alnlen,mismatch,gapopen,qsta
```

##### Complex Report
`easy-complexsearch` also generates a report (prefixed `_report`), which provides a summary of the inter-complex chain matching, including identifiers, chains, TMscores, rotation matrices, translation vectors, and assignment IDs. The report includes the following fields:
`easy-multimersearch` also generates a report (prefixed `_report`), which provides a summary of the inter-complex chain matching, including identifiers, chains, TMscores, rotation matrices, translation vectors, and assignment IDs. The report includes the following fields:
| Column | Description |
| --- | --- |
| 1 | Identifier of the query complex |
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