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feat: Boltz2 NIM v1.5 support with enhanced features (v0.4.0) - #28

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feat/boltz2-nim-v1.5-support
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feat: Boltz2 NIM v1.5 support with enhanced features (v0.4.0)#28
nil16 wants to merge 1 commit into
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feat/boltz2-nim-v1.5-support

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@nil16 nil16 commented Feb 3, 2026

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Summary

  • Add Boltz2 NIM v1.5 compatibility with updated parameter limits
  • Change default load balancing strategy to LEAST_LOADED for better throughput
  • Add PAE/PDE matrix output support (write_full_pae, write_full_pde)
  • Add PDB output format conversion (--output-format pdb)
  • Increase parameter limits: recycling (1-10), diffusion (1-25), polymers (1-12), ligands (1-20)
  • Add structural templates support for template-guided prediction
  • Add helper functions: save_pae_matrix, save_pde_matrix, get_pae_summary
  • Add CIF to PDB conversion utilities (convert_cif_to_pdb, convert_pdb_to_cif)
  • Update Docker examples to use boltz2:1.5.0 with --shm-size=16G
  • Replace real IPs with RFC 5737 documentation IPs in examples
  • Update documentation and parameter guides for v1.5

Test plan

  • Tested multi-endpoint predictions with 2 endpoints (localhost:8010, remote:8010)
  • Verified PAE matrix output with --write-full-pae flag
  • Tested PDB output format with --output-format pdb
  • Validated recycling_steps=10 and diffusion_samples=25 work correctly
  • Published to PyPI as v0.4.0

- Add Boltz2 NIM v1.5 compatibility
- Change default load balancing to LEAST_LOADED for better throughput
- Add PAE/PDE matrix output support (write_full_pae, write_full_pde)
- Add PDB output format conversion (--output-format pdb)
- Increase parameter limits: recycling (1-10), diffusion (1-25), polymers (1-12), ligands (1-20)
- Add structural templates support for template-guided prediction
- Add helper functions: save_pae_matrix, save_pde_matrix, get_pae_summary
- Add CIF to PDB conversion utilities
- Update Docker examples to use boltz2:1.5.0 with --shm-size=16G
- Replace real IPs with RFC 5737 documentation IPs in examples
- Update documentation and parameter guides for v1.5
@nil16
nil16 requested a review from kkersten February 3, 2026 20:25
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