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README.md

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@@ -9,53 +9,50 @@ It currently supports `AlphaFold2`[^1], `AlphaFold-Multimer`[^2], `AlphaFold3`[^
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Moreover, it accumulates and computes various metrics and contains a `py-shiny` application that allows to track pipeline progress and explore results interactively. Three-dimensional visualization of predicted structures therein is implemented via `Mol* Viewer`[^5].
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> :warning:
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AlphaFold3 has a restrictive license and the model weights have to be requested from Google Deepmind. Usage is subject to their [Terms of Use](https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md).
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AlphaFold3 has a restrictive license and the model weights have to be requested from Google DeepMind. Usage is subject to their [Terms of Use](https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md).
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### Overview
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```mermaid
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flowchart LR
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classDef cpu stroke:#A5B0F2,fill:#A5B0F2
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classDef gpu stroke:#A5F2C1,fill:#A5F2C1
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subgraph Legend
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l2([CPU]):::cpu
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l1([GPU]):::gpu
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end
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l1 ~~~ v1
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l2 ~~~ v1
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subgraph fold2go
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subgraph af2["ALPHAFOLD2"]
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v11([MSA]):::cpu
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v12([INFERENCE]):::gpu
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v13([METRICS]):::cpu
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v11 --> v12 --> v13
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v11 --> v12
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end
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subgraph af3["ALPHAFOLD3"]
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v21([MSA]):::cpu
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v22([INFERENCE]):::gpu
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v23([METRICS]):::cpu
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v21 --> v22 --> v23
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v21 --> v22
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end
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subgraph boltz["BOLTZ-1"]
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v31([MSA]):::cpu
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v32([INFERENCE]):::gpu
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v33([METRICS]):::cpu
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v31 --> v32 --> v33
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v31 --> v32
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end
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end
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v12 --> v4
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v22 --> v4
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v32 --> v4
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v4 --tsv--> v5
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v12 --json,mmcif--> v5
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v22 --json,mmcif--> v5
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v32 --npz,mmcif--> v5
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v1(( ))
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v1 ==fasta==> v11
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v1 ==json==> v21
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v1 ==yaml==> v31
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v4(( ))
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v4([METRICS]):::cpu
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v5([SHINY])
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subgraph Legend
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l2([CPU]):::cpu
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l1([GPU]):::gpu
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end
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l1 ~~~ v1
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l2 ~~~ v1
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v13 --> v4
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v23 --> v4
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v33 --> v4
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v4 --tsv--> v5
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v12 --json,mmcif--> v5
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v22 --json,mmcif--> v5
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v32 --npz, mmcif--> v5
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```
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## Usage
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This pipeline can be launched through a Jupyterhub-based graphical frontend. If you want to try this out, head over to [imb-alphafold](https://gitlab.rlp.net/imbforge/imb-alphafold).
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## References
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[^1]:

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