activity in progress: nf-core ProteinFold v2.0 Release

Details

• Molecular structure prediction tools require large reference databases and varied computational infrastructure.
• Nextflow provides the tools to standardize workflows for portable and optimized deployment.
• nfcore ProteinFold is a nextflow pipeline with support for numerous structure prediction tools under a unified API.
• The upcoming v2.0 release contributes significant new functionality to the pipeline.
• Collaboration with Barcelona Centre for Genomic Regulation (CRG).

Completed

• Config optimized for efficient utilization for Gadi at NCI.
• Add new tools to the ProteinFold pipeline:
  • RosettaFold-All-Atom.
  • HelixFold3.
  • Boltz-1.
  • Boltz-2.
  • AlphaFold3 (BYO weights).
• Add support for local MSA search for Boltz.
• Add standardized reporting with visualisation.
• Add standard QC metrics to HTML report.
• Add process labels to improve efficient use of infrastructure.
• De-duplicate reference datasets across different methods.

In Progress

• Add minituare reference databases for fast troubleshooting.
• Update documentation and metro-map.
• Test for release.

Contributors