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Olamide Isreal e172ccc453 Simplify workflow: separate processes per protein, avoid filter/map chains

Split GENERATE_STRUCTURE into two explicit processes to avoid
channel filter/map/first() chains that cause StackOverflowError
in Nextflow 24.10.x

2026-03-26 14:55:33 +01:00

scripts

Implement interface-adaptive binding energy calculator

2025-03-06 12:51:36 -08:00

.gitignore

Add BioEmu Nextflow pipeline implementation

2025-03-04 09:38:55 -08:00

calculate_gibbs.py

Add BioEmu Nextflow pipeline implementation

2025-03-04 09:38:55 -08:00

Dockerfile

Add WES Dockerfile and fix binding script copy path

2026-03-26 10:50:40 +01:00

Dockerfile.wes

Configure bioemu for WES deployment

2026-03-26 14:11:57 +01:00

entrypoint.sh

Add BioEmu Nextflow pipeline implementation

2025-03-04 09:38:55 -08:00

main.nf

Simplify workflow: separate processes per protein, avoid filter/map chains

2026-03-26 14:55:33 +01:00

nextflow.config

Simplify nextflow.config for WES compatibility

2026-03-26 14:20:32 +01:00

params.json

Configure bioemu for WES deployment

2026-03-26 14:11:57 +01:00

README.md

Add BioEmu Nextflow pipeline implementation

2025-03-04 09:38:55 -08:00

setup.sh

Add BioEmu Nextflow pipeline implementation

2025-03-04 09:38:55 -08:00

test.nf

Implement interface-adaptive binding energy calculator

2025-03-06 12:51:36 -08:00

trp_cage.fasta

Add BioEmu Nextflow pipeline implementation

2025-03-04 09:38:55 -08:00

villin_headpiece.fasta

Add BioEmu Nextflow pipeline implementation

2025-03-04 09:38:55 -08:00

README.md

BioEmu Nextflow Pipeline

A Nextflow pipeline implementation for BioEmu to sample protein structures and calculate Gibbs free energy.

Features

Sample structures for various protein sequences
Calculate Gibbs free energy differences
Containerized execution with Docker

README.md

BioEmu Nextflow Pipeline

Features

Usage