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Release 1.3.0 - #9

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nbondarev-insilico merged 5 commits into
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Sep 28, 2026
Merged

nbondarev-insilico merged 5 commits into
mainfrom
develop

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Added

  • Best-path selection policy: mean_score (default) or path_length, via --best-path-policy and BestPathSelectionPolicy.
  • Building-block matching policy: canonical SMILES (default) or tautomer-aware InChIKey, via --bb-match-policy and BuildingBlockMatchPolicy.
  • CDXML export of each target's best route with --prepare-cdxml-files. Scheme files are named by the benchmark structure ID and bundled into {stem}_schemes.zip.
  • Explicit ChemCensor database path via --chemcensor-db.

Changed

  • Require ChemCensor 1.4.* (public tag v1.4.0).
  • Download and use ChemCensor-DB-U3.sqlite from Hugging Face. ChemCensor 1.4 does not accept ChemCensor-DB-U2-1.0.0 or ChemCensor_DB_v1_0_0.
  • Accept read-only ChemCensor 1.4 score results in the reaction-score protocol.

nbondarev-insilico and others added 3 commits September 24, 2026 15:33
* Add end-to-end LLM benchmark workflow
Score with public ChemCensor 1.4 and the U3 database, and name exported schemes by benchmark structure ID.

Co-authored-by: Cursor <cursoragent@cursor.com>
@nbondarev-insilico nbondarev-insilico self-assigned this Sep 28, 2026
nbondarev-insilico and others added 2 commits September 28, 2026 11:58
* Add end-to-end LLM benchmark workflow
Record the 1.2.0 release commit in develop history and keep the 1.3.0 release.

Co-authored-by: Cursor <cursoragent@cursor.com>
@nbondarev-insilico
nbondarev-insilico merged commit 1008fcc into main Sep 28, 2026
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2 participants