Heck relay

The Heck relay case distinguishes the executable deposited archive from the larger membership described by its source. Q2MM never manufactures the missing structure.

Source and membership

• Article: Rosales et al., J. Am. Chem. Soc. 2020, 142, 9700–9707 (Zotero 2NHVUNW5).
• Membership evidence: Rosales, Ph.D. Dissertation, University of Notre Dame, 2019, 10.7274/rj430290902 (Zotero QCQ6Z5MR).
• Deposited archive: 23 transition-state logs.
• Described set: 24; the sole absent patterned member is prrts1.
• Force field: complete MM3 field with four physical OPT blocks.

Current claims

Row	Status	Substantiation
23 deposited cases, repository-geometry-eigenmatrix-v1	executable_archive_reproduction with a partial objective	23/24 archive evidence
24 described cases	blocked_historical_record	Missing prrts1 blocker

The source fitted bond dipoles to direct CHELPG ESP error and used torsion and equilibrium-tether terms. The compatibility objective does not reconstruct those categories.

Run

python examples/publication/heck-relay/run.py \
  --supporting-info /path/to/publication-data \
  --output-root /path/to/output \
  --bounded-ci

The scientific default is explicitly tighter than other TS examples: fc_fraction=0.05; this is a Heck configuration, not a generic inference.