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
- synkit/Data/paracetamol.json.gz +1 -0
- synkit/Graph/Canon/__init__.py +16 -0
- synkit/Graph/Canon/_native/__init__.py +13 -0
- synkit/Graph/Canon/_native/build.py +93 -0
- synkit/Graph/Canon/_native/lib/synkit_canon.dll +0 -0
- synkit/Graph/Canon/_native/prepare.py +49 -0
- synkit/Graph/Canon/_native/runtime.py +140 -0
- synkit/Graph/Canon/_native/search.py +137 -0
- synkit/Graph/Canon/canon_algs.py +228 -0
- synkit/Graph/Canon/canon_graph.py +531 -0
- synkit/Graph/Canon/cpp/CMakeLists.txt +42 -0
- synkit/Graph/Canon/cpp/README.md +123 -0
- synkit/Graph/Canon/cpp/examples/canonical_graph.cpp +16 -0
- synkit/Graph/Canon/cpp/include/synkit_canon/canon.h +85 -0
- synkit/Graph/Canon/cpp/src/canonical.cpp +391 -0
- synkit/Graph/Canon/cpp/src/symmetry.h +83 -0
- synkit/Graph/Canon/cpp/tests/symmetry.cpp +93 -0
- synkit/Graph/Canon/exact.py +1020 -0
- synkit/Graph/Canon/exact_refinement.py +368 -0
- synkit/Graph/Canon/nauty.py +143 -0
- synkit/Graph/Context/__init__.py +0 -0
- synkit/Graph/Context/hier_context.py +244 -0
- synkit/Graph/Context/radius_expand.py +252 -0
- synkit/Graph/FG/__init__.py +19 -0
- synkit/Graph/FG/api.py +39 -0
- synkit/Graph/FG/audit.py +155 -0
- synkit/Graph/FG/catalog.py +919 -0
- synkit/Graph/FG/detector.py +288 -0
- synkit/Graph/FG/model.py +97 -0
- synkit/Graph/FG/recognizers.py +274 -0
- synkit/Graph/FG/ring_system.py +154 -0
- synkit/Graph/Feature/Descriptors/topology.py +857 -0
- synkit/Graph/Feature/Fingerprint/__init__.py +0 -0
- synkit/Graph/Feature/Fingerprint/wl_rxn_fps.py +222 -0
- synkit/Graph/Feature/__init__.py +5 -0
- synkit/Graph/Feature/graph_descriptors.py +323 -0
- synkit/Graph/Feature/graph_fps.py +96 -0
- synkit/Graph/Feature/graph_signature.py +239 -0
- synkit/Graph/Feature/hash_fps.py +133 -0
- synkit/Graph/Feature/morgan_fps.py +88 -0
- synkit/Graph/Feature/path_fps.py +81 -0
- synkit/Graph/Feature/wl_hash.py +134 -0
- synkit/Graph/Fusion/__init__.py +85 -0
- synkit/Graph/Fusion/candidate.py +559 -0
- synkit/Graph/Fusion/constructor.py +877 -0
- synkit/Graph/Fusion/identity.py +184 -0
- synkit/Graph/Fusion/interface.py +700 -0
- synkit/Graph/Fusion/search.py +241 -0
- synkit/Graph/Hyrogen/__init__.py +6 -0
- synkit/Graph/Hyrogen/_misc.py +591 -0
- synkit/Graph/Hyrogen/hcomplete.py +995 -0
- synkit/Graph/Hyrogen/hcomplete_legacy.py +368 -0
- synkit/Graph/Hyrogen/hcompletion_algorithms.py +713 -0
- synkit/Graph/Hyrogen/hextend.py +570 -0
- synkit/Graph/Hyrogen/hextend_legacy.py +215 -0
- synkit/Graph/ITS/__init__.py +4 -0
- synkit/Graph/ITS/its_builder.py +120 -0
- synkit/Graph/ITS/its_construction.py +719 -0
- synkit/Graph/ITS/its_decompose.py +572 -0
- synkit/Graph/ITS/its_destruction.py +331 -0
- synkit/Graph/ITS/its_expand.py +1251 -0
- synkit/Graph/ITS/its_relabel.py +187 -0
- synkit/Graph/ITS/its_reverter.py +356 -0
- synkit/Graph/ITS/normalize_aam.py +145 -0
- synkit/Graph/ITS/partial_its.py +238 -0
- synkit/Graph/ITS/rc_extractor.py +656 -0
- synkit/Graph/ITS/stereo.py +74 -0
- synkit/Graph/MTG/__init__.py +107 -0
- synkit/Graph/MTG/gluing.py +451 -0
- synkit/Graph/MTG/history.py +928 -0
- synkit/Graph/MTG/inventory.py +118 -0
- synkit/Graph/MTG/local.py +447 -0
- synkit/Graph/MTG/mcs_matcher.py +246 -0
- synkit/Graph/MTG/mtg.py +611 -0
- synkit/Graph/MTG/mtg_explore.py +74 -0
- synkit/Graph/MTG/observation.py +209 -0
- synkit/Graph/MTG/process.py +577 -0
- synkit/Graph/MTG/queries.py +66 -0
- synkit/Graph/MTG/realization.py +95 -0
- synkit/Graph/MTG/series_parallel.py +107 -0
- synkit/Graph/MTG/utils.py +424 -0
- synkit/Graph/Matcher/__init__.py +10 -0
- synkit/Graph/Matcher/approx_mcs.py +1264 -0
- synkit/Graph/Matcher/auto_est.py +736 -0
- synkit/Graph/Matcher/automorphism.py +314 -0
- synkit/Graph/Matcher/batch_cluster.py +224 -0
- synkit/Graph/Matcher/dedup_matches.py +247 -0
- synkit/Graph/Matcher/graph_cluster.py +191 -0
- synkit/Graph/Matcher/graph_matcher.py +312 -0
- synkit/Graph/Matcher/graph_morphism.py +421 -0
- synkit/Graph/Matcher/mcs_matcher.py +804 -0
- synkit/Graph/Matcher/multi_turbo_iso.py +186 -0
- synkit/Graph/Matcher/orbit.py +284 -0
- synkit/Graph/Matcher/partial_matcher.py +694 -0
- synkit/Graph/Matcher/sing.py +544 -0
- synkit/Graph/Matcher/subgraph_matcher.py +812 -0
- synkit/Graph/Matcher/turbo_iso.py +272 -0
- synkit/Graph/Matcher/wl_sel.py +537 -0
- synkit/Graph/Mech/__init__.py +26 -0
- synkit/Graph/Mech/conversion.py +1466 -0
- synkit/Graph/Mech/conversion_debug.py +237 -0
- synkit/Graph/Mech/electron_accounting.py +200 -0
- synkit/Graph/Mech/lwg_editor.py +406 -0
- synkit/Graph/Mech/lwg_ops.py +313 -0
- synkit/Graph/Morphism/__init__.py +99 -0
- synkit/Graph/Morphism/constraints.py +460 -0
- synkit/Graph/Morphism/llg.py +999 -0
- synkit/Graph/Morphism/morphism.py +349 -0
- synkit/Graph/Morphism/stereo.py +258 -0
- synkit/Graph/Morphism/stereo_morphism.py +383 -0
- synkit/Graph/Morphism/stereo_morphism_helpers.py +957 -0
- synkit/Graph/Morphism/stereo_morphism_types.py +117 -0
- synkit/Graph/Stereo/__init__.py +376 -0
- synkit/Graph/Stereo/_descriptor_core.py +207 -0
- synkit/Graph/Stereo/_descriptor_serialization.py +138 -0
- synkit/Graph/Stereo/canonical.py +648 -0
- synkit/Graph/Stereo/changes.py +964 -0
- synkit/Graph/Stereo/composition.py +391 -0
- synkit/Graph/Stereo/configured.py +946 -0
- synkit/Graph/Stereo/couplings.py +245 -0
- synkit/Graph/Stereo/descriptors.py +1030 -0
- synkit/Graph/Stereo/enumeration.py +597 -0
- synkit/Graph/Stereo/extended_descriptors.py +406 -0
- synkit/Graph/Stereo/global_configured.py +152 -0
- synkit/Graph/Stereo/global_stereo.py +304 -0
- synkit/Graph/Stereo/identity.py +648 -0
- synkit/Graph/Stereo/interchange.py +496 -0
- synkit/Graph/Stereo/legacy.py +460 -0
- synkit/Graph/Stereo/matching.py +899 -0
- synkit/Graph/Stereo/native.py +154 -0
- synkit/Graph/Stereo/orbits.py +668 -0
- synkit/Graph/Stereo/outcomes.py +99 -0
- synkit/Graph/Stereo/pairwise.py +350 -0
- synkit/Graph/Stereo/rdkit_adapter.py +662 -0
- synkit/Graph/Stereo/rdkit_identity.py +118 -0
- synkit/Graph/Stereo/rdkit_resonance.py +140 -0
- synkit/Graph/Stereo/reaction_interchange.py +266 -0
- synkit/Graph/Stereo/semantics.py +296 -0
- synkit/Graph/Stereo/supports.py +257 -0
- synkit/Graph/Stereo/wire.py +339 -0
- synkit/Graph/Wildcard/__init__.py +0 -0
- synkit/Graph/Wildcard/fuse_graph.py +156 -0
- synkit/Graph/Wildcard/graph_wc.py +303 -0
- synkit/Graph/Wildcard/its_merge.py +857 -0
- synkit/Graph/Wildcard/radwc.py +114 -0
- synkit/Graph/Wildcard/wc_matcher.py +576 -0
- synkit/Graph/Wildcard/wildcard.py +225 -0
- synkit/Graph/__init__.py +17 -0
- synkit/Graph/canon_graph.py +14 -0
- synkit/Graph/syn_graph.py +199 -0
- synkit/Graph/utils.py +324 -0
- synkit/IO/__init__.py +4 -0
- synkit/IO/chem_converter.py +1059 -0
- synkit/IO/combinatorial/__init__.py +8 -0
- synkit/IO/combinatorial/gml_to_graph.py +223 -0
- synkit/IO/combinatorial/graph_to_gml.py +280 -0
- synkit/IO/combinatorial/graph_to_smarts.py +186 -0
- synkit/IO/combinatorial/smarts_expander.py +147 -0
- synkit/IO/combinatorial/smarts_generalizer.py +133 -0
- synkit/IO/combinatorial/smarts_to_graph.py +179 -0
- synkit/IO/conversion.py +42 -0
- 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
- synkit/IO/nx_to_gml.py +209 -0
- synkit/IO/smiles_to_id.py +123 -0
- synkit/Mechanism/__init__.py +151 -0
- synkit/Mechanism/adapters.py +136 -0
- synkit/Mechanism/audit.py +323 -0
- synkit/Mechanism/benchmark.py +638 -0
- synkit/Mechanism/compatibility.py +13 -0
- synkit/Mechanism/drawing.py +85 -0
- synkit/Mechanism/electron_models.py +725 -0
- synkit/Mechanism/equivalence.py +521 -0
- synkit/Mechanism/evidence.py +262 -0
- synkit/Mechanism/interchange.py +141 -0
- synkit/Mechanism/model.py +918 -0
- synkit/Mechanism/neighbor_stereo.py +312 -0
- synkit/Mechanism/radical_data.py +740 -0
- synkit/Mechanism/replay.py +986 -0
- synkit/Mechanism/schema.py +264 -0
- synkit/Mechanism/stereo_state.py +416 -0
- synkit/Mechanism/symbols.py +91 -0
- synkit/Rule/Apply/__init__.py +35 -0
- 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
- synkit/Rule/Compose/__init__.py +106 -0
- synkit/Rule/Compose/_identity.py +43 -0
- synkit/Rule/Compose/composition.py +976 -0
- synkit/Rule/Compose/laws.py +439 -0
- synkit/Rule/Compose/search.py +771 -0
- synkit/Rule/Compose/synrule.py +170 -0
- synkit/Rule/Modify/__init__.py +0 -0
- synkit/Rule/Modify/implict_rule.py +56 -0
- synkit/Rule/Modify/longest_path.py +92 -0
- synkit/Rule/Modify/molecule_rule.py +115 -0
- synkit/Rule/Modify/prune_templates.py +78 -0
- synkit/Rule/Modify/rule_utils.py +194 -0
- synkit/Rule/Modify/strip_rule.py +97 -0
- synkit/Rule/__init__.py +28 -0
- synkit/Rule/generic_stereo.py +884 -0
- synkit/Rule/stereo_identity.py +271 -0
- synkit/Rule/syn_rule.py +1090 -0
- synkit/Synthesis/MSR/__init__.py +0 -0
- synkit/Synthesis/MSR/path_finder.py +239 -0
- synkit/Synthesis/Metrics/__init__.py +0 -0
- synkit/Synthesis/Metrics/_base.py +52 -0
- synkit/Synthesis/Metrics/_plot.py +129 -0
- synkit/Synthesis/Metrics/_ranking.py +179 -0
- synkit/Synthesis/RBL/__init__.py +80 -0
- synkit/Synthesis/RBL/engine.py +1249 -0
- synkit/Synthesis/RBL/matching.py +652 -0
- synkit/Synthesis/RBL/overlap.py +336 -0
- synkit/Synthesis/RBL/pipeline.py +376 -0
- synkit/Synthesis/RBL/policy.py +139 -0
- synkit/Synthesis/RBL/proof.py +370 -0
- synkit/Synthesis/RBL/reaction.py +506 -0
- synkit/Synthesis/RBL/state.py +169 -0
- synkit/Synthesis/RBL/validation.py +1060 -0
- synkit/Synthesis/Reactor/__init__.py +60 -0
- synkit/Synthesis/Reactor/core/__init__.py +1 -0
- synkit/Synthesis/Reactor/core/engine.py +967 -0
- synkit/Synthesis/Reactor/core/product.py +621 -0
- synkit/Synthesis/Reactor/core/rewrite.py +561 -0
- synkit/Synthesis/Reactor/core/strategy.py +44 -0
- synkit/Synthesis/Reactor/matching/__init__.py +1 -0
- synkit/Synthesis/Reactor/matching/mixin.py +920 -0
- synkit/Synthesis/Reactor/matching/policy.py +345 -0
- synkit/Synthesis/Reactor/matching/symmetry.py +309 -0
- synkit/Synthesis/Reactor/output/__init__.py +1 -0
- synkit/Synthesis/Reactor/output/deduplication.py +703 -0
- synkit/Synthesis/Reactor/output/policy.py +16 -0
- synkit/Synthesis/Reactor/output/serialization.py +485 -0
- synkit/Synthesis/Reactor/output/structural.py +893 -0
- synkit/Synthesis/Reactor/stereo/__init__.py +1 -0
- synkit/Synthesis/Reactor/stereo/assignment.py +35 -0
- synkit/Synthesis/Reactor/stereo/mixin.py +780 -0
- synkit/Synthesis/Reactor/variants/__init__.py +1 -0
- synkit/Synthesis/Reactor/variants/imbalanced.py +180 -0
- synkit/Synthesis/Reactor/variants/partial.py +84 -0
- synkit/Synthesis/Reactor/workflow/__init__.py +1 -0
- synkit/Synthesis/Reactor/workflow/batch.py +550 -0
- synkit/Synthesis/Reactor/workflow/benchmark.py +143 -0
- synkit/Synthesis/Reactor/workflow/postprocess.py +267 -0
- synkit/Synthesis/Reactor/workflow/rule_filter.py +210 -0
- synkit/Synthesis/__init__.py +0 -0
- synkit/Synthesis/reactor_utils.py +316 -0
- synkit/Utils/__init__.py +0 -0
- synkit/Utils/utils.py +172 -0
- synkit/Vis/__init__.py +91 -0
- synkit/Vis/crn/__init__.py +40 -0
- synkit/Vis/epd/__init__.py +20 -0
- synkit/Vis/epd/arrows.py +425 -0
- synkit/Vis/epd/chem.py +197 -0
- synkit/Vis/epd/constants.py +83 -0
- synkit/Vis/epd/layout.py +283 -0
- synkit/Vis/epd/mapping.py +51 -0
- synkit/Vis/epd/models.py +136 -0
- synkit/Vis/epd/render.py +543 -0
- synkit/Vis/epd/utils.py +108 -0
- synkit/Vis/epd/visualizer.py +811 -0
- synkit/Vis/graph_visualizer.py +375 -0
- synkit/Vis/its/__init__.py +19 -0
- synkit/Vis/its/drawer.py +615 -0
- synkit/Vis/its_drawer.py +35 -0
- synkit/Vis/molecule/__init__.py +31 -0
- synkit/Vis/molecule/drawer.py +563 -0
- synkit/Vis/molecule/reaction.py +285 -0
- synkit/Vis/molecule_drawer.py +33 -0
- synkit/Vis/mtg/__init__.py +17 -0
- synkit/Vis/mtg/drawer.py +769 -0
- synkit/Vis/mtg_drawer.py +34 -0
- synkit/Vis/pdf_writer.py +146 -0
- synkit/Vis/reaction/__init__.py +19 -0
- synkit/Vis/reaction/rule.py +141 -0
- synkit/Vis/reaction/rxn.py +532 -0
- synkit/Vis/reaction_drawer.py +41 -0
- synkit/Vis/space/__init__.py +17 -0
- synkit/Vis/space/chemical.py +80 -0
- synkit/Vis/space/embedding.py +87 -0
- synkit/Vis/vis_synedu/Vis/__init__.py +7 -0
- synkit/Vis/vis_synedu/Vis/dpo.py +862 -0
- synkit/Vis/vis_synedu/rxn_vis.py +377 -0
- synkit/Vis/vis_synedu/vis.py +501 -0
- synkit/Vis/visual_drawer.py +215 -0
- synkit/Vis/visual_model.py +520 -0
- synkit/__init__.py +3 -0
- synkit/_native.py +91 -0
- synkit/examples.py +50 -0
- synkit/version.py +23 -0
- synkit-1.6.5.dist-info/METADATA +156 -0
- synkit-1.6.5.dist-info/RECORD +636 -0
- synkit-1.6.5.dist-info/WHEEL +4 -0
- synkit-1.6.5.dist-info/licenses/LICENSE +21 -0
- synkit-1.6.5.dist-info/licenses/synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/COPYRIGHT +44 -0
- synkit-1.6.5.dist-info/licenses/synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/LICENSE-2.0.txt +202 -0
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@@ -0,0 +1,58 @@
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cmake_minimum_required(VERSION 3.20)
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project(synkit_crn VERSION 1.6.5 LANGUAGES CXX)
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option(SYNKIT_CRN_EXACT "Build exact Boost-backed CRN analysis" ON)
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if(SYNKIT_CRN_EXACT)
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find_path(SYNKIT_CRN_BOOST_INCLUDE_DIR boost/multiprecision/cpp_int.hpp
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HINTS "$ENV{BOOST_INCLUDE_DIR}" "$ENV{BOOST_ROOT}"
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PATH_SUFFIXES include)
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if(NOT SYNKIT_CRN_BOOST_INCLUDE_DIR)
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message(FATAL_ERROR "CRN exact analysis requires Boost headers. Set BOOST_INCLUDE_DIR to the directory containing boost/.")
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endif()
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endif()
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add_library(synkit_crn SHARED closure.cpp structural.cpp)
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if(SYNKIT_CRN_EXACT)
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target_sources(synkit_crn PRIVATE semiflows.cpp algebra.cpp pathway.cpp symmetry.cpp)
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target_include_directories(synkit_crn PRIVATE "${SYNKIT_CRN_BOOST_INCLUDE_DIR}")
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endif()
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target_compile_features(synkit_crn PRIVATE cxx_std_17)
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set_target_properties(synkit_crn PROPERTIES
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CXX_EXTENSIONS OFF
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WINDOWS_EXPORT_ALL_SYMBOLS ON
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POSITION_INDEPENDENT_CODE ON)
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set_property(TARGET synkit_crn APPEND PROPERTY LINK_DEPENDS
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"${CMAKE_CURRENT_SOURCE_DIR}/CMakeLists.txt"
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"${CMAKE_CURRENT_SOURCE_DIR}/write_manifest.cmake")
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if(MSVC)
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target_compile_definitions(synkit_crn PRIVATE NOMINMAX WIN32_LEAN_AND_MEAN)
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set_property(TARGET synkit_crn PROPERTY MSVC_RUNTIME_LIBRARY
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"MultiThreaded$<$<CONFIG:Debug>:Debug>")
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elseif(MINGW)
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target_link_options(synkit_crn PRIVATE -static)
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endif()
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set(boost_version null)
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36
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if(SYNKIT_CRN_EXACT)
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37
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file(STRINGS "${SYNKIT_CRN_BOOST_INCLUDE_DIR}/boost/version.hpp" boost_version
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REGEX "^#define BOOST_VERSION [0-9]+$")
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string(REGEX REPLACE ".* ([0-9]+)$" "\\1" boost_version "${boost_version}")
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endif()
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file(GENERATE OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/crn-build.json" CONTENT
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"{\"compiler\":\"${CMAKE_CXX_COMPILER_ID} ${CMAKE_CXX_COMPILER_VERSION}\",\"compiler_path\":\"${CMAKE_CXX_COMPILER}\",\"boost_version\":${boost_version}}\n")
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add_custom_command(TARGET synkit_crn POST_BUILD
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COMMAND "${CMAKE_COMMAND}"
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"-DLIBRARY_FILE=$<TARGET_FILE:synkit_crn>"
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"-DSOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR}"
|
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"-DBUILD_METADATA=${CMAKE_CURRENT_BINARY_DIR}/crn-build.json"
|
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49
|
+
"-DEXACT_ENABLED=${SYNKIT_CRN_EXACT}"
|
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50
|
+
-P "${CMAKE_CURRENT_SOURCE_DIR}/write_manifest.cmake"
|
|
51
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+
VERBATIM)
|
|
52
|
+
|
|
53
|
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install(TARGETS synkit_crn
|
|
54
|
+
LIBRARY DESTINATION synkit/CRN/lib
|
|
55
|
+
RUNTIME DESTINATION synkit/CRN/lib)
|
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56
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install(FILES
|
|
57
|
+
"$<TARGET_FILE_DIR:synkit_crn>/$<TARGET_FILE_PREFIX:synkit_crn>$<TARGET_FILE_BASE_NAME:synkit_crn>.json"
|
|
58
|
+
DESTINATION synkit/CRN/lib)
|
|
@@ -0,0 +1,46 @@
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1
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#include "exact.h"
|
|
2
|
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#include <map>
|
|
3
|
+
#include <set>
|
|
4
|
+
#include <functional>
|
|
5
|
+
using namespace crn_exact;
|
|
6
|
+
extern "C" {
|
|
7
|
+
int synkit_crn_algebra_abi(){return 1;}
|
|
8
|
+
int synkit_crn_matrix(std::size_t n,std::size_t m,const std::int64_t* input,int kernels,double seconds,char** output){
|
|
9
|
+
if(!output || !std::isfinite(seconds)||seconds<=0||seconds>1e9)return 2;*output=nullptr;Budget budget(seconds);
|
|
10
|
+
try{
|
|
11
|
+
Matrix s(n,std::vector<Rat>(m)),t(m,std::vector<Rat>(n));
|
|
12
|
+
for(std::size_t i=0;i<n;++i){budget.check();for(std::size_t j=0;j<m;++j)s[i][j]=t[j][i]=input[i*m+j];}
|
|
13
|
+
std::size_t rank=0;std::vector<std::vector<Int>> left,right;
|
|
14
|
+
if(kernels&1)left=kernel(t,n,budget,rank);else{auto copy=s;rank=rref(copy,m,budget).size();}
|
|
15
|
+
if(kernels&2){std::size_t ignored;right=kernel(s,m,budget,ignored);}
|
|
16
|
+
std::ostringstream out;out<<"{\"termination_reason\":\"complete\",\"rank\":"<<rank<<",\"left\":";matrix_json(out,left);out<<",\"right\":";matrix_json(out,right);out<<'}';return output_json(out.str(),output);
|
|
17
|
+
}catch(const Limit& l){return output_json(std::string("{\"termination_reason\":\"")+l.reason+"\"}",output);}catch(...){return 2;}
|
|
18
|
+
}
|
|
19
|
+
int synkit_crn_crnt(std::size_t n,std::size_t m,const std::int64_t* pre,const std::int64_t* post,double seconds,char** output){
|
|
20
|
+
if(!output || !std::isfinite(seconds)||seconds<=0||seconds>1e9)return 2;*output=nullptr;Budget budget(seconds);
|
|
21
|
+
try{
|
|
22
|
+
std::map<std::vector<std::int64_t>,std::size_t> index;std::vector<std::vector<std::int64_t>> complexes;
|
|
23
|
+
std::vector<std::pair<std::size_t,std::size_t>> arrows;
|
|
24
|
+
auto intern=[&](const std::int64_t* data,std::size_t j){std::vector<std::int64_t> column(n);for(std::size_t i=0;i<n;++i)column[i]=data[i*m+j];auto found=index.find(column);if(found!=index.end())return found->second;std::size_t id=complexes.size();index[column]=id;complexes.push_back(std::move(column));return id;};
|
|
25
|
+
Matrix vectors(m,std::vector<Rat>(n));
|
|
26
|
+
for(std::size_t j=0;j<m;++j){budget.check();auto a=intern(pre,j);auto b=intern(post,j);arrows.emplace_back(a,b);for(std::size_t i=0;i<n;++i)vectors[j][i]=Int(post[i*m+j])-Int(pre[i*m+j]);}
|
|
27
|
+
auto copy=vectors;std::size_t rank=rref(copy,n,budget).size(), count=complexes.size();
|
|
28
|
+
std::vector<std::vector<std::size_t>> adj(count),rev(count),undirected(count);
|
|
29
|
+
std::set<std::pair<std::size_t,std::size_t>> edges(arrows.begin(),arrows.end());
|
|
30
|
+
for(auto edge:edges){adj[edge.first].push_back(edge.second);rev[edge.second].push_back(edge.first);undirected[edge.first].push_back(edge.second);undirected[edge.second].push_back(edge.first);}
|
|
31
|
+
std::vector<int> component(count,-1),scc(count,-1);std::vector<std::vector<std::size_t>> classes;std::vector<std::size_t> order;std::vector<bool> seen(count,false);
|
|
32
|
+
std::function<void(std::size_t)> visit=[&](std::size_t v){budget.check();seen[v]=true;for(auto w:adj[v])if(!seen[w])visit(w);order.push_back(v);};
|
|
33
|
+
for(std::size_t v=0;v<count;++v)if(!seen[v])visit(v);
|
|
34
|
+
std::function<void(std::size_t,int)> assign=[&](std::size_t v,int c){budget.check();scc[v]=c;for(auto w:rev[v])if(scc[w]<0)assign(w,c);};
|
|
35
|
+
int sc=0;for(auto it=order.rbegin();it!=order.rend();++it)if(scc[*it]<0)assign(*it,sc++);
|
|
36
|
+
for(std::size_t v=0;v<count;++v)if(component[v]<0){int c=classes.size();classes.push_back({});std::vector<std::size_t> stack{v};component[v]=c;while(!stack.empty()){budget.check();auto x=stack.back();stack.pop_back();classes.back().push_back(x);for(auto w:undirected[x])if(component[w]<0){component[w]=c;stack.push_back(w);}}std::sort(classes.back().begin(),classes.back().end());}
|
|
37
|
+
std::vector<int> terminal(sc,1);for(auto edge:edges)if(scc[edge.first]!=scc[edge.second])terminal[scc[edge.first]]=0;
|
|
38
|
+
std::vector<int> deficiencies,terminal_counts;bool weak=true,reversible=true;
|
|
39
|
+
for(auto edge:edges)if(!edges.count({edge.second,edge.first}))reversible=false;
|
|
40
|
+
for(std::size_t c=0;c<classes.size();++c){Matrix local;std::set<int> strong;for(auto v:classes[c])strong.insert(scc[v]);if(strong.size()!=1)weak=false;
|
|
41
|
+
for(std::size_t j=0;j<m;++j)if(component[arrows[j].first]==int(c))local.push_back(vectors[j]);
|
|
42
|
+
auto r=rref(local,n,budget).size();deficiencies.push_back(int(classes[c].size())-1-int(r));int terminals=0;for(auto k:strong)terminals+=terminal[k];terminal_counts.push_back(terminals);}
|
|
43
|
+
std::ostringstream out;out<<"{\"termination_reason\":\"complete\",\"rank\":"<<rank<<",\"n_species\":"<<n<<",\"n_reactions\":"<<m<<",\"n_complexes\":"<<count<<",\"n_linkage_classes\":"<<classes.size()<<",\"n_terminal_strong_linkage_classes\":"<<std::count(terminal.begin(),terminal.end(),1)<<",\"deficiency\":"<<int(count)-int(classes.size())-int(rank)<<",\"is_weakly_reversible\":"<<(weak?"true":"false")<<",\"is_reversible\":"<<(reversible?"true":"false")<<",\"linkage_class_deficiencies\":";vector_json(out,deficiencies);out<<",\"terminal_counts\":";vector_json(out,terminal_counts);out<<",\"complex_coefficients\":";matrix_json(out,complexes);out<<'}';return output_json(out.str(),output);
|
|
44
|
+
}catch(const Limit& l){return output_json(std::string("{\"termination_reason\":\"")+l.reason+"\"}",output);}catch(...){return 2;}
|
|
45
|
+
}
|
|
46
|
+
}
|
|
@@ -0,0 +1,29 @@
|
|
|
1
|
+
// Exact Boolean incidence closure. Coefficients remain in the Python model.
|
|
2
|
+
#include <cstdint>
|
|
3
|
+
#include <cstddef>
|
|
4
|
+
#include <cstdlib>
|
|
5
|
+
extern "C" {
|
|
6
|
+
int synkit_crn_abi() { return 1; }
|
|
7
|
+
void synkit_crn_free_text(void* pointer) { std::free(pointer); }
|
|
8
|
+
int synkit_crn_closure(std::size_t words, std::size_t transitions,
|
|
9
|
+
const std::uint64_t* trigger, const std::uint64_t* required,
|
|
10
|
+
std::uint64_t* current) {
|
|
11
|
+
bool changed = true;
|
|
12
|
+
while (changed) {
|
|
13
|
+
changed = false;
|
|
14
|
+
for (std::size_t t=0; t<transitions; ++t) {
|
|
15
|
+
bool hit=false, satisfied=false;
|
|
16
|
+
for (std::size_t w=0; w<words; ++w) {
|
|
17
|
+
hit |= bool(trigger[t*words+w] & current[w]);
|
|
18
|
+
satisfied |= bool(required[t*words+w] & current[w]);
|
|
19
|
+
}
|
|
20
|
+
if (hit && !satisfied) {
|
|
21
|
+
for (std::size_t w=0; w<words; ++w)
|
|
22
|
+
current[w] &= ~trigger[t*words+w];
|
|
23
|
+
changed=true;
|
|
24
|
+
}
|
|
25
|
+
}
|
|
26
|
+
}
|
|
27
|
+
return 0;
|
|
28
|
+
}
|
|
29
|
+
}
|
synkit/CRN/cpp/exact.h
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
1
|
+
#ifndef SYNKIT_CRN_EXACT_H
|
|
2
|
+
#define SYNKIT_CRN_EXACT_H
|
|
3
|
+
#include <boost/multiprecision/cpp_int.hpp>
|
|
4
|
+
#include <boost/rational.hpp>
|
|
5
|
+
#include <algorithm>
|
|
6
|
+
#include <chrono>
|
|
7
|
+
#include <cmath>
|
|
8
|
+
#include <cstdint>
|
|
9
|
+
#include <cstdlib>
|
|
10
|
+
#include <cstring>
|
|
11
|
+
#include <sstream>
|
|
12
|
+
#include <vector>
|
|
13
|
+
namespace crn_exact {
|
|
14
|
+
using Int=boost::multiprecision::cpp_int;
|
|
15
|
+
using Rat=boost::rational<Int>;
|
|
16
|
+
using Matrix=std::vector<std::vector<Rat>>;
|
|
17
|
+
using Clock=std::chrono::steady_clock;
|
|
18
|
+
struct Limit { const char* reason; };
|
|
19
|
+
struct Budget {
|
|
20
|
+
Clock::time_point end;
|
|
21
|
+
explicit Budget(double seconds): end(Clock::now()+std::chrono::duration_cast<Clock::duration>(std::chrono::duration<double>(seconds))) {}
|
|
22
|
+
void check() const { if (Clock::now()>=end) throw Limit{"time_limit"}; }
|
|
23
|
+
};
|
|
24
|
+
inline Int gcd(Int a, Int b) { if(a<0)a=-a;if(b<0)b=-b;while(b!=0){Int r=a%b;a=std::move(b);b=std::move(r);}return a; }
|
|
25
|
+
inline std::vector<Int> primitive(const std::vector<Rat>& row) {
|
|
26
|
+
Int scale=1;for(const auto& v:row){Int d=v.denominator();scale=scale/gcd(scale,d)*d;}
|
|
27
|
+
std::vector<Int> out;Int divisor=0;
|
|
28
|
+
for(const auto& v:row){Int x=v.numerator()*(scale/v.denominator());divisor=gcd(divisor,x);out.push_back(std::move(x));}
|
|
29
|
+
if(divisor>1)for(auto& x:out)x/=divisor;
|
|
30
|
+
for(const auto& x:out)if(x!=0){if(x<0)for(auto& y:out)y=-y;break;}
|
|
31
|
+
return out;
|
|
32
|
+
}
|
|
33
|
+
inline std::vector<std::size_t> rref(Matrix& matrix,std::size_t columns,const Budget& budget) {
|
|
34
|
+
std::vector<std::size_t> pivots;std::size_t r=0;
|
|
35
|
+
for(std::size_t c=0;c<columns && r<matrix.size();++c){
|
|
36
|
+
budget.check();std::size_t p=r;while(p<matrix.size() && matrix[p][c]==0)++p;
|
|
37
|
+
if(p==matrix.size())continue;std::swap(matrix[r],matrix[p]);Rat pivot=matrix[r][c];
|
|
38
|
+
for(std::size_t j=c;j<columns;++j)matrix[r][j]/=pivot;
|
|
39
|
+
for(std::size_t i=0;i<matrix.size();++i){budget.check();if(i==r || matrix[i][c]==0)continue;Rat factor=matrix[i][c];
|
|
40
|
+
for(std::size_t j=c;j<columns;++j)matrix[i][j]-=factor*matrix[r][j];}
|
|
41
|
+
pivots.push_back(c);++r;
|
|
42
|
+
}
|
|
43
|
+
return pivots;
|
|
44
|
+
}
|
|
45
|
+
inline std::vector<std::vector<Int>> kernel(Matrix matrix,std::size_t columns,const Budget& budget,std::size_t& rank) {
|
|
46
|
+
auto pivots=rref(matrix,columns,budget);rank=pivots.size();std::vector<std::vector<Int>> out;
|
|
47
|
+
for(std::size_t c=0;c<columns;++c){budget.check();if(std::find(pivots.begin(),pivots.end(),c)!=pivots.end())continue;
|
|
48
|
+
std::vector<Rat> row(columns);row[c]=1;for(std::size_t r=0;r<pivots.size();++r)row[pivots[r]]=-matrix[r][c];out.push_back(primitive(row));}
|
|
49
|
+
return out;
|
|
50
|
+
}
|
|
51
|
+
template<class T> inline void vector_json(std::ostream& out,const std::vector<T>& row){out<<'[';for(std::size_t i=0;i<row.size();++i){if(i)out<<',';out<<row[i];}out<<']';}
|
|
52
|
+
template<class T> inline void matrix_json(std::ostream& out,const std::vector<std::vector<T>>& rows){out<<'[';for(std::size_t i=0;i<rows.size();++i){if(i)out<<',';vector_json(out,rows[i]);}out<<']';}
|
|
53
|
+
inline int output_json(const std::string& text,char** output){auto* p=static_cast<char*>(std::malloc(text.size()+1));if(!p)return 2;std::memcpy(p,text.c_str(),text.size()+1);*output=p;return 0;}
|
|
54
|
+
}
|
|
55
|
+
#endif
|
|
@@ -0,0 +1,46 @@
|
|
|
1
|
+
#include "exact.h"
|
|
2
|
+
#include <deque>
|
|
3
|
+
#include <unordered_set>
|
|
4
|
+
using namespace crn_exact;
|
|
5
|
+
namespace {
|
|
6
|
+
struct Node { std::vector<Int> marking; std::size_t parent, transition, depth; };
|
|
7
|
+
std::string key(const std::vector<Int>& marking){std::ostringstream out;for(const auto& x:marking)out<<x<<';';return out.str();}
|
|
8
|
+
}
|
|
9
|
+
extern "C" {
|
|
10
|
+
int synkit_crn_pathway_abi(){return 1;}
|
|
11
|
+
int synkit_crn_pathway(std::size_t n,std::size_t m,const std::int64_t* pre,const std::int64_t* post,
|
|
12
|
+
const std::int64_t* initial,const std::int64_t* exact,const std::int64_t* atleast,
|
|
13
|
+
std::size_t max_states,std::size_t max_depth,double seconds,int qualitative,char** output){
|
|
14
|
+
if(!output||!std::isfinite(seconds)||seconds<=0||seconds>1e9||!max_states)return 2;*output=nullptr;Budget budget(seconds);
|
|
15
|
+
std::string status="inconclusive",reason="time_limit";std::size_t explored=0,deepest=0;bool exhaustive=false,limited=false;
|
|
16
|
+
std::vector<std::size_t> certificate;
|
|
17
|
+
try{
|
|
18
|
+
auto goal=[&](const std::vector<Int>& marking){for(std::size_t i=0;i<n;++i)if((exact[i]>=0 && marking[i]!=exact[i]) || marking[i]<atleast[i])return false;return true;};
|
|
19
|
+
std::vector<Node> nodes;Node first;first.parent=std::size_t(-1);first.depth=0;for(std::size_t i=0;i<n;++i)first.marking.push_back(initial[i]);
|
|
20
|
+
if(goal(first.marking)){status="realizable";reason="certificate";}
|
|
21
|
+
else{
|
|
22
|
+
nodes.push_back(std::move(first));std::deque<std::size_t> queue{0};std::unordered_set<std::string> seen{key(nodes[0].marking)};bool found=false;
|
|
23
|
+
while(!queue.empty()&&!found){
|
|
24
|
+
budget.check();if(explored>=max_states)throw Limit{"state_limit"};auto index=queue.front();queue.pop_front();
|
|
25
|
+
// Copy: adding successors may reallocate the node vector.
|
|
26
|
+
Node current=nodes[index];++explored;deepest=std::max(deepest,current.depth);
|
|
27
|
+
for(std::size_t t=0;t<m;++t){
|
|
28
|
+
budget.check();bool enabled=true;for(std::size_t i=0;i<n;++i)if(current.marking[i]<(qualitative?(pre[i*m+t]>0?1:0):pre[i*m+t])){enabled=false;break;}
|
|
29
|
+
if(!enabled)continue;if(current.depth>=max_depth){limited=true;continue;}
|
|
30
|
+
Node child;child.parent=index;child.transition=t;child.depth=current.depth+1;child.marking=current.marking;
|
|
31
|
+
for(std::size_t i=0;i<n;++i){if(qualitative){if(post[i*m+t]>0)child.marking[i]=1;}else child.marking[i]+=Int(post[i*m+t])-Int(pre[i*m+t]);}
|
|
32
|
+
if(goal(child.marking)){
|
|
33
|
+
certificate.push_back(t);auto p=index;while(nodes[p].parent!=std::size_t(-1)){certificate.push_back(nodes[p].transition);p=nodes[p].parent;}std::reverse(certificate.begin(),certificate.end());
|
|
34
|
+
deepest=std::max(deepest,child.depth);status="realizable";reason="certificate";found=true;break;
|
|
35
|
+
}
|
|
36
|
+
auto signature=key(child.marking);if(seen.insert(signature).second){
|
|
37
|
+
if(nodes.size()>=max_states*16)throw Limit{"frontier_limit"};queue.push_back(nodes.size());nodes.push_back(std::move(child));}
|
|
38
|
+
}
|
|
39
|
+
}
|
|
40
|
+
if(!found){status=limited?"inconclusive":"unrealizable";reason=limited?"depth_limit":"exhausted";exhaustive=!limited;}
|
|
41
|
+
}
|
|
42
|
+
}catch(const Limit& limit){reason=limit.reason;status="inconclusive";certificate.clear();}catch(const std::bad_alloc&){reason="allocation_failure";}catch(...){return 2;}
|
|
43
|
+
std::ostringstream out;out<<"{\"status\":\""<<status<<"\",\"termination_reason\":\""<<reason<<"\",\"explored_states\":"<<explored<<",\"max_depth_reached\":"<<deepest<<",\"exhaustive\":"<<(exhaustive?"true":"false")<<",\"certificate\":";
|
|
44
|
+
if(status=="realizable")vector_json(out,certificate);else out<<"null";out<<'}';return output_json(out.str(),output);
|
|
45
|
+
}
|
|
46
|
+
}
|
|
@@ -0,0 +1,209 @@
|
|
|
1
|
+
// Exact nonnegative cone generators by Farkas elimination.
|
|
2
|
+
// Boost.Multiprecision is header-only; coefficients have arbitrary precision.
|
|
3
|
+
#include <boost/multiprecision/cpp_int.hpp>
|
|
4
|
+
#include <algorithm>
|
|
5
|
+
#include <chrono>
|
|
6
|
+
#include <cmath>
|
|
7
|
+
#include <cstdint>
|
|
8
|
+
#include <cstdlib>
|
|
9
|
+
#include <cstring>
|
|
10
|
+
#include <limits>
|
|
11
|
+
#include <sstream>
|
|
12
|
+
#include <stdexcept>
|
|
13
|
+
#include <string>
|
|
14
|
+
#include <vector>
|
|
15
|
+
|
|
16
|
+
namespace {
|
|
17
|
+
using Integer = boost::multiprecision::cpp_int;
|
|
18
|
+
using Clock = std::chrono::steady_clock;
|
|
19
|
+
struct Limit { const char* reason; };
|
|
20
|
+
struct Row {
|
|
21
|
+
std::vector<Integer> values;
|
|
22
|
+
std::vector<std::uint64_t> support;
|
|
23
|
+
std::size_t support_size = 0;
|
|
24
|
+
};
|
|
25
|
+
struct Search {
|
|
26
|
+
std::size_t n, columns, max_rows, max_results, max_bits;
|
|
27
|
+
std::uint64_t max_candidates, candidates = 0;
|
|
28
|
+
std::size_t peak_rows = 0, eliminated = 0;
|
|
29
|
+
Clock::time_point deadline;
|
|
30
|
+
void check() const {
|
|
31
|
+
if (Clock::now() >= deadline) throw Limit{"time_limit"};
|
|
32
|
+
}
|
|
33
|
+
bool full_rank(const std::int64_t* matrix) const {
|
|
34
|
+
if (n > columns) return false;
|
|
35
|
+
constexpr std::int64_t prime = 1000003;
|
|
36
|
+
std::vector<std::vector<std::int64_t>> work(n, std::vector<std::int64_t>(columns));
|
|
37
|
+
for (std::size_t i=0; i<n; ++i) {
|
|
38
|
+
check();
|
|
39
|
+
for (std::size_t j=0; j<columns; ++j) {
|
|
40
|
+
auto v = matrix[i*columns+j] % prime;
|
|
41
|
+
work[i][j] = v < 0 ? v+prime : v;
|
|
42
|
+
}
|
|
43
|
+
}
|
|
44
|
+
std::size_t rank=0;
|
|
45
|
+
for (std::size_t col=0; col<columns && rank<n; ++col) {
|
|
46
|
+
check();
|
|
47
|
+
std::size_t pivot=rank;
|
|
48
|
+
while (pivot<n && work[pivot][col]==0) ++pivot;
|
|
49
|
+
if (pivot==n) continue;
|
|
50
|
+
std::swap(work[pivot], work[rank]);
|
|
51
|
+
std::int64_t inverse=1, power=prime-2, base=work[rank][col];
|
|
52
|
+
while (power) { if (power&1) inverse=(inverse*base)%prime; base=(base*base)%prime; power>>=1; }
|
|
53
|
+
for (std::size_t j=col; j<columns; ++j) work[rank][j]=(work[rank][j]*inverse)%prime;
|
|
54
|
+
for (std::size_t i=rank+1; i<n; ++i) {
|
|
55
|
+
check();
|
|
56
|
+
auto factor=work[i][col];
|
|
57
|
+
if (!factor) continue;
|
|
58
|
+
for (std::size_t j=col; j<columns; ++j)
|
|
59
|
+
work[i][j]=(work[i][j] - factor*work[rank][j]%prime + prime)%prime;
|
|
60
|
+
}
|
|
61
|
+
++rank;
|
|
62
|
+
}
|
|
63
|
+
return rank==n;
|
|
64
|
+
}
|
|
65
|
+
void normalize(Row& row) const {
|
|
66
|
+
Integer g = 0;
|
|
67
|
+
for (std::size_t i=0; i<n; ++i) {
|
|
68
|
+
check();
|
|
69
|
+
if (row.values[i] != 0) {
|
|
70
|
+
if (max_bits && boost::multiprecision::msb(row.values[i]) >= max_bits)
|
|
71
|
+
throw Limit{"coefficient_limit"};
|
|
72
|
+
Integer b = row.values[i];
|
|
73
|
+
while (b != 0) { Integer r = g % b; g = std::move(b); b = std::move(r); }
|
|
74
|
+
if (g == 1) break;
|
|
75
|
+
}
|
|
76
|
+
}
|
|
77
|
+
if (g > 1) for (auto& v: row.values) { check(); v /= g; }
|
|
78
|
+
row.support.assign((n+63)/64, 0);
|
|
79
|
+
row.support_size = 0;
|
|
80
|
+
for (std::size_t i=0; i<n; ++i) if (row.values[i] != 0) {
|
|
81
|
+
if (max_bits && boost::multiprecision::msb(row.values[i]) >= max_bits)
|
|
82
|
+
throw Limit{"coefficient_limit"};
|
|
83
|
+
row.support[i/64] |= std::uint64_t(1) << (i%64);
|
|
84
|
+
++row.support_size;
|
|
85
|
+
}
|
|
86
|
+
}
|
|
87
|
+
static bool subset(const Row& a, const Row& b) {
|
|
88
|
+
if (a.support_size > b.support_size) return false;
|
|
89
|
+
for (std::size_t w=0; w<a.support.size(); ++w)
|
|
90
|
+
if (a.support[w] & ~b.support[w]) return false;
|
|
91
|
+
return true;
|
|
92
|
+
}
|
|
93
|
+
void insert(std::vector<Row>& kept, Row row) {
|
|
94
|
+
check();
|
|
95
|
+
// Incremental antichain filtering avoids materializing all pair rows.
|
|
96
|
+
for (const auto& k: kept) {
|
|
97
|
+
check();
|
|
98
|
+
if (subset(k, row)) return;
|
|
99
|
+
}
|
|
100
|
+
kept.erase(std::remove_if(kept.begin(), kept.end(), [&](const Row& k) {
|
|
101
|
+
check(); return subset(row, k);
|
|
102
|
+
}), kept.end());
|
|
103
|
+
if (kept.size() >= max_rows) throw Limit{"row_limit"};
|
|
104
|
+
kept.push_back(std::move(row));
|
|
105
|
+
peak_rows = std::max(peak_rows, kept.size());
|
|
106
|
+
}
|
|
107
|
+
};
|
|
108
|
+
char* copy_text(const std::string& text) {
|
|
109
|
+
auto* buffer = static_cast<char*>(std::malloc(text.size()+1));
|
|
110
|
+
if (!buffer) return nullptr;
|
|
111
|
+
std::memcpy(buffer, text.c_str(), text.size()+1);
|
|
112
|
+
return buffer;
|
|
113
|
+
}
|
|
114
|
+
}
|
|
115
|
+
extern "C" {
|
|
116
|
+
int synkit_crn_semiflows_abi() { return 1; }
|
|
117
|
+
// Returns JSON in *output, owned by caller via synkit_crn_free_text.
|
|
118
|
+
// On any resource limit no intermediate (non-kernel) tableau rows are exposed.
|
|
119
|
+
int synkit_crn_semiflows(std::size_t n, std::size_t columns, const std::int64_t* matrix,
|
|
120
|
+
double seconds, std::uint64_t max_candidates,
|
|
121
|
+
std::size_t max_rows, std::size_t max_results, std::size_t max_bits,
|
|
122
|
+
char** output) {
|
|
123
|
+
if (!output || !std::isfinite(seconds) || seconds <= 0 || seconds > 1e9) return 2;
|
|
124
|
+
*output = nullptr;
|
|
125
|
+
Search search{n, columns, max_rows, max_results, max_bits, max_candidates};
|
|
126
|
+
search.deadline = Clock::now() + std::chrono::duration_cast<Clock::duration>(std::chrono::duration<double>(seconds));
|
|
127
|
+
const char* reason = "complete";
|
|
128
|
+
std::vector<Row> rows;
|
|
129
|
+
try {
|
|
130
|
+
const bool empty_kernel = search.full_rank(matrix);
|
|
131
|
+
for (std::size_t i=0; !empty_kernel && i<n; ++i) {
|
|
132
|
+
search.check();
|
|
133
|
+
Row row;
|
|
134
|
+
row.values.resize(n+columns);
|
|
135
|
+
row.values[i] = 1;
|
|
136
|
+
for (std::size_t j=0; j<columns; ++j) row.values[n+j] = matrix[i*columns+j];
|
|
137
|
+
search.normalize(row);
|
|
138
|
+
if (rows.size() >= max_rows) throw Limit{"row_limit"};
|
|
139
|
+
rows.push_back(std::move(row));
|
|
140
|
+
}
|
|
141
|
+
search.peak_rows = rows.size();
|
|
142
|
+
for (std::size_t col=0; col<columns && !rows.empty(); ++col) {
|
|
143
|
+
search.check();
|
|
144
|
+
std::vector<std::size_t> pos, neg;
|
|
145
|
+
std::vector<Row> kept;
|
|
146
|
+
for (std::size_t i=0; i<rows.size(); ++i) {
|
|
147
|
+
const auto& v = rows[i].values[n+col];
|
|
148
|
+
if (v > 0) pos.push_back(i);
|
|
149
|
+
else if (v < 0) neg.push_back(i);
|
|
150
|
+
else kept.push_back(rows[i]); // Existing rows already form an antichain.
|
|
151
|
+
}
|
|
152
|
+
for (auto pi: pos) for (auto ni: neg) {
|
|
153
|
+
search.check();
|
|
154
|
+
if (search.candidates >= max_candidates) throw Limit{"candidate_limit"};
|
|
155
|
+
++search.candidates;
|
|
156
|
+
const Row& p = rows[pi]; const Row& m = rows[ni];
|
|
157
|
+
// Positive combinations have exactly the union support. Reject
|
|
158
|
+
// dominated supports before arbitrary-precision arithmetic.
|
|
159
|
+
Row support_union;
|
|
160
|
+
support_union.support.resize(p.support.size());
|
|
161
|
+
for (std::size_t w=0; w<p.support.size(); ++w) {
|
|
162
|
+
auto word=p.support[w] | m.support[w];
|
|
163
|
+
support_union.support[w]=word;
|
|
164
|
+
while (word) { word &= word-1; ++support_union.support_size; }
|
|
165
|
+
}
|
|
166
|
+
bool dominated=false;
|
|
167
|
+
for (const auto& k: kept) {
|
|
168
|
+
search.check();
|
|
169
|
+
if (Search::subset(k, support_union)) { dominated=true; break; }
|
|
170
|
+
}
|
|
171
|
+
if (dominated) continue;
|
|
172
|
+
Integer a = p.values[n+col], b = -m.values[n+col];
|
|
173
|
+
Row combined;
|
|
174
|
+
combined.values.resize(n+columns);
|
|
175
|
+
for (std::size_t j=0; j<n+columns; ++j) {
|
|
176
|
+
search.check();
|
|
177
|
+
combined.values[j] = b*p.values[j] + a*m.values[j];
|
|
178
|
+
}
|
|
179
|
+
search.normalize(combined);
|
|
180
|
+
search.insert(kept, std::move(combined));
|
|
181
|
+
}
|
|
182
|
+
rows = std::move(kept);
|
|
183
|
+
++search.eliminated;
|
|
184
|
+
}
|
|
185
|
+
if (rows.size() > max_results) throw Limit{"result_limit"};
|
|
186
|
+
} catch (const Limit& limit) {
|
|
187
|
+
reason = limit.reason;
|
|
188
|
+
rows.clear();
|
|
189
|
+
} catch (const std::bad_alloc&) {
|
|
190
|
+
reason = "allocation_failure";
|
|
191
|
+
rows.clear();
|
|
192
|
+
} catch (...) { return 2; }
|
|
193
|
+
try {
|
|
194
|
+
std::ostringstream out;
|
|
195
|
+
out << "{\"termination_reason\":\"" << reason << "\",\"candidates\":" << search.candidates
|
|
196
|
+
<< ",\"peak_rows\":" << search.peak_rows << ",\"eliminated_columns\":" << search.eliminated
|
|
197
|
+
<< ",\"flows\":[";
|
|
198
|
+
for (std::size_t r=0; r<rows.size(); ++r) {
|
|
199
|
+
if (r) out << ',';
|
|
200
|
+
out << '[';
|
|
201
|
+
for (std::size_t i=0; i<n; ++i) { if (i) out << ','; out << rows[r].values[i]; }
|
|
202
|
+
out << ']';
|
|
203
|
+
}
|
|
204
|
+
out << "]}";
|
|
205
|
+
*output = copy_text(out.str());
|
|
206
|
+
return *output ? 0 : 2;
|
|
207
|
+
} catch (...) { return 2; }
|
|
208
|
+
}
|
|
209
|
+
}
|