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alphafold

Protein structure prediction inference pipeline from AlphaFold v2, including Multimer

Stars
14.9k
License
Apache-2.0
Last commit
Apr 2026
Last release
Apr 2023
Language
Python

Missed the latest GitHub check; these facts may be older.

Overview

Runs the AlphaFold v2 inference pipeline: takes FASTA sequences, searches genetic databases for MSAs and templates, and predicts 3D structures with monomer, pTM and Multimer model presets. It is driven by a Docker wrapper (run_docker.py) and requires a Linux machine with an NVIDIA GPU. Code is Apache-2.0; the model parameters are CC BY 4.0.

Who it is for: Structural biologists running protein structure prediction on own GPUs

Strengths

  • Presets for monomer, CASP14 ensemble, pTM and AlphaFold-Multimer complexes
  • Reduced_dbs preset runs with 8 CPU cores, 8 GB RAM and 600 GB disk
  • Download scripts fetch databases and parameters; MSAs can be reused via --use_precomputed_msas
  • README publishes A100 runtimes by residue count, from 4.9 s at 100 to 18,824 s at 5,000

Weaknesses

  • Full databases need about 556 GB download and 2.62 TB unpacked
  • Linux only; requires a modern NVIDIA GPU and the NVIDIA Container Toolkit
  • Last release was 2023-04-05; Multimer described as work in progress
  • Model parameters are CC BY 4.0, separate from the Apache-2.0 code

What it needs

  • RAM ≥ 8 GB
  • GPU required
  • Needs Docker, NVIDIA Container Toolkit, aria2c, rsync, BFD, MGnify, PDB70, PDB mmCIF, UniRef30, UniRef90, UniProt
  • Models: AlphaFold v2 monomer, monomer_casp14, monomer_ptm, AlphaFold-Multimer

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