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Initial commit: Chai-1 protein structure prediction pipeline for WES

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- Nextflow pipeline using chai1 Docker image from Harbor
- S3-based input/output paths (s3://omic/eureka/chai-lab/)
- GPU-accelerated protein folding with MSA support

Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
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Olamide Isreal
2026-03-16 12:55:08 +01:00
commit f971fd0e21
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input/insulin_restraints.txt Executable file
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# Restraints for insulin complex based on known interaction sites
# Format: chain1 resid1 chain2 resid2 distance_lower distance_upper confidence
# Insulin A chain to B chain contacts (disulfide bonds)
A 7 B 7 3.0 5.0 0.9
A 20 B 19 3.0 5.0 0.9
# Insulin (A+B) to receptor contacts
A 12 C 155 4.0 8.0 0.8
B 24 C 210 4.0 8.0 0.8
B 25 C 215 4.0 8.0 0.8