synkit 1.6.5__py3-none-win_amd64.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- synkit/CRN/Benchmark/__init__.py +53 -0
- synkit/CRN/Benchmark/crosschecks.py +13 -0
- synkit/CRN/Benchmark/kegg.py +12 -0
- synkit/CRN/Benchmark/networks.py +13 -0
- synkit/CRN/Benchmark/scaling.py +13 -0
- synkit/CRN/Benchmark/validate.py +13 -0
- synkit/CRN/Construct/__init__.py +16 -0
- synkit/CRN/Construct/abstract.py +668 -0
- synkit/CRN/Construct/arity.py +36 -0
- synkit/CRN/Construct/builder.py +619 -0
- synkit/CRN/Construct/derivation.py +63 -0
- synkit/CRN/Construct/flattener.py +100 -0
- synkit/CRN/Construct/keys.py +14 -0
- synkit/CRN/Construct/mixtures.py +117 -0
- synkit/CRN/Construct/rdkit_worker.py +69 -0
- synkit/CRN/Construct/smiles.py +99 -0
- synkit/CRN/Construct/state.py +31 -0
- synkit/CRN/Construct/strategy.py +75 -0
- synkit/CRN/Construct/worker.py +42 -0
- synkit/CRN/IO/__init__.py +36 -0
- synkit/CRN/IO/sbml.py +925 -0
- synkit/CRN/Pathway/__init__.py +72 -0
- synkit/CRN/Pathway/_adapter.py +333 -0
- synkit/CRN/Pathway/pathfinder.py +500 -0
- synkit/CRN/Pathway/reachability.py +796 -0
- synkit/CRN/Pathway/realizability.py +1322 -0
- synkit/CRN/Petrinet/__init__.py +93 -0
- synkit/CRN/Petrinet/analyzer.py +486 -0
- synkit/CRN/Petrinet/minimal_semiflows.py +436 -0
- synkit/CRN/Petrinet/net.py +1041 -0
- synkit/CRN/Petrinet/persistence.py +97 -0
- synkit/CRN/Petrinet/semiflows.py +483 -0
- synkit/CRN/Petrinet/siphon_search.py +402 -0
- synkit/CRN/Petrinet/structure.py +286 -0
- synkit/CRN/Props/__init__.py +130 -0
- synkit/CRN/Props/_rank.py +29 -0
- synkit/CRN/Props/deficiency.py +953 -0
- synkit/CRN/Props/dynamics.py +832 -0
- synkit/CRN/Props/helper.py +151 -0
- synkit/CRN/Props/stoich.py +751 -0
- synkit/CRN/Props/thermo.py +584 -0
- synkit/CRN/Query/__init__.py +66 -0
- synkit/CRN/Query/cache.py +41 -0
- synkit/CRN/Query/kegg_api.py +99 -0
- synkit/CRN/Query/kegg_extract.py +714 -0
- synkit/CRN/Query/kegg_impute.py +707 -0
- synkit/CRN/Query/kegg_parse.py +480 -0
- synkit/CRN/Query/to_syncrn.py +290 -0
- synkit/CRN/README.md +234 -0
- synkit/CRN/Structure/__init__.py +12 -0
- synkit/CRN/Structure/_graph_io.py +713 -0
- synkit/CRN/Structure/_matrices.py +88 -0
- synkit/CRN/Structure/_parse.py +544 -0
- synkit/CRN/Structure/reaction.py +237 -0
- synkit/CRN/Structure/rule.py +55 -0
- synkit/CRN/Structure/species.py +46 -0
- synkit/CRN/Structure/syncrn.py +929 -0
- synkit/CRN/Symmetry/__init__.py +20 -0
- synkit/CRN/Symmetry/_common.py +1059 -0
- synkit/CRN/Symmetry/_ir.py +940 -0
- synkit/CRN/Symmetry/automorphism.py +472 -0
- synkit/CRN/Symmetry/canon.py +441 -0
- synkit/CRN/Symmetry/isomorphism.py +412 -0
- synkit/CRN/Symmetry/symmetry.py +61 -0
- synkit/CRN/Symmetry/wl_canon.py +967 -0
- synkit/CRN/Visualize/__init__.py +11 -0
- synkit/CRN/Visualize/labels.py +113 -0
- synkit/CRN/Visualize/layout.py +708 -0
- synkit/CRN/Visualize/palette.py +292 -0
- synkit/CRN/Visualize/validation.py +122 -0
- synkit/CRN/Visualize/vis.py +1152 -0
- synkit/CRN/__init__.py +233 -0
- synkit/CRN/_build.py +50 -0
- synkit/CRN/_native_build.py +175 -0
- synkit/CRN/analysis.py +629 -0
- synkit/CRN/backend.py +74 -0
- synkit/CRN/cpp/CMakeLists.txt +58 -0
- synkit/CRN/cpp/algebra.cpp +46 -0
- synkit/CRN/cpp/closure.cpp +29 -0
- synkit/CRN/cpp/exact.h +55 -0
- synkit/CRN/cpp/pathway.cpp +46 -0
- synkit/CRN/cpp/semiflows.cpp +209 -0
- synkit/CRN/cpp/structural.cpp +240 -0
- synkit/CRN/cpp/symmetry.cpp +45 -0
- synkit/CRN/cpp/write_manifest.cmake +28 -0
- synkit/CRN/kinds.py +137 -0
- synkit/CRN/lib/synkit_crn.dll +0 -0
- synkit/CRN/lib/synkit_crn.json +33 -0
- synkit/CRN/native.py +388 -0
- synkit/CRN/native_analysis.py +459 -0
- synkit/Chem/Cluster/__init__.py +0 -0
- synkit/Chem/Cluster/butina.py +140 -0
- synkit/Chem/Fingerprint/__init__.py +0 -0
- synkit/Chem/Fingerprint/fp_calculator.py +155 -0
- synkit/Chem/Fingerprint/smiles_featurizer.py +258 -0
- synkit/Chem/Fingerprint/transformation_fp.py +139 -0
- synkit/Chem/Mapper/README.rst +43 -0
- synkit/Chem/Mapper/__init__.py +255 -0
- synkit/Chem/Mapper/_compat.py +130 -0
- synkit/Chem/Mapper/adapters/__init__.py +1 -0
- synkit/Chem/Mapper/adapters/prediction.py +126 -0
- synkit/Chem/Mapper/adapters/template.py +412 -0
- synkit/Chem/Mapper/chem/__init__.py +52 -0
- synkit/Chem/Mapper/chem/aam.py +673 -0
- synkit/Chem/Mapper/chem/blind.py +160 -0
- synkit/Chem/Mapper/chem/its.py +309 -0
- synkit/Chem/Mapper/chem/smiles.py +564 -0
- synkit/Chem/Mapper/graph/__init__.py +66 -0
- synkit/Chem/Mapper/graph/automorphism.py +395 -0
- synkit/Chem/Mapper/graph/blockcut.py +98 -0
- synkit/Chem/Mapper/graph/labeled_graph.py +104 -0
- synkit/Chem/Mapper/graph/refine.py +176 -0
- synkit/Chem/Mapper/graph/synkit_adapter.py +110 -0
- synkit/Chem/Mapper/io/__init__.py +13 -0
- synkit/Chem/Mapper/io/idxmapstr.py +82 -0
- synkit/Chem/Mapper/mapper.py +685 -0
- synkit/Chem/Mapper/reaction_search.py +554 -0
- synkit/Chem/Mapper/reporting/__init__.py +1 -0
- synkit/Chem/Mapper/reporting/alternatives.py +451 -0
- synkit/Chem/Mapper/reporting/analysis.py +681 -0
- synkit/Chem/Mapper/reporting/native_analysis.py +485 -0
- synkit/Chem/Mapper/reporting/spectrum.py +642 -0
- synkit/Chem/Mapper/solvers/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/__init__.py +141 -0
- synkit/Chem/Mapper/solvers/exact/assignment/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/assignment/assignment_certificate.py +113 -0
- synkit/Chem/Mapper/solvers/exact/assignment/assignment_domains.py +162 -0
- synkit/Chem/Mapper/solvers/exact/assignment/assignment_verification.py +58 -0
- synkit/Chem/Mapper/solvers/exact/assignment/incremental_assignment.py +247 -0
- synkit/Chem/Mapper/solvers/exact/certificate.py +128 -0
- synkit/Chem/Mapper/solvers/exact/core.py +183 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/bounds.py +319 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/exhaustive.py +179 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/inputs.py +283 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/records.py +242 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/search.py +1025 -0
- synkit/Chem/Mapper/solvers/exact/distance_search/verify.py +378 -0
- synkit/Chem/Mapper/solvers/exact/edit_support.py +375 -0
- synkit/Chem/Mapper/solvers/exact/hybrid.py +224 -0
- synkit/Chem/Mapper/solvers/exact/hydrogen.py +264 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/branching.py +499 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumerate.py +1050 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumeration_result.py +30 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/kernel.py +256 -0
- synkit/Chem/Mapper/solvers/exact/kernel_solvers/milp.py +194 -0
- synkit/Chem/Mapper/solvers/exact/native/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/native/build.py +154 -0
- synkit/Chem/Mapper/solvers/exact/native/candidates.py +593 -0
- synkit/Chem/Mapper/solvers/exact/native/canonical.py +396 -0
- synkit/Chem/Mapper/solvers/exact/native/disk_frontier.py +415 -0
- synkit/Chem/Mapper/solvers/exact/native/frontier.py +390 -0
- synkit/Chem/Mapper/solvers/exact/native/hydrogen_quotient.py +213 -0
- synkit/Chem/Mapper/solvers/exact/native/its.py +528 -0
- synkit/Chem/Mapper/solvers/exact/native/native_distance.cpp +2803 -0
- synkit/Chem/Mapper/solvers/exact/native/orbit_aggregation.py +328 -0
- synkit/Chem/Mapper/solvers/exact/native/parallel.py +205 -0
- synkit/Chem/Mapper/solvers/exact/native/pmcd.py +203 -0
- synkit/Chem/Mapper/solvers/exact/native/runtime.py +40 -0
- synkit/Chem/Mapper/solvers/exact/native/search.py +294 -0
- synkit/Chem/Mapper/solvers/exact/native/separator.py +224 -0
- synkit/Chem/Mapper/solvers/exact/native_build.py +12 -0
- synkit/Chem/Mapper/solvers/exact/pabs/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/pabs/cost_lattice.py +43 -0
- synkit/Chem/Mapper/solvers/exact/pabs/factor_spectrum.py +110 -0
- synkit/Chem/Mapper/solvers/exact/pabs/multi_shell.py +368 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation.py +679 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation_bounds.py +436 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation_limits.py +13 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation_search.py +856 -0
- synkit/Chem/Mapper/solvers/exact/pabs/propagation_symmetry.py +66 -0
- synkit/Chem/Mapper/solvers/exact/pabs/residual_typed_bonds.py +136 -0
- synkit/Chem/Mapper/solvers/exact/pabs/reward_frontier.py +201 -0
- synkit/Chem/Mapper/solvers/exact/pabs/separator_bound.py +258 -0
- synkit/Chem/Mapper/solvers/exact/pabs/separator_spectrum.py +308 -0
- synkit/Chem/Mapper/solvers/exact/pabs/sparse_reward_bound.py +207 -0
- synkit/Chem/Mapper/solvers/exact/pabs/suffix_spectrum.py +299 -0
- synkit/Chem/Mapper/solvers/exact/search.py +55 -0
- synkit/Chem/Mapper/solvers/exact/seeds/__init__.py +1 -0
- synkit/Chem/Mapper/solvers/exact/seeds/seed.py +104 -0
- synkit/Chem/Mapper/solvers/exact/seeds/seed_fragments.py +148 -0
- synkit/Chem/Mapper/solvers/exact/seeds/seed_relaxation.py +181 -0
- synkit/Chem/Mapper/solvers/exact/symmetry.py +223 -0
- synkit/Chem/Mapper/solvers/native/__init__.py +4 -0
- synkit/Chem/Mapper/solvers/native/assignment.py +99 -0
- synkit/Chem/Mapper/solvers/native/astar.py +22 -0
- synkit/Chem/Mapper/solvers/native/build.py +385 -0
- synkit/Chem/Mapper/solvers/native/classification.py +641 -0
- synkit/Chem/Mapper/solvers/native/core.py +378 -0
- synkit/Chem/Mapper/solvers/native/cpp/CMakeLists.txt +120 -0
- synkit/Chem/Mapper/solvers/native/cpp/examples/map_reaction.cpp +29 -0
- synkit/Chem/Mapper/solvers/native/cpp/examples/slap_graph.cpp +63 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/assignment/assignment.h +18 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/astar.h +18 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/bound.h +33 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/pmcd_witness.h +16 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/runtime.h +130 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/hydrogen/hydrogen.h +73 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mapper.h +175 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mces/mces.h +9 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/pabs/seed.h +34 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/reaction/reaction.h +30 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/sepdp/sepdp.h +21 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/slap.h +72 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/solvers/solvers.h +16 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/classification.h +140 -0
- synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/cpabs.h +33 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/assignment/abb.cpp +302 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/CMakeLists.txt +12 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/README.md +47 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar.cpp +228 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar_graph.cpp +37 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/astar/bound.cpp +212 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/core/dispatch.cpp +272 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/core/pmcd_witness.cpp +36 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/hydrogen/hydrogen.cpp +380 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/mces/README.md +57 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/mces/mces.cpp +287 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/bridge.cpp +334 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/chemical_floor.inc +181 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/endpoint_symmetry.inc +104 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/exact_helpers.h +20 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_assignment_certificate.h +165 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_certificate.h +125 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_model.h +365 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_provider.inc +319 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_rounding.inc +170 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_test_hooks.h +342 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/objective_reduction.inc +137 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/overlap_dual.inc +351 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/profile_seed.inc +214 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/seed_heuristics.inc +640 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_embedding.cpp +430 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_root_lp.h +176 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/pabs/test_hooks.inc +262 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/reaction/reaction.cpp +611 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/README.md +61 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/sepdp.cpp +253 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/slap.cpp +810 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/formulation.h +138 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/maxsat.cpp +526 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/ortools.cpp +475 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/seed.h +80 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/solvers/weighted_cnf.h +256 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/supporting/README.md +43 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/supporting/dfs.cpp +123 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/supporting/edit_support.cpp +224 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification.cpp +553 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_pipeline.cpp +124 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_stream.h +13 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/cpabs.cpp +455 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/edge_deck.cpp +743 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/COPYRIGHT +44 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/LICENSE-2.0.txt +202 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naugraph.c +732 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.c +94 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.h +49 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.c +1771 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.h +133 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nautil.c +750 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naututil.h +355 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.c +1256 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.h +1544 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.c +1131 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.h +70 -0
- synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/sorttemplates.c +580 -0
- synkit/Chem/Mapper/solvers/native/hydrogen.py +711 -0
- synkit/Chem/Mapper/solvers/native/implicit.py +506 -0
- synkit/Chem/Mapper/solvers/native/implicit_certificate.py +187 -0
- synkit/Chem/Mapper/solvers/native/implicit_preparation.py +309 -0
- synkit/Chem/Mapper/solvers/native/lib/synkit_mapper.dll +0 -0
- synkit/Chem/Mapper/solvers/native/mces.py +16 -0
- synkit/Chem/Mapper/solvers/native/reaction.py +179 -0
- synkit/Chem/Mapper/solvers/native/reaction_build.py +277 -0
- synkit/Chem/Mapper/solvers/native/reaction_text.py +26 -0
- synkit/Chem/Mapper/solvers/native/runtime.py +242 -0
- synkit/Chem/Mapper/solvers/native/sepdp.py +47 -0
- synkit/Chem/Mapper/solvers/native/slap.py +266 -0
- synkit/Chem/Mapper/solvers/native/solvers.py +67 -0
- synkit/Chem/Mapper/solvers/native/stereo.py +86 -0
- synkit/Chem/Mapper/solvers/native/supporting.py +34 -0
- synkit/Chem/Mapper/solvers/native/symmetry.py +91 -0
- synkit/Chem/Mapper/solvers/slap/__init__.py +29 -0
- synkit/Chem/Mapper/solvers/slap/lap.py +174 -0
- synkit/Chem/Mapper/solvers/slap/sequential.py +696 -0
- synkit/Chem/Mapper/validation/__init__.py +1 -0
- synkit/Chem/Mapper/validation/aam_validator.py +442 -0
- synkit/Chem/Mapper/validation/annotations.py +274 -0
- synkit/Chem/Mapper/validation/bonds.py +124 -0
- synkit/Chem/Mapper/validation/cohorts.py +72 -0
- synkit/Chem/Mapper/validation/identifiability.py +150 -0
- synkit/Chem/Mapper/validation/numerical_scope.py +36 -0
- synkit/Chem/Mapper/validation/orbits.py +137 -0
- synkit/Chem/Molecule/__init__.py +0 -0
- synkit/Chem/Molecule/_chirality_loci.py +165 -0
- synkit/Chem/Molecule/_chirality_types.py +231 -0
- synkit/Chem/Molecule/_helical_loci.py +167 -0
- synkit/Chem/Molecule/_stereo_axis_evidence.py +202 -0
- synkit/Chem/Molecule/_stereo_element_detection.py +193 -0
- synkit/Chem/Molecule/_stereo_orientation_constraints.py +511 -0
- synkit/Chem/Molecule/_tetrahedral_carriers.py +63 -0
- synkit/Chem/Molecule/atom_features.py +379 -0
- synkit/Chem/Molecule/chirality.py +1041 -0
- synkit/Chem/Molecule/cip_assignment.py +569 -0
- synkit/Chem/Molecule/cip_ranking.py +843 -0
- synkit/Chem/Molecule/coordinate_stereo.py +503 -0
- synkit/Chem/Molecule/derived_stereo_naming.py +165 -0
- synkit/Chem/Molecule/descriptors.py +452 -0
- synkit/Chem/Molecule/formula.py +249 -0
- synkit/Chem/Molecule/global_stereo.py +175 -0
- synkit/Chem/Molecule/graph_annotator.py +300 -0
- synkit/Chem/Molecule/standardize.py +817 -0
- synkit/Chem/Molecule/stereo_evidence.py +179 -0
- synkit/Chem/Molecule/stereo_perception.py +1032 -0
- synkit/Chem/Molecule/valence.py +123 -0
- synkit/Chem/Reaction/Mapper/__init__.py +44 -0
- synkit/Chem/Reaction/__init__.py +20 -0
- synkit/Chem/Reaction/aam_validator.py +5 -0
- synkit/Chem/Reaction/balance_check.py +138 -0
- synkit/Chem/Reaction/canon_rsmi.py +249 -0
- synkit/Chem/Reaction/cleaning.py +58 -0
- synkit/Chem/Reaction/deionize.py +199 -0
- synkit/Chem/Reaction/explicit_h_audit.py +232 -0
- synkit/Chem/Reaction/fix_aam.py +64 -0
- synkit/Chem/Reaction/neutralize.py +207 -0
- synkit/Chem/Reaction/radical_wildcard.py +224 -0
- synkit/Chem/Reaction/standardize.py +203 -0
- synkit/Chem/Reaction/tautomerize.py +205 -0
- synkit/Chem/__init__.py +1 -0
- synkit/Chem/utils.py +315 -0
- synkit/Data/__init__.py +0 -0
- synkit/Data/aldol.json.gz +1 -0
- synkit/Data/gen_partial_aam.py +147 -0
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"""Explicit search, proof, and acceptance policies for RBL."""
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class SearchScope(str, Enum):
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"""Maximum candidate-generation scope available to one RBL run."""
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FAST_PATHS_ONLY = "fast_paths_only"
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BOUNDED_FUSION = "bounded_fusion"
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FUSION = "fusion"
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class TerminationPolicy(str, Enum):
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"""Condition under which an RBL search terminates."""
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FIRST_VALID = "first_valid"
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EXHAUSTIVE = "exhaustive"
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class OverlapScope(str, Enum):
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"""Declared universe of fusion interfaces."""
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NONE = "none"
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MAXIMUM_COMMON_SUBGRAPHS = "maximum_common_subgraphs"
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ALL_TYPED = "all_typed_overlaps"
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class ProofLevel(str, Enum):
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"""Evidence required for an accepted fusion candidate."""
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NONE = "none"
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CONSTRUCTION = "construction"
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REPLAYABLE = "replayable"
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class AcceptanceTask(str, Enum):
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"""Chemical observation/conservation contract for accepted outputs."""
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COMPATIBILITY = "compatibility"
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class SearchOutcomeStatus(str, Enum):
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FOUND = "FOUND"
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INCOMPLETE = "INCOMPLETE"
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ERROR = "ERROR"
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@dataclass(frozen=True)
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class RBLSearchPolicy:
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"""Orthogonal description of candidate, proof, and acceptance scope."""
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scope: SearchScope
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termination: TerminationPolicy
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overlap_scope: OverlapScope = OverlapScope.MAXIMUM_COMMON_SUBGRAPHS
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proof_level: ProofLevel = ProofLevel.CONSTRUCTION
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acceptance_task: AcceptanceTask = AcceptanceTask.COMPATIBILITY
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if (
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self.scope in {SearchScope.FAST_PATHS_ONLY, SearchScope.BOUNDED_FUSION}
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and self.termination is TerminationPolicy.EXHAUSTIVE
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):
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raise ValueError(
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f"{self.scope.name} supports FIRST_VALID only; bounded search "
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"is not a complete candidate enumerator."
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)
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@classmethod
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def from_mode(cls, mode: str) -> "RBLSearchPolicy":
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"""Resolve a backward-compatible mode name to an explicit policy."""
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policies = {
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"fast_track": cls(
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SearchScope.FAST_PATHS_ONLY,
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TerminationPolicy.FIRST_VALID,
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OverlapScope.NONE,
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ProofLevel.NONE,
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),
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"fast_fusion": cls(
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SearchScope.BOUNDED_FUSION,
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TerminationPolicy.FIRST_VALID,
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OverlapScope.MAXIMUM_COMMON_SUBGRAPHS,
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ProofLevel.CONSTRUCTION,
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+
),
|
|
93
|
+
"early_stop": cls(
|
|
94
|
+
SearchScope.FUSION,
|
|
95
|
+
TerminationPolicy.FIRST_VALID,
|
|
96
|
+
OverlapScope.MAXIMUM_COMMON_SUBGRAPHS,
|
|
97
|
+
ProofLevel.CONSTRUCTION,
|
|
98
|
+
),
|
|
99
|
+
"full": cls(
|
|
100
|
+
SearchScope.FUSION,
|
|
101
|
+
TerminationPolicy.EXHAUSTIVE,
|
|
102
|
+
OverlapScope.MAXIMUM_COMMON_SUBGRAPHS,
|
|
103
|
+
ProofLevel.CONSTRUCTION,
|
|
104
|
+
),
|
|
105
|
+
"verified": cls(
|
|
106
|
+
SearchScope.FUSION,
|
|
107
|
+
TerminationPolicy.EXHAUSTIVE,
|
|
108
|
+
OverlapScope.ALL_TYPED,
|
|
109
|
+
ProofLevel.REPLAYABLE,
|
|
110
|
+
AcceptanceTask.STRICT_RECONSTRUCTION,
|
|
111
|
+
),
|
|
112
|
+
}
|
|
113
|
+
try:
|
|
114
|
+
return policies[mode]
|
|
115
|
+
except KeyError as exc:
|
|
116
|
+
raise ValueError(
|
|
117
|
+
f"Invalid mode {mode!r}. Choose from {tuple(policies)}."
|
|
118
|
+
) from exc
|
|
119
|
+
|
|
120
|
+
def to_dict(self) -> dict[str, Any]:
|
|
121
|
+
"""Return a stable JSON-serialisable policy description."""
|
|
122
|
+
return {
|
|
123
|
+
"scope": self.scope.value,
|
|
124
|
+
"termination": self.termination.value,
|
|
125
|
+
"overlap_scope": self.overlap_scope.value,
|
|
126
|
+
"proof_level": self.proof_level.value,
|
|
127
|
+
"acceptance_task": self.acceptance_task.value,
|
|
128
|
+
}
|
|
129
|
+
|
|
130
|
+
|
|
131
|
+
__all__ = [
|
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132
|
+
"AcceptanceTask",
|
|
133
|
+
"OverlapScope",
|
|
134
|
+
"ProofLevel",
|
|
135
|
+
"RBLSearchPolicy",
|
|
136
|
+
"SearchOutcomeStatus",
|
|
137
|
+
"SearchScope",
|
|
138
|
+
"TerminationPolicy",
|
|
139
|
+
]
|
|
@@ -0,0 +1,370 @@
|
|
|
1
|
+
"""Replayable end-to-end certificates for verified RBL candidates."""
|
|
2
|
+
|
|
3
|
+
from __future__ import annotations
|
|
4
|
+
|
|
5
|
+
import copy
|
|
6
|
+
import hashlib
|
|
7
|
+
import json
|
|
8
|
+
from dataclasses import dataclass
|
|
9
|
+
from enum import Enum
|
|
10
|
+
from typing import Any, Mapping
|
|
11
|
+
|
|
12
|
+
import networkx as nx
|
|
13
|
+
|
|
14
|
+
from synkit.Graph.Fusion import (
|
|
15
|
+
DEFAULT_INTERFACE_EDGE_KEYS,
|
|
16
|
+
DEFAULT_INTERFACE_NODE_KEYS,
|
|
17
|
+
FusionInterface,
|
|
18
|
+
construct_pushout,
|
|
19
|
+
graph_identity_digest,
|
|
20
|
+
)
|
|
21
|
+
from synkit.Graph.Stereo import stereo_from_dict
|
|
22
|
+
from synkit.IO import its_to_rsmi
|
|
23
|
+
from synkit.Synthesis.RBL.validation import (
|
|
24
|
+
certify_fusion_postprocessing,
|
|
25
|
+
validate_rbl_candidate,
|
|
26
|
+
validate_strict_rbl_candidate,
|
|
27
|
+
)
|
|
28
|
+
|
|
29
|
+
RBL_PROOF_SCHEMA = "synkit.rbl-proof/2"
|
|
30
|
+
|
|
31
|
+
|
|
32
|
+
@dataclass(frozen=True)
|
|
33
|
+
class RBLProofReplay:
|
|
34
|
+
valid: bool
|
|
35
|
+
issues: tuple[str, ...] = ()
|
|
36
|
+
|
|
37
|
+
|
|
38
|
+
def _document_digest(payload: Mapping[str, Any]) -> str:
|
|
39
|
+
normalized = copy.deepcopy(dict(payload))
|
|
40
|
+
normalized.pop("document_digest", None)
|
|
41
|
+
encoded = json.dumps(
|
|
42
|
+
normalized,
|
|
43
|
+
sort_keys=True,
|
|
44
|
+
separators=(",", ":"),
|
|
45
|
+
).encode()
|
|
46
|
+
return hashlib.sha256(encoded).hexdigest()
|
|
47
|
+
|
|
48
|
+
|
|
49
|
+
def _json_node(value: Any) -> int | float | str | bool | None:
|
|
50
|
+
if value is None or isinstance(value, (int, float, str, bool)):
|
|
51
|
+
return value
|
|
52
|
+
raise TypeError(
|
|
53
|
+
"Replayable RBL mappings require JSON-scalar graph node identifiers."
|
|
54
|
+
)
|
|
55
|
+
|
|
56
|
+
|
|
57
|
+
def _encode_value(value: Any) -> Any:
|
|
58
|
+
if value is None or isinstance(value, (bool, int, float, str)):
|
|
59
|
+
return value
|
|
60
|
+
if isinstance(value, Enum):
|
|
61
|
+
return {"__type__": "enum", "value": _encode_value(value.value)}
|
|
62
|
+
if isinstance(value, tuple):
|
|
63
|
+
return {"__type__": "tuple", "items": [_encode_value(v) for v in value]}
|
|
64
|
+
if isinstance(value, list):
|
|
65
|
+
return {"__type__": "list", "items": [_encode_value(v) for v in value]}
|
|
66
|
+
if isinstance(value, (set, frozenset)):
|
|
67
|
+
return {
|
|
68
|
+
"__type__": "frozenset" if isinstance(value, frozenset) else "set",
|
|
69
|
+
"items": sorted((_encode_value(v) for v in value), key=repr),
|
|
70
|
+
}
|
|
71
|
+
if isinstance(value, Mapping):
|
|
72
|
+
return {
|
|
73
|
+
"__type__": "dict",
|
|
74
|
+
"items": [
|
|
75
|
+
[_encode_value(key), _encode_value(item)]
|
|
76
|
+
for key, item in sorted(value.items(), key=lambda pair: repr(pair[0]))
|
|
77
|
+
],
|
|
78
|
+
}
|
|
79
|
+
if hasattr(value, "to_dict"):
|
|
80
|
+
payload = value.to_dict()
|
|
81
|
+
if isinstance(payload, Mapping) and "descriptor_class" in payload:
|
|
82
|
+
return {"__type__": "stereo_descriptor", "value": payload}
|
|
83
|
+
raise TypeError(f"Unsupported replay-proof graph value: {type(value).__name__}")
|
|
84
|
+
|
|
85
|
+
|
|
86
|
+
def _decode_value(value: Any) -> Any:
|
|
87
|
+
if not isinstance(value, Mapping) or "__type__" not in value:
|
|
88
|
+
return value
|
|
89
|
+
kind = value["__type__"]
|
|
90
|
+
if kind == "enum":
|
|
91
|
+
return _decode_value(value["value"])
|
|
92
|
+
if kind == "tuple":
|
|
93
|
+
return tuple(_decode_value(item) for item in value["items"])
|
|
94
|
+
if kind == "list":
|
|
95
|
+
return [_decode_value(item) for item in value["items"]]
|
|
96
|
+
if kind in {"set", "frozenset"}:
|
|
97
|
+
decoded = (_decode_value(item) for item in value["items"])
|
|
98
|
+
return frozenset(decoded) if kind == "frozenset" else set(decoded)
|
|
99
|
+
if kind == "dict":
|
|
100
|
+
return {
|
|
101
|
+
_decode_value(key): _decode_value(item)
|
|
102
|
+
for key, item in value["items"]
|
|
103
|
+
}
|
|
104
|
+
if kind == "stereo_descriptor":
|
|
105
|
+
return stereo_from_dict(value["value"])
|
|
106
|
+
raise ValueError(f"Unsupported replay-proof value tag: {kind!r}")
|
|
107
|
+
|
|
108
|
+
|
|
109
|
+
def _encode_graph(graph: nx.Graph) -> dict[str, Any]:
|
|
110
|
+
if isinstance(graph, (nx.DiGraph, nx.MultiGraph, nx.MultiDiGraph)):
|
|
111
|
+
raise TypeError("Replayable RBL proofs require simple undirected graphs.")
|
|
112
|
+
return {
|
|
113
|
+
"graph": _encode_value(dict(graph.graph)),
|
|
114
|
+
"nodes": [
|
|
115
|
+
[_encode_value(node), _encode_value(dict(attributes))]
|
|
116
|
+
for node, attributes in sorted(graph.nodes(data=True), key=lambda x: repr(x[0]))
|
|
117
|
+
],
|
|
118
|
+
"edges": [
|
|
119
|
+
[_encode_value(left), _encode_value(right), _encode_value(dict(attributes))]
|
|
120
|
+
for left, right, attributes in sorted(
|
|
121
|
+
graph.edges(data=True), key=lambda x: (repr(x[0]), repr(x[1]))
|
|
122
|
+
)
|
|
123
|
+
],
|
|
124
|
+
}
|
|
125
|
+
|
|
126
|
+
|
|
127
|
+
def _decode_graph(payload: Mapping[str, Any]) -> nx.Graph:
|
|
128
|
+
graph = nx.Graph()
|
|
129
|
+
graph.graph.update(_decode_value(payload["graph"]))
|
|
130
|
+
for node, attributes in payload["nodes"]:
|
|
131
|
+
graph.add_node(_decode_value(node), **_decode_value(attributes))
|
|
132
|
+
for left, right, attributes in payload["edges"]:
|
|
133
|
+
graph.add_edge(
|
|
134
|
+
_decode_value(left),
|
|
135
|
+
_decode_value(right),
|
|
136
|
+
**_decode_value(attributes),
|
|
137
|
+
)
|
|
138
|
+
return graph
|
|
139
|
+
|
|
140
|
+
|
|
141
|
+
@dataclass(frozen=True)
|
|
142
|
+
class RBLReplayCertificate:
|
|
143
|
+
"""Data sufficient to reconstruct and revalidate one accepted candidate."""
|
|
144
|
+
|
|
145
|
+
original_rsmi: str
|
|
146
|
+
forward_graph: Mapping[str, Any]
|
|
147
|
+
backward_graph: Mapping[str, Any]
|
|
148
|
+
mapping: tuple[tuple[Any, Any], ...]
|
|
149
|
+
pushout_digest: str
|
|
150
|
+
final_graph: Mapping[str, Any]
|
|
151
|
+
final_rsmi: str
|
|
152
|
+
final_digest: str
|
|
153
|
+
materialize_hydrogen: bool
|
|
154
|
+
acceptance_task: str
|
|
155
|
+
preserve_sides: tuple[str, ...]
|
|
156
|
+
conservation_boundary: str
|
|
157
|
+
environment_delta: tuple[tuple[str, int], ...] = ()
|
|
158
|
+
wildcard_element: Any = ("*", "*")
|
|
159
|
+
node_keys: tuple[str, ...] = DEFAULT_INTERFACE_NODE_KEYS
|
|
160
|
+
edge_keys: tuple[str, ...] = DEFAULT_INTERFACE_EDGE_KEYS
|
|
161
|
+
schema: str = RBL_PROOF_SCHEMA
|
|
162
|
+
|
|
163
|
+
@classmethod
|
|
164
|
+
def create(
|
|
165
|
+
cls,
|
|
166
|
+
*,
|
|
167
|
+
original_rsmi: str,
|
|
168
|
+
forward: nx.Graph,
|
|
169
|
+
backward: nx.Graph,
|
|
170
|
+
mapping: Mapping[Any, Any],
|
|
171
|
+
pushout: nx.Graph,
|
|
172
|
+
final_graph: nx.Graph,
|
|
173
|
+
final_rsmi: str,
|
|
174
|
+
materialize_hydrogen: bool,
|
|
175
|
+
acceptance_task: str,
|
|
176
|
+
preserve_sides: tuple[str, ...],
|
|
177
|
+
conservation_boundary: str,
|
|
178
|
+
environment_delta: Mapping[str, int],
|
|
179
|
+
wildcard_element: Any,
|
|
180
|
+
node_keys: tuple[str, ...],
|
|
181
|
+
edge_keys: tuple[str, ...],
|
|
182
|
+
) -> "RBLReplayCertificate":
|
|
183
|
+
certificate = cls(
|
|
184
|
+
original_rsmi=original_rsmi,
|
|
185
|
+
forward_graph=_encode_graph(forward),
|
|
186
|
+
backward_graph=_encode_graph(backward),
|
|
187
|
+
mapping=tuple(
|
|
188
|
+
sorted(
|
|
189
|
+
((_json_node(left), _json_node(right)) for left, right in mapping.items()),
|
|
190
|
+
key=repr,
|
|
191
|
+
)
|
|
192
|
+
),
|
|
193
|
+
pushout_digest=graph_identity_digest(pushout),
|
|
194
|
+
final_graph=_encode_graph(final_graph),
|
|
195
|
+
final_rsmi=final_rsmi,
|
|
196
|
+
final_digest=graph_identity_digest(final_graph),
|
|
197
|
+
materialize_hydrogen=materialize_hydrogen,
|
|
198
|
+
acceptance_task=acceptance_task,
|
|
199
|
+
preserve_sides=tuple(preserve_sides),
|
|
200
|
+
conservation_boundary=conservation_boundary,
|
|
201
|
+
environment_delta=tuple(sorted(environment_delta.items())),
|
|
202
|
+
wildcard_element=wildcard_element,
|
|
203
|
+
node_keys=tuple(node_keys),
|
|
204
|
+
edge_keys=tuple(edge_keys),
|
|
205
|
+
)
|
|
206
|
+
replay = certificate.replay()
|
|
207
|
+
if not replay.valid:
|
|
208
|
+
raise ValueError("RBL certificate did not replay: " + ", ".join(replay.issues))
|
|
209
|
+
return certificate
|
|
210
|
+
|
|
211
|
+
def replay(self) -> RBLProofReplay: # noqa: C901
|
|
212
|
+
issues: list[str] = []
|
|
213
|
+
try:
|
|
214
|
+
forward = _decode_graph(self.forward_graph)
|
|
215
|
+
backward = _decode_graph(self.backward_graph)
|
|
216
|
+
for direction, graph in (
|
|
217
|
+
("forward", forward),
|
|
218
|
+
("backward", backward),
|
|
219
|
+
):
|
|
220
|
+
provenance = graph.graph.get("application_provenance")
|
|
221
|
+
if not isinstance(provenance, Mapping):
|
|
222
|
+
issues.append(f"{direction}_application_provenance")
|
|
223
|
+
continue
|
|
224
|
+
mapping = provenance.get("mapping")
|
|
225
|
+
if not isinstance(mapping, (tuple, list)) or not mapping:
|
|
226
|
+
issues.append(f"{direction}_application_mapping")
|
|
227
|
+
if graph.graph.get("application_direction") != direction:
|
|
228
|
+
issues.append(f"{direction}_application_direction")
|
|
229
|
+
mapping = dict(self.mapping)
|
|
230
|
+
interface = FusionInterface.from_mapping(
|
|
231
|
+
forward,
|
|
232
|
+
backward,
|
|
233
|
+
mapping,
|
|
234
|
+
node_keys=self.node_keys,
|
|
235
|
+
edge_keys=self.edge_keys,
|
|
236
|
+
wildcard_element=self.wildcard_element,
|
|
237
|
+
)
|
|
238
|
+
construction = construct_pushout(
|
|
239
|
+
forward,
|
|
240
|
+
backward,
|
|
241
|
+
interface,
|
|
242
|
+
node_keys=self.node_keys,
|
|
243
|
+
edge_keys=self.edge_keys,
|
|
244
|
+
wildcard_element=self.wildcard_element,
|
|
245
|
+
)
|
|
246
|
+
except Exception as error: # malformed certificate must fail closed
|
|
247
|
+
return RBLProofReplay(False, (f"construction:{type(error).__name__}",))
|
|
248
|
+
|
|
249
|
+
if graph_identity_digest(construction.graph) != self.pushout_digest:
|
|
250
|
+
issues.append("pushout_digest")
|
|
251
|
+
final_graph = _decode_graph(self.final_graph)
|
|
252
|
+
if graph_identity_digest(final_graph) != self.final_digest:
|
|
253
|
+
issues.append("final_digest")
|
|
254
|
+
try:
|
|
255
|
+
replayed_rsmi = its_to_rsmi(
|
|
256
|
+
final_graph,
|
|
257
|
+
format="tuple",
|
|
258
|
+
explicit_hydrogen=self.materialize_hydrogen,
|
|
259
|
+
)
|
|
260
|
+
except Exception as error:
|
|
261
|
+
return RBLProofReplay(
|
|
262
|
+
False,
|
|
263
|
+
(*issues, f"final_serialize:{type(error).__name__}"),
|
|
264
|
+
)
|
|
265
|
+
if replayed_rsmi != self.final_rsmi:
|
|
266
|
+
issues.append("final_serialization")
|
|
267
|
+
postprocess = certify_fusion_postprocessing(
|
|
268
|
+
construction.graph,
|
|
269
|
+
final_graph,
|
|
270
|
+
materialize_hydrogen=self.materialize_hydrogen,
|
|
271
|
+
wildcard_element=self.wildcard_element,
|
|
272
|
+
)
|
|
273
|
+
if not postprocess.valid:
|
|
274
|
+
issues.append("postprocess")
|
|
275
|
+
|
|
276
|
+
if self.acceptance_task == "strict_reconstruction":
|
|
277
|
+
validation = validate_strict_rbl_candidate(
|
|
278
|
+
self.original_rsmi,
|
|
279
|
+
self.final_rsmi,
|
|
280
|
+
allow_wildcards=not self.materialize_hydrogen,
|
|
281
|
+
boundary=self.conservation_boundary,
|
|
282
|
+
environment_delta=dict(self.environment_delta),
|
|
283
|
+
)
|
|
284
|
+
else:
|
|
285
|
+
validation = validate_rbl_candidate(
|
|
286
|
+
self.original_rsmi,
|
|
287
|
+
self.final_rsmi,
|
|
288
|
+
allow_wildcards=not self.materialize_hydrogen,
|
|
289
|
+
preserve_sides=self.preserve_sides,
|
|
290
|
+
)
|
|
291
|
+
if not validation.valid:
|
|
292
|
+
issues.append("acceptance")
|
|
293
|
+
return RBLProofReplay(not issues, tuple(issues))
|
|
294
|
+
|
|
295
|
+
def to_dict(self) -> dict[str, Any]:
|
|
296
|
+
wildcard = (
|
|
297
|
+
list(self.wildcard_element)
|
|
298
|
+
if isinstance(self.wildcard_element, tuple)
|
|
299
|
+
else self.wildcard_element
|
|
300
|
+
)
|
|
301
|
+
payload = {
|
|
302
|
+
"schema": self.schema,
|
|
303
|
+
"original_rsmi": self.original_rsmi,
|
|
304
|
+
"forward_graph": copy.deepcopy(dict(self.forward_graph)),
|
|
305
|
+
"backward_graph": copy.deepcopy(dict(self.backward_graph)),
|
|
306
|
+
"mapping": [list(pair) for pair in self.mapping],
|
|
307
|
+
"pushout_digest": self.pushout_digest,
|
|
308
|
+
"final_graph": copy.deepcopy(dict(self.final_graph)),
|
|
309
|
+
"final_rsmi": self.final_rsmi,
|
|
310
|
+
"final_digest": self.final_digest,
|
|
311
|
+
"materialize_hydrogen": self.materialize_hydrogen,
|
|
312
|
+
"acceptance_task": self.acceptance_task,
|
|
313
|
+
"preserve_sides": list(self.preserve_sides),
|
|
314
|
+
"conservation_boundary": self.conservation_boundary,
|
|
315
|
+
"environment_delta": [list(item) for item in self.environment_delta],
|
|
316
|
+
"wildcard_element": wildcard,
|
|
317
|
+
"node_keys": list(self.node_keys),
|
|
318
|
+
"edge_keys": list(self.edge_keys),
|
|
319
|
+
}
|
|
320
|
+
payload["document_digest"] = _document_digest(payload)
|
|
321
|
+
return payload
|
|
322
|
+
|
|
323
|
+
@classmethod
|
|
324
|
+
def from_dict(cls, value: Mapping[str, Any]) -> "RBLReplayCertificate":
|
|
325
|
+
payload = copy.deepcopy(dict(value))
|
|
326
|
+
if payload.get("schema") != RBL_PROOF_SCHEMA:
|
|
327
|
+
raise ValueError("Unsupported RBL proof schema.")
|
|
328
|
+
if payload.get("document_digest") != _document_digest(payload):
|
|
329
|
+
raise ValueError("RBL proof document digest mismatch.")
|
|
330
|
+
wildcard = payload["wildcard_element"]
|
|
331
|
+
if isinstance(wildcard, list):
|
|
332
|
+
wildcard = tuple(wildcard)
|
|
333
|
+
certificate = cls(
|
|
334
|
+
original_rsmi=payload["original_rsmi"],
|
|
335
|
+
forward_graph=payload["forward_graph"],
|
|
336
|
+
backward_graph=payload["backward_graph"],
|
|
337
|
+
mapping=tuple(tuple(pair) for pair in payload["mapping"]),
|
|
338
|
+
pushout_digest=payload["pushout_digest"],
|
|
339
|
+
final_graph=payload["final_graph"],
|
|
340
|
+
final_rsmi=payload["final_rsmi"],
|
|
341
|
+
final_digest=payload["final_digest"],
|
|
342
|
+
materialize_hydrogen=bool(payload["materialize_hydrogen"]),
|
|
343
|
+
acceptance_task=payload["acceptance_task"],
|
|
344
|
+
preserve_sides=tuple(payload["preserve_sides"]),
|
|
345
|
+
conservation_boundary=payload["conservation_boundary"],
|
|
346
|
+
environment_delta=tuple(
|
|
347
|
+
(str(key), int(amount))
|
|
348
|
+
for key, amount in payload["environment_delta"]
|
|
349
|
+
),
|
|
350
|
+
wildcard_element=wildcard,
|
|
351
|
+
node_keys=tuple(payload["node_keys"]),
|
|
352
|
+
edge_keys=tuple(payload["edge_keys"]),
|
|
353
|
+
)
|
|
354
|
+
replay = certificate.replay()
|
|
355
|
+
if not replay.valid:
|
|
356
|
+
raise ValueError("RBL proof replay failed: " + ", ".join(replay.issues))
|
|
357
|
+
return certificate
|
|
358
|
+
|
|
359
|
+
|
|
360
|
+
def read_rbl_proof(value: Mapping[str, Any] | str) -> RBLReplayCertificate:
|
|
361
|
+
payload = json.loads(value) if isinstance(value, str) else value
|
|
362
|
+
return RBLReplayCertificate.from_dict(payload)
|
|
363
|
+
|
|
364
|
+
|
|
365
|
+
__all__ = [
|
|
366
|
+
"RBL_PROOF_SCHEMA",
|
|
367
|
+
"RBLProofReplay",
|
|
368
|
+
"RBLReplayCertificate",
|
|
369
|
+
"read_rbl_proof",
|
|
370
|
+
]
|