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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- synkit/IO/combinatorial/graph_to_gml.py +280 -0
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- synkit/IO/data_io.py +269 -0
- synkit/IO/data_process.py +143 -0
- synkit/IO/debug.py +73 -0
- synkit/IO/gml_to_nx.py +150 -0
- synkit/IO/graph_to_mol.py +199 -0
- synkit/IO/mol_to_graph.py +1105 -0
- synkit/IO/mol_to_graph_chemistry.py +545 -0
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- synkit/Mechanism/electron_models.py +725 -0
- synkit/Mechanism/equivalence.py +521 -0
- synkit/Mechanism/evidence.py +262 -0
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- synkit/Mechanism/model.py +918 -0
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- synkit/Mechanism/radical_data.py +740 -0
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- synkit/Mechanism/schema.py +264 -0
- synkit/Mechanism/stereo_state.py +416 -0
- synkit/Mechanism/symbols.py +91 -0
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- synkit/Rule/Apply/conditions.py +45 -0
- synkit/Rule/Apply/dpo.py +998 -0
- synkit/Rule/Apply/rule_matcher.py +218 -0
- synkit/Rule/Apply/validation.py +354 -0
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- synkit/Rule/Compose/laws.py +439 -0
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// Bridge-private proposal decoder. Requires legacy Solver::assignment, Perm
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auto round_primal = [&](bool refine) {
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return;
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prior[i * n + j] =
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auto accept = [&](const std::vector<int32_t> &candidate) {
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check();
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const int64_t cost = mapping_cost2(p, candidate);
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check();
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int anchor_i = -1, anchor_j = -1, anchor_k = -1, anchor_l = -1;
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auto lap = [&](const std::vector<double> &weights,
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std::vector<int32_t> &candidate) {
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check();
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Perm costs(m * m, INF), matching, u, v;
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for (int r = 0; r < m; ++r) {
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double maximum = 0;
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const int source = rows[r], target = cols[c];
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(source != anchor_k && target == anchor_l)))
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reward = std::max(0.0, std::min(1.0, reward));
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costs[r * m + c] = int(std::llround(10000 * (1 - reward)));
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}
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}
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if (m && Solver::assignment(costs, m, matching, u, v) >= INF / 2)
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return false;
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candidate.assign(fixed.begin(), fixed.end());
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candidate[rows[r]] = cols[matching[r]];
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if (anchor_i >= 0 &&
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(candidate[anchor_i] != anchor_j || candidate[anchor_k] != anchor_l))
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throw std::runtime_error("LP proposal LAP violated a temporary anchor");
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check();
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accept(candidate);
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};
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std::vector<int32_t> candidate;
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if (!lap(prior, candidate))
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return;
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if (!refine || best >= stop_target)
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return;
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// Deterministic pair-agreement refinement is heuristic only. Products
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// incident to the current image reward coherent edge correspondences.
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+
// A fresh input-only seed is a second starting point when supplied.
|
|
76
|
+
std::vector<std::vector<int32_t>> starts{candidate};
|
|
77
|
+
if (incumbent_mapping && *incumbent_mapping != candidate)
|
|
78
|
+
starts.push_back(*incumbent_mapping);
|
|
79
|
+
for (auto current : starts)
|
|
80
|
+
for (int pass = 0; pass < 4 && best < stop_target; ++pass) {
|
|
81
|
+
check();
|
|
82
|
+
std::vector<double> agreement = prior;
|
|
83
|
+
for (const auto &z : products) {
|
|
84
|
+
const auto &edge = source[z.e];
|
|
85
|
+
double value = primal_value(z.index);
|
|
86
|
+
if (!std::isfinite(value))
|
|
87
|
+
continue;
|
|
88
|
+
value = std::max(0.0, std::min(1.0, value));
|
|
89
|
+
if (current[edge.k] == z.right)
|
|
90
|
+
agreement[edge.i * n + z.left] += value;
|
|
91
|
+
if (current[edge.i] == z.left)
|
|
92
|
+
agreement[edge.k * n + z.right] += value;
|
|
93
|
+
}
|
|
94
|
+
std::vector<int32_t> next;
|
|
95
|
+
if (!lap(agreement, next) || next == current)
|
|
96
|
+
break;
|
|
97
|
+
current = std::move(next);
|
|
98
|
+
}
|
|
99
|
+
if (best >= stop_target)
|
|
100
|
+
return;
|
|
101
|
+
// Break fractional-face tie inconsistencies by holding one positive
|
|
102
|
+
// LP edge correspondence during a few otherwise unchanged LAP rounds.
|
|
103
|
+
// The two typed images are distinct, so residual type counts balance.
|
|
104
|
+
struct Anchor {
|
|
105
|
+
int i, k, j, l;
|
|
106
|
+
double support, first, second, rank;
|
|
107
|
+
};
|
|
108
|
+
std::vector<Anchor> anchors;
|
|
109
|
+
anchors.reserve(std::min(size_t(16), products.size()));
|
|
110
|
+
auto preferred = [](const Anchor &a, const Anchor &b) {
|
|
111
|
+
if (a.rank != b.rank)
|
|
112
|
+
return a.rank > b.rank;
|
|
113
|
+
return std::tie(a.i, a.k, a.j, a.l) < std::tie(b.i, b.k, b.j, b.l);
|
|
114
|
+
};
|
|
115
|
+
for (size_t h = 0; h < products.size(); ++h) {
|
|
116
|
+
if (!(h % 128))
|
|
117
|
+
check();
|
|
118
|
+
const auto &z = products[h];
|
|
119
|
+
const auto &e = source[z.e];
|
|
120
|
+
double y = primal_value(z.index);
|
|
121
|
+
if (!std::isfinite(y))
|
|
122
|
+
continue;
|
|
123
|
+
y = std::max(0.0, std::min(1.0, y));
|
|
124
|
+
const double first = prior[e.i * n + z.left],
|
|
125
|
+
second = prior[e.k * n + z.right];
|
|
126
|
+
const double uncertainty = 2 - first - second;
|
|
127
|
+
if (y <= 1e-9 || uncertainty <= 1e-12)
|
|
128
|
+
continue;
|
|
129
|
+
Anchor a{e.i, e.k, z.left, z.right, y, first, second, y * uncertainty};
|
|
130
|
+
if (anchors.size() < 16) {
|
|
131
|
+
anchors.push_back(a);
|
|
132
|
+
std::sort(anchors.begin(), anchors.end(), preferred);
|
|
133
|
+
} else if (preferred(a, anchors.back())) {
|
|
134
|
+
anchors.back() = a;
|
|
135
|
+
std::sort(anchors.begin(), anchors.end(), preferred);
|
|
136
|
+
}
|
|
137
|
+
}
|
|
138
|
+
for (const auto &a : anchors) {
|
|
139
|
+
if (best >= stop_target)
|
|
140
|
+
break;
|
|
141
|
+
check();
|
|
142
|
+
anchor_i = a.i;
|
|
143
|
+
anchor_j = a.j;
|
|
144
|
+
anchor_k = a.k;
|
|
145
|
+
anchor_l = a.l;
|
|
146
|
+
std::vector<int32_t> current;
|
|
147
|
+
if (!lap(prior, current))
|
|
148
|
+
continue;
|
|
149
|
+
for (int pass = 0; pass < 4 && best < stop_target; ++pass) {
|
|
150
|
+
check();
|
|
151
|
+
std::vector<double> agreement = prior;
|
|
152
|
+
for (const auto &z : products) {
|
|
153
|
+
const auto &e = source[z.e];
|
|
154
|
+
double value = primal_value(z.index);
|
|
155
|
+
if (!std::isfinite(value))
|
|
156
|
+
continue;
|
|
157
|
+
value = std::max(0.0, std::min(1.0, value));
|
|
158
|
+
if (current[e.k] == z.right)
|
|
159
|
+
agreement[e.i * n + z.left] += value;
|
|
160
|
+
if (current[e.i] == z.left)
|
|
161
|
+
agreement[e.k * n + z.right] += value;
|
|
162
|
+
}
|
|
163
|
+
std::vector<int32_t> next;
|
|
164
|
+
if (!lap(agreement, next) || next == current)
|
|
165
|
+
break;
|
|
166
|
+
current = std::move(next);
|
|
167
|
+
}
|
|
168
|
+
}
|
|
169
|
+
anchor_i = anchor_j = anchor_k = anchor_l = -1;
|
|
170
|
+
};
|
|
@@ -0,0 +1,342 @@
|
|
|
1
|
+
#pragma once
|
|
2
|
+
|
|
3
|
+
// Explicit test builds only. No production snapshots, serializers or runtime
|
|
4
|
+
// provider selectors are installed by these mathematical-oracle entry points.
|
|
5
|
+
#ifdef SYNKIT_MAPPER_TEST_HOOKS
|
|
6
|
+
#include <iomanip>
|
|
7
|
+
#include <set>
|
|
8
|
+
#include <sstream>
|
|
9
|
+
|
|
10
|
+
namespace synkit_mapper {
|
|
11
|
+
namespace sparse_root_lp {
|
|
12
|
+
inline Problem test_problem(int n, const int64_t *a, const int64_t *b,
|
|
13
|
+
const int32_t *tr, const int32_t *tp) {
|
|
14
|
+
Problem p{};
|
|
15
|
+
p.abi_version = 1;
|
|
16
|
+
p.n = n;
|
|
17
|
+
p.a2 = a;
|
|
18
|
+
p.b2 = b;
|
|
19
|
+
p.types_r = tr;
|
|
20
|
+
p.types_p = tp;
|
|
21
|
+
return p;
|
|
22
|
+
}
|
|
23
|
+
|
|
24
|
+
template <class Values>
|
|
25
|
+
void test_array(std::ostream &out, const Values &values) {
|
|
26
|
+
out << '[';
|
|
27
|
+
for (size_t i = 0; i < values.size(); ++i) {
|
|
28
|
+
if (i)
|
|
29
|
+
out << ',';
|
|
30
|
+
out << values[i];
|
|
31
|
+
}
|
|
32
|
+
out << ']';
|
|
33
|
+
}
|
|
34
|
+
|
|
35
|
+
inline void test_model_json(std::ostream &out, const PreparedModel &m) {
|
|
36
|
+
out << "{\"valid\":true,\"n\":" << m.n << ",\"constant\":" << m.constant
|
|
37
|
+
<< ",\"mass\":" << m.mass << ",\"gcd\":" << m.gcd
|
|
38
|
+
<< ",\"scale\":" << certificate_scale << ",\"objective_coefficients\":";
|
|
39
|
+
test_array(out, m.costs);
|
|
40
|
+
out << ",\"constraints\":[";
|
|
41
|
+
for (size_t r = 0; r < m.rows.size(); ++r) {
|
|
42
|
+
if (r)
|
|
43
|
+
out << ',';
|
|
44
|
+
const auto &row = m.rows[r];
|
|
45
|
+
out << "{\"rhs\":" << row.rhs
|
|
46
|
+
<< ",\"equal\":" << (row.equality ? "true" : "false") << ",\"coeff\":[";
|
|
47
|
+
for (size_t k = 0; k < row.terms.size(); ++k) {
|
|
48
|
+
if (k)
|
|
49
|
+
out << ',';
|
|
50
|
+
out << '[' << row.terms[k].column << ',' << row.terms[k].coefficient
|
|
51
|
+
<< ']';
|
|
52
|
+
}
|
|
53
|
+
out << "]}";
|
|
54
|
+
}
|
|
55
|
+
std::vector<std::string> keys(m.costs.size());
|
|
56
|
+
for (int i : m.variable_rows)
|
|
57
|
+
for (int j : m.domains[i])
|
|
58
|
+
keys[m.assignment[i * m.n + j]] =
|
|
59
|
+
"[\"x\"," + std::to_string(i) + ',' + std::to_string(j) + ']';
|
|
60
|
+
for (const auto &z : m.products) {
|
|
61
|
+
const auto &e = m.source_edges[z.e];
|
|
62
|
+
keys[z.index] = "[\"y\"," + std::to_string(e.i) + ',' +
|
|
63
|
+
std::to_string(e.k) + ',' + std::to_string(z.left) + ',' +
|
|
64
|
+
std::to_string(z.right) + ']';
|
|
65
|
+
}
|
|
66
|
+
for (size_t e = 0; e < m.source_totals.size(); ++e)
|
|
67
|
+
if (m.source_totals[e] >= 0)
|
|
68
|
+
keys[m.source_totals[e]] = "[\"ts\"," +
|
|
69
|
+
std::to_string(m.source_edges[e].i) + ',' +
|
|
70
|
+
std::to_string(m.source_edges[e].k) + ']';
|
|
71
|
+
for (size_t e = 0; e < m.target_totals.size(); ++e)
|
|
72
|
+
if (m.target_totals[e] >= 0)
|
|
73
|
+
keys[m.target_totals[e]] = "[\"tt\"," +
|
|
74
|
+
std::to_string(m.target_edges[e].i) + ',' +
|
|
75
|
+
std::to_string(m.target_edges[e].k) + ']';
|
|
76
|
+
out << "],\"keys\":[";
|
|
77
|
+
for (size_t i = 0; i < keys.size(); ++i) {
|
|
78
|
+
if (i)
|
|
79
|
+
out << ',';
|
|
80
|
+
out << keys[i];
|
|
81
|
+
}
|
|
82
|
+
out << "]}";
|
|
83
|
+
}
|
|
84
|
+
|
|
85
|
+
#if defined(__SIZEOF_INT128__)
|
|
86
|
+
inline void test_certificate_json(std::ostream &out,
|
|
87
|
+
const IntegerCertificate &certificate) {
|
|
88
|
+
out << "{\"valid\":true,\"scale\":" << certificate_scale
|
|
89
|
+
<< ",\"integer_box_bound_numerator\":" << decimal(certificate.numerator)
|
|
90
|
+
<< ",\"rounded_original_lattice_bound2\":" << certificate.bound2
|
|
91
|
+
<< ",\"bound2\":" << certificate.bound2 << ",\"dual\":";
|
|
92
|
+
test_array(out, certificate.dual);
|
|
93
|
+
out << '}';
|
|
94
|
+
}
|
|
95
|
+
#endif
|
|
96
|
+
} // namespace sparse_root_lp
|
|
97
|
+
} // namespace synkit_mapper
|
|
98
|
+
|
|
99
|
+
extern "C" const char *synkit_test_lp_model_json(int n, const int64_t *a,
|
|
100
|
+
const int64_t *b,
|
|
101
|
+
const int32_t *tr,
|
|
102
|
+
const int32_t *tp) {
|
|
103
|
+
using namespace synkit_mapper::sparse_root_lp;
|
|
104
|
+
static thread_local std::string text;
|
|
105
|
+
try {
|
|
106
|
+
auto model = build_model(test_problem(n, a, b, tr, tp), [] {});
|
|
107
|
+
if (!model)
|
|
108
|
+
throw std::invalid_argument("Invalid LP model");
|
|
109
|
+
std::ostringstream out;
|
|
110
|
+
test_model_json(out, *model);
|
|
111
|
+
text = out.str();
|
|
112
|
+
} catch (...) {
|
|
113
|
+
text = "{\"valid\":false}";
|
|
114
|
+
}
|
|
115
|
+
return text.c_str();
|
|
116
|
+
}
|
|
117
|
+
|
|
118
|
+
extern "C" const char *synkit_test_lp_incumbent_point_json(
|
|
119
|
+
int n, const int64_t *a, const int64_t *b, const int32_t *tr,
|
|
120
|
+
const int32_t *tp, const int32_t *mapping, int64_t cost,
|
|
121
|
+
double seconds) {
|
|
122
|
+
using namespace synkit_mapper;
|
|
123
|
+
using namespace synkit_mapper::sparse_root_lp;
|
|
124
|
+
static thread_local std::string text;
|
|
125
|
+
#if defined(__SIZEOF_INT128__)
|
|
126
|
+
try {
|
|
127
|
+
if (n < 1 || !mapping || !std::isfinite(seconds) || seconds < 0)
|
|
128
|
+
throw std::invalid_argument("Invalid seed point arguments");
|
|
129
|
+
Request request{};
|
|
130
|
+
request.seconds = seconds > 0 ? seconds : -1;
|
|
131
|
+
Budget budget(request);
|
|
132
|
+
auto check = [&] { budget.check(); };
|
|
133
|
+
auto problem = test_problem(n, a, b, tr, tp);
|
|
134
|
+
auto model = build_model(problem, check);
|
|
135
|
+
std::vector<int64_t> point;
|
|
136
|
+
if (!model || !embed_incumbent(problem, *model,
|
|
137
|
+
std::vector<int32_t>(mapping, mapping + n),
|
|
138
|
+
cost, point, check))
|
|
139
|
+
throw std::invalid_argument("Invalid incumbent point");
|
|
140
|
+
std::ostringstream out;
|
|
141
|
+
out << "{\"valid\":true,\"point\":";
|
|
142
|
+
test_array(out, point);
|
|
143
|
+
out << ",\"model\":";
|
|
144
|
+
test_model_json(out, *model);
|
|
145
|
+
#if defined(SYNKIT_MAPPER_WITH_ORTOOLS)
|
|
146
|
+
std::vector<double> initial_dual;
|
|
147
|
+
const bool dual_ready = make_initial_dual(*model, initial_dual, check);
|
|
148
|
+
out << std::setprecision(17);
|
|
149
|
+
out << ",\"initial_dual_ready\":" << (dual_ready ? "true" : "false");
|
|
150
|
+
if (dual_ready) {
|
|
151
|
+
out << ",\"initial_dual\":";
|
|
152
|
+
test_array(out, initial_dual);
|
|
153
|
+
out << ",\"initial_certificate\":";
|
|
154
|
+
test_certificate_json(out, certify_proposal(*model, initial_dual, check));
|
|
155
|
+
}
|
|
156
|
+
if (seconds > 0) {
|
|
157
|
+
PDLPProvider provider(model->costs, model->rows, model->constant, check);
|
|
158
|
+
provider.set_initial_primal(point, check, dual_ready ? &initial_dual : nullptr);
|
|
159
|
+
provider.solve(budget.remaining() * 0.8, cost, 2 * model->gcd);
|
|
160
|
+
auto certificate = certify_proposal(*model, provider.dual(), check);
|
|
161
|
+
out << ",\"certificate\":";
|
|
162
|
+
test_certificate_json(out, certificate);
|
|
163
|
+
out << ",\"provider_reason\":" << provider.reason;
|
|
164
|
+
}
|
|
165
|
+
#endif
|
|
166
|
+
out << '}';
|
|
167
|
+
text = out.str();
|
|
168
|
+
} catch (...) {
|
|
169
|
+
text = "{\"valid\":false}";
|
|
170
|
+
}
|
|
171
|
+
#else
|
|
172
|
+
(void)n; (void)a; (void)b; (void)tr; (void)tp; (void)mapping;
|
|
173
|
+
(void)cost; (void)seconds;
|
|
174
|
+
text = "{\"valid\":false,\"wide_arithmetic_available\":false}";
|
|
175
|
+
#endif
|
|
176
|
+
return text.c_str();
|
|
177
|
+
}
|
|
178
|
+
|
|
179
|
+
extern "C" const char *synkit_test_lp_integer_certificate_json(
|
|
180
|
+
int n, const int64_t *a, const int64_t *b, const int32_t *tr,
|
|
181
|
+
const int32_t *tp, const int64_t *dual, int count) {
|
|
182
|
+
using namespace synkit_mapper::sparse_root_lp;
|
|
183
|
+
static thread_local std::string text;
|
|
184
|
+
#if defined(__SIZEOF_INT128__)
|
|
185
|
+
try {
|
|
186
|
+
auto model = build_model(test_problem(n, a, b, tr, tp), [] {});
|
|
187
|
+
if (!model || count < 0 || size_t(count) != model->rows.size() ||
|
|
188
|
+
(count && !dual))
|
|
189
|
+
throw std::invalid_argument("Invalid LP certificate");
|
|
190
|
+
std::vector<int64_t> proposed;
|
|
191
|
+
if (count)
|
|
192
|
+
proposed.assign(dual, dual + count);
|
|
193
|
+
auto checked = evaluate_integer_dual(*model, proposed, [] {});
|
|
194
|
+
std::ostringstream out;
|
|
195
|
+
test_certificate_json(out, checked);
|
|
196
|
+
text = out.str();
|
|
197
|
+
} catch (...) {
|
|
198
|
+
text = "{\"valid\":false}";
|
|
199
|
+
}
|
|
200
|
+
#else
|
|
201
|
+
(void)n;
|
|
202
|
+
(void)a;
|
|
203
|
+
(void)b;
|
|
204
|
+
(void)tr;
|
|
205
|
+
(void)tp;
|
|
206
|
+
(void)dual;
|
|
207
|
+
(void)count;
|
|
208
|
+
text = "{\"valid\":false,\"wide_arithmetic_available\":false}";
|
|
209
|
+
#endif
|
|
210
|
+
return text.c_str();
|
|
211
|
+
}
|
|
212
|
+
|
|
213
|
+
extern "C" const char *
|
|
214
|
+
synkit_test_lp_default_certificate_json(int n, const int64_t *a,
|
|
215
|
+
const int64_t *b, const int32_t *tr,
|
|
216
|
+
const int32_t *tp, double seconds) {
|
|
217
|
+
using namespace synkit_mapper;
|
|
218
|
+
using namespace synkit_mapper::sparse_root_lp;
|
|
219
|
+
static thread_local std::string text;
|
|
220
|
+
#if defined(SYNKIT_MAPPER_WITH_ORTOOLS) && defined(__SIZEOF_INT128__)
|
|
221
|
+
try {
|
|
222
|
+
if (!std::isfinite(seconds) || seconds <= 0)
|
|
223
|
+
throw std::invalid_argument("Invalid LP budget");
|
|
224
|
+
Request request{};
|
|
225
|
+
request.seconds = seconds;
|
|
226
|
+
Budget budget(request);
|
|
227
|
+
auto check = [&] { budget.check(); };
|
|
228
|
+
auto model = build_model(test_problem(n, a, b, tr, tp), check);
|
|
229
|
+
if (!model)
|
|
230
|
+
throw std::invalid_argument("Invalid LP model");
|
|
231
|
+
PDLPProvider provider(model->costs, model->rows, model->constant, check);
|
|
232
|
+
provider.solve(budget.remaining() * 0.8);
|
|
233
|
+
auto checked = certify_proposal(*model, provider.dual(), check);
|
|
234
|
+
std::ostringstream out;
|
|
235
|
+
test_certificate_json(out, checked);
|
|
236
|
+
text = out.str();
|
|
237
|
+
text.pop_back();
|
|
238
|
+
text += ",\"available\":true,\"threads\":1,\"provider_reason\":" +
|
|
239
|
+
std::to_string(provider.reason) + ",\"primal_dimension\":" +
|
|
240
|
+
std::to_string(provider.primal().size()) +
|
|
241
|
+
",\"dual_dimension\":" + std::to_string(provider.dual().size()) +
|
|
242
|
+
",\"solver_status_is_not_proof\":true}";
|
|
243
|
+
} catch (...) {
|
|
244
|
+
text = "{\"available\":true,\"valid\":false}";
|
|
245
|
+
}
|
|
246
|
+
#else
|
|
247
|
+
(void)n;
|
|
248
|
+
(void)a;
|
|
249
|
+
(void)b;
|
|
250
|
+
(void)tr;
|
|
251
|
+
(void)tp;
|
|
252
|
+
(void)seconds;
|
|
253
|
+
text = "{\"available\":false,\"valid\":false}";
|
|
254
|
+
#endif
|
|
255
|
+
return text.c_str();
|
|
256
|
+
}
|
|
257
|
+
#endif // SYNKIT_MAPPER_TEST_HOOKS
|
|
258
|
+
|
|
259
|
+
#if defined(SYNKIT_MAPPER_TEST_HOOKS) && defined(__SIZEOF_INT128__)
|
|
260
|
+
extern "C" const char *synkit_test_lp_assignment_certificate_json(
|
|
261
|
+
int n, const int64_t *a, const int64_t *b, const int32_t *tr,
|
|
262
|
+
const int32_t *tp, const int64_t *dual, int count,
|
|
263
|
+
const int32_t *partial, const int32_t *seed) {
|
|
264
|
+
using namespace synkit_mapper;
|
|
265
|
+
using namespace synkit_mapper::sparse_root_lp;
|
|
266
|
+
static thread_local std::string text;
|
|
267
|
+
try {
|
|
268
|
+
auto model = build_model(test_problem(n, a, b, tr, tp), [] {});
|
|
269
|
+
if (!model || !partial || count < 0 || size_t(count) != model->rows.size() ||
|
|
270
|
+
(count && !dual)) throw std::invalid_argument("Invalid assignment oracle");
|
|
271
|
+
std::vector<int64_t> proposed;
|
|
272
|
+
if (count) proposed.assign(dual, dual + count);
|
|
273
|
+
std::vector<Wide> reduced;
|
|
274
|
+
auto box = evaluate_integer_dual(*model, proposed, [] {}, &reduced);
|
|
275
|
+
auto certificate = AssignmentCertificate::build(*model, box, reduced, [] {});
|
|
276
|
+
if (!certificate.ready) throw std::invalid_argument("Unavailable assignment oracle");
|
|
277
|
+
Perm mapping(partial, partial + n), used(n, 0);
|
|
278
|
+
for (int i = 0; i < n; ++i) {
|
|
279
|
+
int j = mapping[i];
|
|
280
|
+
if (j < -1 || (j >= 0 && (j >= n || used[j]++ || tr[i] != tp[j])))
|
|
281
|
+
throw std::invalid_argument("Invalid partial injection");
|
|
282
|
+
}
|
|
283
|
+
std::ostringstream out;
|
|
284
|
+
out << "{\"valid\":true,\"n\":" << n << ",\"m\":" << certificate.m
|
|
285
|
+
<< ",\"box_numerator\":" << decimal(box.numerator)
|
|
286
|
+
<< ",\"base_numerator\":" << decimal(certificate.base)
|
|
287
|
+
<< ",\"quantum\":" << decimal(certificate.quantum)
|
|
288
|
+
<< ",\"root_bound2\":" << certificate.root_bound2
|
|
289
|
+
<< ",\"conditional_bound2\":" << certificate.bound(mapping.data(), used.data())
|
|
290
|
+
<< ",\"rows\":";
|
|
291
|
+
test_array(out, certificate.rows);
|
|
292
|
+
out << ",\"columns\":"; test_array(out, certificate.columns);
|
|
293
|
+
out << ",\"penalties\":"; test_array(out, certificate.penalties);
|
|
294
|
+
out << ",\"assignment_reduced\":[";
|
|
295
|
+
for (size_t i = 0; i < reduced.size(); ++i) {
|
|
296
|
+
if (i) out << ',';
|
|
297
|
+
out << decimal(reduced[i]);
|
|
298
|
+
}
|
|
299
|
+
out << ']';
|
|
300
|
+
if (seed) {
|
|
301
|
+
std::vector<int> aa(a, a + n*n), bb(b, b + n*n), cr(n), cp(n), order(n),
|
|
302
|
+
pred(n*n, 0), best(n), rg, pg;
|
|
303
|
+
std::map<int32_t, int> types;
|
|
304
|
+
std::set<int> levels(aa.begin(), aa.end());
|
|
305
|
+
levels.insert(bb.begin(), bb.end());
|
|
306
|
+
for (int i=0;i<n;++i) {
|
|
307
|
+
cr[i]=types.emplace(tr[i],types.size()).first->second;
|
|
308
|
+
cp[i]=types.emplace(tp[i],types.size()).first->second;
|
|
309
|
+
order[i]=i;
|
|
310
|
+
}
|
|
311
|
+
auto twins = [&](const std::vector<int> &matrix, const int32_t *labels,
|
|
312
|
+
std::vector<int> &generators) {
|
|
313
|
+
for (int i=0;i<n;++i) for(int j=i+1;j<n;++j) {
|
|
314
|
+
if(labels[i]!=labels[j]) continue;
|
|
315
|
+
bool equal=true;
|
|
316
|
+
for(int k=0;k<n;++k)
|
|
317
|
+
if(k!=i && k!=j && matrix[i*n+k]!=matrix[j*n+k]) equal=false;
|
|
318
|
+
if(!equal) continue;
|
|
319
|
+
Perm g(n); std::iota(g.begin(),g.end(),0); std::swap(g[i],g[j]);
|
|
320
|
+
generators.insert(generators.end(),g.begin(),g.end());
|
|
321
|
+
}
|
|
322
|
+
};
|
|
323
|
+
twins(aa,tr,rg);twins(bb,tp,pg);
|
|
324
|
+
int best4=0;int64_t statistics[6]={};
|
|
325
|
+
int status=native_minimum_impl(n,types.size(),levels.size()-1,2.0,
|
|
326
|
+
aa.data(),bb.data(),cr.data(),cp.data(),order.data(),pred.data(),
|
|
327
|
+
pg.data(),pg.size()/n,rg.data(),rg.size()/n,seed,best.data(),&best4,
|
|
328
|
+
statistics,0,0,false,int(2*std::max(int64_t(0),certificate.root_bound2)),
|
|
329
|
+
nullptr,nullptr,nullptr,
|
|
330
|
+
+[](const int *mapping,const int *used,int,void *pointer) {
|
|
331
|
+
return static_cast<AssignmentCertificate *>(pointer)->bound(mapping,used);
|
|
332
|
+
},&certificate);
|
|
333
|
+
out << ",\"search_status\":" << status << ",\"minimum2\":" << best4/2
|
|
334
|
+
<< ",\"mapping\":";test_array(out,best);
|
|
335
|
+
}
|
|
336
|
+
out << '}';text=out.str();
|
|
337
|
+
} catch (const std::exception &e) {
|
|
338
|
+
text="{\"valid\":false}";
|
|
339
|
+
}
|
|
340
|
+
return text.c_str();
|
|
341
|
+
}
|
|
342
|
+
#endif
|
|
@@ -0,0 +1,137 @@
|
|
|
1
|
+
// Private to bridge.cpp; not a standalone translation unit.
|
|
2
|
+
namespace synkit_mapper {
|
|
3
|
+
namespace {
|
|
4
|
+
struct ReducedBlocks {
|
|
5
|
+
std::vector<int64_t> a, b;
|
|
6
|
+
int64_t offset = 0;
|
|
7
|
+
};
|
|
8
|
+
ReducedBlocks reduce_constant_blocks(const Problem &p, Budget &budget) {
|
|
9
|
+
const int n = p.n;
|
|
10
|
+
struct Block {
|
|
11
|
+
int64_t amin = INT64_MAX, amax = -1, bmin = INT64_MAX, bmax = -1;
|
|
12
|
+
};
|
|
13
|
+
std::map<int32_t, int> registry;
|
|
14
|
+
Perm tr(n), tp(n);
|
|
15
|
+
for (int i = 0; i < n; ++i) {
|
|
16
|
+
tr[i] = registry.emplace(p.types_r[i], registry.size()).first->second;
|
|
17
|
+
tp[i] = registry.emplace(p.types_p[i], registry.size()).first->second;
|
|
18
|
+
}
|
|
19
|
+
const int nt = registry.size();
|
|
20
|
+
Perm balance(nt, 0);
|
|
21
|
+
for (int i = 0; i < n; ++i) {
|
|
22
|
+
++balance[tr[i]];
|
|
23
|
+
--balance[tp[i]];
|
|
24
|
+
}
|
|
25
|
+
if (std::any_of(balance.begin(), balance.end(), [](int x) { return x != 0; }))
|
|
26
|
+
throw std::invalid_argument("Unbalanced reduction types");
|
|
27
|
+
std::vector<Block> blocks(nt * nt);
|
|
28
|
+
auto index = [&](int a, int b) {
|
|
29
|
+
if (a > b)
|
|
30
|
+
std::swap(a, b);
|
|
31
|
+
return a * nt + b;
|
|
32
|
+
};
|
|
33
|
+
for (int i = 0; i < n; ++i) {
|
|
34
|
+
budget.check();
|
|
35
|
+
for (int j = i + 1; j < n; ++j) {
|
|
36
|
+
auto &left = blocks[index(tr[i], tr[j])];
|
|
37
|
+
auto &right = blocks[index(tp[i], tp[j])];
|
|
38
|
+
left.amin = std::min(left.amin, p.a2[i * n + j]);
|
|
39
|
+
left.amax = std::max(left.amax, p.a2[i * n + j]);
|
|
40
|
+
right.bmin = std::min(right.bmin, p.b2[i * n + j]);
|
|
41
|
+
right.bmax = std::max(right.bmax, p.b2[i * n + j]);
|
|
42
|
+
}
|
|
43
|
+
}
|
|
44
|
+
ReducedBlocks result;
|
|
45
|
+
result.a.assign(n * n, 0);
|
|
46
|
+
result.b.assign(n * n, 0);
|
|
47
|
+
for (int i = 0; i < n; ++i) {
|
|
48
|
+
budget.check();
|
|
49
|
+
for (int j = i + 1; j < n; ++j) {
|
|
50
|
+
const auto &left = blocks[index(tr[i], tr[j])];
|
|
51
|
+
const auto &right = blocks[index(tp[i], tp[j])];
|
|
52
|
+
int64_t a = 0, b = 0;
|
|
53
|
+
if (left.bmin == left.bmax)
|
|
54
|
+
result.offset += std::abs(p.a2[i * n + j] - left.bmin);
|
|
55
|
+
else if (left.amin != left.amax)
|
|
56
|
+
a = p.a2[i * n + j] - std::min(left.amin, left.bmin);
|
|
57
|
+
if (right.bmin != right.bmax && right.amin == right.amax)
|
|
58
|
+
result.offset += std::abs(p.b2[i * n + j] - right.amin);
|
|
59
|
+
else if (right.bmin != right.bmax && right.amin != right.amax)
|
|
60
|
+
b = p.b2[i * n + j] - std::min(right.amin, right.bmin);
|
|
61
|
+
result.a[i * n + j] = result.a[j * n + i] = a;
|
|
62
|
+
result.b[i * n + j] = result.b[j * n + i] = b;
|
|
63
|
+
}
|
|
64
|
+
}
|
|
65
|
+
std::set<int64_t> levels(result.a.begin(), result.a.end());
|
|
66
|
+
levels.insert(result.b.begin(), result.b.end());
|
|
67
|
+
if (levels.size() > 16) {
|
|
68
|
+
// Removing constant-opposite blocks cannot enlarge the old alphabet.
|
|
69
|
+
// If centering would exceed the kernel's alphabet, omit centering only.
|
|
70
|
+
for (int i = 0; i < n; ++i) {
|
|
71
|
+
budget.check();
|
|
72
|
+
for (int j = i + 1; j < n; ++j) {
|
|
73
|
+
const auto &left = blocks[index(tr[i], tr[j])];
|
|
74
|
+
const auto &right = blocks[index(tp[i], tp[j])];
|
|
75
|
+
result.a[i * n + j] = result.a[j * n + i] =
|
|
76
|
+
(left.amin != left.amax && left.bmin != left.bmax) ? p.a2[i * n + j]
|
|
77
|
+
: 0;
|
|
78
|
+
result.b[i * n + j] = result.b[j * n + i] =
|
|
79
|
+
(right.amin != right.amax && right.bmin != right.bmax)
|
|
80
|
+
? p.b2[i * n + j]
|
|
81
|
+
: 0;
|
|
82
|
+
}
|
|
83
|
+
}
|
|
84
|
+
}
|
|
85
|
+
return result;
|
|
86
|
+
}
|
|
87
|
+
struct RestoreOriginalScore {
|
|
88
|
+
Statistics &s;
|
|
89
|
+
int64_t offset;
|
|
90
|
+
double preparation;
|
|
91
|
+
~RestoreOriginalScore() {
|
|
92
|
+
s.model_seconds += preparation;
|
|
93
|
+
if (s.minimum2 >= 0)
|
|
94
|
+
s.minimum2 += offset;
|
|
95
|
+
if (s.incumbent2 >= 0)
|
|
96
|
+
s.incumbent2 += offset;
|
|
97
|
+
if (s.lower_bound2 >= 0)
|
|
98
|
+
s.lower_bound2 += offset;
|
|
99
|
+
if (offset) {
|
|
100
|
+
std::array<int32_t, 1024> mapping;
|
|
101
|
+
int64_t cost = -1;
|
|
102
|
+
int proven = 0;
|
|
103
|
+
int n =
|
|
104
|
+
synkit_mapper_last_pmcd_witness(mapping.data(), 1024, &cost, &proven);
|
|
105
|
+
if (n > 0 && proven)
|
|
106
|
+
synkit_mapper_store_pmcd_witness(n, mapping.data(), cost + offset,
|
|
107
|
+
proven);
|
|
108
|
+
}
|
|
109
|
+
}
|
|
110
|
+
};
|
|
111
|
+
} // namespace
|
|
112
|
+
int solve_pabs(const Problem &p, const Request &r, Callback callback,
|
|
113
|
+
void *userdata, Statistics &s) {
|
|
114
|
+
// Only numeric proof uses the larger objective-equivalence group. Exact
|
|
115
|
+
// enumeration keeps the original chemical endpoint groups and class keys.
|
|
116
|
+
if (r.query != SYNKIT_MINIMUM_PROOF || p.n > 512)
|
|
117
|
+
return solve_pabs_original(p, r, callback, userdata, s);
|
|
118
|
+
synkit_mapper_clear_pmcd_witness();
|
|
119
|
+
const auto started = Clock::now();
|
|
120
|
+
Budget budget(r);
|
|
121
|
+
budget.check();
|
|
122
|
+
auto reduced = reduce_constant_blocks(p, budget);
|
|
123
|
+
budget.check();
|
|
124
|
+
Problem q = p;
|
|
125
|
+
q.a2 = reduced.a.data();
|
|
126
|
+
q.b2 = reduced.b.data();
|
|
127
|
+
// These are objective symmetries only: the raw chemical classes are never
|
|
128
|
+
// quotiented by a graph with removed cost-constant edges.
|
|
129
|
+
q.node_colors_r = q.node_colors_p = nullptr;
|
|
130
|
+
q.edge_colors_r = q.edge_colors_p = nullptr;
|
|
131
|
+
Request remaining = r;
|
|
132
|
+
if (r.seconds >= 0)
|
|
133
|
+
remaining.seconds = std::max(0.0, budget.remaining());
|
|
134
|
+
RestoreOriginalScore restore{s, reduced.offset, elapsed(started)};
|
|
135
|
+
return solve_pabs_original(q, remaining, callback, userdata, s);
|
|
136
|
+
}
|
|
137
|
+
} // namespace synkit_mapper
|