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AlphaFold

Colabfold

Prerequisites

Colabfold is an implementation of alphafold that offers more adjustable parameters and in depth MSA control via MMseqs2.

To run colabfold let's first create a colabfold.def singularity container definition file and insert the following:

Bootstrap: docker
From: nvcr.io/nvidia/jax:24.04-py3

%post
    python3 -m pip install tensorflow jax[cuda12]
    python3 -m pip install --no-warn-conflicts 'colabfold[alphafold] @ git+https://github.com/sokrypton/ColabFold'

%environment
    export PATH=${HOME}/.local/bin:$PATH
    unset XLA_FLAGS

%runscript
    conda deactivate >/dev/null 2>&1 || true
    exec /bin/bash -i

Then build and run the container:

$ singularity pull --arch aarch64 jax2404py3.sif docker://nvcr.io/nvidia/jax:24.04-py3
$ singularity build --fakeroot colabfold.sif colabfold.def
$ singularity run --nv colabfold.sif

Finally test colabfold_batch functionality inside the container on a small P54025.fasta file:

$ Singularity> wget https://github.com/sokrypton/ColabFold/raw/main/test-data/P54025.fasta
$ Singularity> colabfold_batch P54025.fasta output/ # Test colabfold

mmseq2

Prerequisites

If you would like to speed up the run time and run MMSEQ2 locally on Isambard instead of using the MMSEQ remote server please follow the installation instructions below. This creates a conda environment named mmseq. You only have to clone the GitHub to get access to the example DB and QUERY for testing.

git clone https://github.com/soedinglab/MMseqs2
cd MMseqs2/
conda create -n mmseq python=3.10
conda activate mmseq
conda install -c conda-forge -c bioconda mmseqs2
mmseqs easy-cluster examples/DB.fasta clusterRes tmp --min-seq-id 0.5 -c 0.8 --cov-mode 1