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
synkit/CRN/native.py
ADDED
|
@@ -0,0 +1,388 @@
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|
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1
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+
"""Optional native exact semiflow enumeration and siphon/trap closure.
|
|
2
|
+
|
|
3
|
+
Importing never invokes a compiler. Native builds are explicit and immutable.
|
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4
|
+
"""
|
|
5
|
+
|
|
6
|
+
from __future__ import annotations
|
|
7
|
+
import ctypes
|
|
8
|
+
import hashlib
|
|
9
|
+
import json
|
|
10
|
+
from pathlib import Path
|
|
11
|
+
from time import monotonic
|
|
12
|
+
import numpy as np
|
|
13
|
+
from .analysis import AnalysisResult
|
|
14
|
+
from .Petrinet.net import PetriNet
|
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15
|
+
|
|
16
|
+
|
|
17
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+
from ._build import boost_include
|
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18
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+
from . import _native_build
|
|
19
|
+
|
|
20
|
+
# Retain the private discovery alias used by existing source-checkout tools.
|
|
21
|
+
_boost_include = boost_include
|
|
22
|
+
build_native = _native_build.build_native
|
|
23
|
+
|
|
24
|
+
|
|
25
|
+
def bundled_native_library():
|
|
26
|
+
"""Return the installed wheel's CRN library without compiling anything."""
|
|
27
|
+
from synkit._native import bundled_library
|
|
28
|
+
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29
|
+
try:
|
|
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return bundled_library(Path(__file__).parent, "synkit_crn")
|
|
31
|
+
except FileNotFoundError as exc:
|
|
32
|
+
raise FileNotFoundError(
|
|
33
|
+
"No bundled CRN library is installed. Install a SynKit platform wheel "
|
|
34
|
+
"or supply a library created by build_native(..., with_semiflows=True)."
|
|
35
|
+
) from exc
|
|
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+
|
|
37
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|
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+
def _library_manifest(library_file):
|
|
39
|
+
library_file = Path(library_file).resolve()
|
|
40
|
+
manifest = json.loads(library_file.with_suffix(".json").read_text())
|
|
41
|
+
if manifest.get("integrity") == "wheel-record":
|
|
42
|
+
if library_file != bundled_native_library():
|
|
43
|
+
raise RuntimeError(
|
|
44
|
+
"Wheel-record verification requires the installed bundled CRN library"
|
|
45
|
+
)
|
|
46
|
+
from synkit._native import verify_wheel_library
|
|
47
|
+
|
|
48
|
+
actual = verify_wheel_library(library_file)
|
|
49
|
+
return {**manifest, "library_sha256": actual}
|
|
50
|
+
else:
|
|
51
|
+
expected = manifest["library_sha256"]
|
|
52
|
+
actual = hashlib.sha256(library_file.read_bytes()).hexdigest()
|
|
53
|
+
if actual != expected:
|
|
54
|
+
raise RuntimeError("CRN native library checksum mismatch")
|
|
55
|
+
return {**manifest, "library_sha256": actual}
|
|
56
|
+
|
|
57
|
+
|
|
58
|
+
def _load_library(library_path):
|
|
59
|
+
if library_path is None:
|
|
60
|
+
from .backend import resolve_backend
|
|
61
|
+
|
|
62
|
+
_, library_path = resolve_backend("cpp")
|
|
63
|
+
library_file = Path(library_path).resolve()
|
|
64
|
+
_library_manifest(library_file)
|
|
65
|
+
library = ctypes.CDLL(str(library_file))
|
|
66
|
+
if library.synkit_crn_abi() != 1:
|
|
67
|
+
raise RuntimeError("Unsupported CRN native ABI")
|
|
68
|
+
return library
|
|
69
|
+
|
|
70
|
+
|
|
71
|
+
def enumerate_semiflows(
|
|
72
|
+
stoich,
|
|
73
|
+
*,
|
|
74
|
+
kind="p",
|
|
75
|
+
library_path=None,
|
|
76
|
+
time_limit=30.0,
|
|
77
|
+
max_candidates=1000000,
|
|
78
|
+
max_rows=100000,
|
|
79
|
+
max_results=10000,
|
|
80
|
+
max_coefficient_bits=4096,
|
|
81
|
+
):
|
|
82
|
+
"""Enumerate exact support-minimal P/T-semiflows entirely in C++.
|
|
83
|
+
|
|
84
|
+
Output integers have arbitrary precision. On a limit, no intermediate rows
|
|
85
|
+
are returned as alleged semiflows. Native witnesses are checked in Python
|
|
86
|
+
against the original integer matrix. Time includes preparation/verification
|
|
87
|
+
in reported seconds; the deadline applies to native search.
|
|
88
|
+
"""
|
|
89
|
+
from math import gcd
|
|
90
|
+
from functools import reduce
|
|
91
|
+
from .Petrinet.minimal_semiflows import _integer_stoichiometry
|
|
92
|
+
|
|
93
|
+
if kind not in {"p", "t"}:
|
|
94
|
+
raise ValueError("kind must be 'p' or 't'")
|
|
95
|
+
if not np.isfinite(time_limit) or not 0 < time_limit <= 1e9:
|
|
96
|
+
raise ValueError("time_limit must be finite and between zero and 1e9 seconds")
|
|
97
|
+
limits = (max_candidates, max_rows, max_results, max_coefficient_bits)
|
|
98
|
+
if any(
|
|
99
|
+
isinstance(n, bool) or not isinstance(n, int) or n < 1 or n >= 2**63
|
|
100
|
+
for n in limits
|
|
101
|
+
):
|
|
102
|
+
raise ValueError("Native search limits must be positive integers below 2**63")
|
|
103
|
+
started = monotonic()
|
|
104
|
+
s = _integer_stoichiometry(stoich)
|
|
105
|
+
matrix = np.ascontiguousarray(s if kind == "p" else s.T, dtype=np.int64)
|
|
106
|
+
library = _load_library(library_path)
|
|
107
|
+
if (
|
|
108
|
+
not hasattr(library, "synkit_crn_semiflows_abi")
|
|
109
|
+
or library.synkit_crn_semiflows_abi() != 1
|
|
110
|
+
):
|
|
111
|
+
raise RuntimeError(
|
|
112
|
+
"This library has no exact semiflow backend; rebuild with with_semiflows=True"
|
|
113
|
+
)
|
|
114
|
+
from .backend import record_operation
|
|
115
|
+
|
|
116
|
+
record_operation("semiflows")
|
|
117
|
+
function = library.synkit_crn_semiflows
|
|
118
|
+
function.argtypes = [
|
|
119
|
+
ctypes.c_size_t,
|
|
120
|
+
ctypes.c_size_t,
|
|
121
|
+
ctypes.POINTER(ctypes.c_int64),
|
|
122
|
+
ctypes.c_double,
|
|
123
|
+
ctypes.c_uint64,
|
|
124
|
+
ctypes.c_size_t,
|
|
125
|
+
ctypes.c_size_t,
|
|
126
|
+
ctypes.c_size_t,
|
|
127
|
+
ctypes.POINTER(ctypes.c_void_p),
|
|
128
|
+
]
|
|
129
|
+
function.restype = ctypes.c_int
|
|
130
|
+
library.synkit_crn_free_text.argtypes = [ctypes.c_void_p]
|
|
131
|
+
library.synkit_crn_free_text.restype = None
|
|
132
|
+
output = ctypes.c_void_p()
|
|
133
|
+
try:
|
|
134
|
+
code = function(
|
|
135
|
+
*matrix.shape,
|
|
136
|
+
matrix.ctypes.data_as(ctypes.POINTER(ctypes.c_int64)),
|
|
137
|
+
time_limit,
|
|
138
|
+
*limits,
|
|
139
|
+
ctypes.byref(output),
|
|
140
|
+
)
|
|
141
|
+
if code or not output.value:
|
|
142
|
+
raise RuntimeError("Native semiflow backend failed")
|
|
143
|
+
payload = json.loads(ctypes.string_at(output).decode("ascii"))
|
|
144
|
+
finally:
|
|
145
|
+
if output.value:
|
|
146
|
+
library.synkit_crn_free_text(output)
|
|
147
|
+
flows = payload["flows"]
|
|
148
|
+
# Preserve the established empty-matrix API.
|
|
149
|
+
if not s.size:
|
|
150
|
+
flows = []
|
|
151
|
+
for row in flows:
|
|
152
|
+
if len(row) != matrix.shape[0] or not any(row) or any(v < 0 for v in row):
|
|
153
|
+
raise RuntimeError("Invalid native semiflow")
|
|
154
|
+
if reduce(gcd, row, 0) != 1:
|
|
155
|
+
raise RuntimeError("Native semiflow is not primitive")
|
|
156
|
+
if any(
|
|
157
|
+
sum(row[i] * int(matrix[i, j]) for i in range(len(row)))
|
|
158
|
+
for j in range(matrix.shape[1])
|
|
159
|
+
):
|
|
160
|
+
raise RuntimeError("Native semiflow fails exact kernel verification")
|
|
161
|
+
flows.sort(key=lambda row: (sum(v != 0 for v in row), row))
|
|
162
|
+
complete = payload["termination_reason"] == "complete"
|
|
163
|
+
payload.update(
|
|
164
|
+
flows=flows,
|
|
165
|
+
backend="cpp",
|
|
166
|
+
arithmetic="arbitrary_precision_integer",
|
|
167
|
+
witness_verification="python_exact",
|
|
168
|
+
seconds=monotonic() - started,
|
|
169
|
+
)
|
|
170
|
+
return AnalysisResult(
|
|
171
|
+
payload,
|
|
172
|
+
"complete" if complete else "inconclusive",
|
|
173
|
+
complete,
|
|
174
|
+
"native exact Farkas enumeration",
|
|
175
|
+
termination_reason=payload["termination_reason"],
|
|
176
|
+
)
|
|
177
|
+
|
|
178
|
+
|
|
179
|
+
def enumerate_structural_sets(
|
|
180
|
+
crn,
|
|
181
|
+
*,
|
|
182
|
+
kind="siphon",
|
|
183
|
+
backend="auto",
|
|
184
|
+
library_path=None,
|
|
185
|
+
max_nodes=200000,
|
|
186
|
+
time_limit=30.0,
|
|
187
|
+
max_results=10000,
|
|
188
|
+
):
|
|
189
|
+
"""Budgeted minimal siphons/traps, with explicit completeness and backend.
|
|
190
|
+
|
|
191
|
+
Set any limit to None to disable it explicitly. Completed searches return
|
|
192
|
+
the complete family of inclusion-minimal sets; partial searches expose
|
|
193
|
+
their stopping reason and cannot certify the enumeration count.
|
|
194
|
+
"""
|
|
195
|
+
from .backend import resolve_backend
|
|
196
|
+
|
|
197
|
+
backend, library_path = resolve_backend(backend, library_path)
|
|
198
|
+
if kind not in {"siphon", "trap"} or backend not in {"auto", "python", "cpp"}:
|
|
199
|
+
raise ValueError("Invalid kind or backend")
|
|
200
|
+
if time_limit is not None and (
|
|
201
|
+
not np.isfinite(time_limit) or not 0 < time_limit <= 1e9
|
|
202
|
+
):
|
|
203
|
+
raise ValueError(
|
|
204
|
+
"time_limit must be None or finite and between zero and 1e9 seconds"
|
|
205
|
+
)
|
|
206
|
+
if any(
|
|
207
|
+
v is not None
|
|
208
|
+
and (isinstance(v, bool) or not isinstance(v, int) or not 0 < v < 2**63)
|
|
209
|
+
for v in (max_nodes, max_results)
|
|
210
|
+
):
|
|
211
|
+
raise ValueError("Search limits must be positive integers below 2**63")
|
|
212
|
+
if backend == "auto":
|
|
213
|
+
backend = "cpp" if library_path is not None else "python"
|
|
214
|
+
net = crn if isinstance(crn, PetriNet) else PetriNet.from_syncrn(crn)
|
|
215
|
+
places, transitions = net.place_order, net.transition_order
|
|
216
|
+
index = {s: i for i, s in enumerate(places)}
|
|
217
|
+
words = (len(places) + 63) // 64
|
|
218
|
+
pre = np.zeros((len(transitions), words), dtype=np.uint64)
|
|
219
|
+
post = pre.copy()
|
|
220
|
+
for t, rid in enumerate(transitions):
|
|
221
|
+
for side, array in (
|
|
222
|
+
(net.transitions[rid].pre, pre),
|
|
223
|
+
(net.transitions[rid].post, post),
|
|
224
|
+
):
|
|
225
|
+
for s in side:
|
|
226
|
+
i = index[s]
|
|
227
|
+
array[t, i // 64] |= np.uint64(1 << (i % 64))
|
|
228
|
+
trigger, required = (post, pre) if kind == "siphon" else (pre, post)
|
|
229
|
+
if backend == "cpp":
|
|
230
|
+
return _enumerate_structural_native(
|
|
231
|
+
places,
|
|
232
|
+
trigger,
|
|
233
|
+
required,
|
|
234
|
+
library_path=library_path,
|
|
235
|
+
time_limit=time_limit,
|
|
236
|
+
max_nodes=max_nodes,
|
|
237
|
+
max_results=max_results,
|
|
238
|
+
)
|
|
239
|
+
|
|
240
|
+
return _enumerate_structural_python(
|
|
241
|
+
places,
|
|
242
|
+
trigger,
|
|
243
|
+
required,
|
|
244
|
+
time_limit=time_limit,
|
|
245
|
+
max_nodes=max_nodes,
|
|
246
|
+
max_results=max_results,
|
|
247
|
+
)
|
|
248
|
+
|
|
249
|
+
|
|
250
|
+
def _structural_closure(allowed, trigger, required):
|
|
251
|
+
current = np.zeros(trigger.shape[1], dtype=np.uint64)
|
|
252
|
+
for i in allowed:
|
|
253
|
+
current[i // 64] |= np.uint64(1 << (i % 64))
|
|
254
|
+
changed = True
|
|
255
|
+
while changed:
|
|
256
|
+
changed = False
|
|
257
|
+
for t in range(trigger.shape[0]):
|
|
258
|
+
if np.any(trigger[t] & current) and not np.any(required[t] & current):
|
|
259
|
+
current &= ~trigger[t]
|
|
260
|
+
changed = True
|
|
261
|
+
return frozenset(i for i in allowed if int(current[i // 64]) & (1 << (i % 64)))
|
|
262
|
+
|
|
263
|
+
|
|
264
|
+
def _enumerate_structural_python(
|
|
265
|
+
places, trigger, required, *, time_limit, max_nodes, max_results
|
|
266
|
+
):
|
|
267
|
+
def closure(allowed):
|
|
268
|
+
return _structural_closure(allowed, trigger, required)
|
|
269
|
+
|
|
270
|
+
started = monotonic()
|
|
271
|
+
root = closure(frozenset(range(len(places))))
|
|
272
|
+
stack, seen, results = ([root] if root else []), {root}, []
|
|
273
|
+
nodes, reason = 0, "complete"
|
|
274
|
+
while stack:
|
|
275
|
+
current = stack.pop()
|
|
276
|
+
minimal = True
|
|
277
|
+
for p in sorted(current):
|
|
278
|
+
if (max_nodes is not None and nodes >= max_nodes) or (
|
|
279
|
+
time_limit is not None and monotonic() - started >= time_limit
|
|
280
|
+
):
|
|
281
|
+
reason = (
|
|
282
|
+
"node_limit"
|
|
283
|
+
if max_nodes is not None and nodes >= max_nodes
|
|
284
|
+
else "time_limit"
|
|
285
|
+
)
|
|
286
|
+
break
|
|
287
|
+
nodes += 1
|
|
288
|
+
child = closure(current - {p})
|
|
289
|
+
if child:
|
|
290
|
+
minimal = False
|
|
291
|
+
if child not in seen:
|
|
292
|
+
seen.add(child)
|
|
293
|
+
stack.append(child)
|
|
294
|
+
if reason != "complete":
|
|
295
|
+
break
|
|
296
|
+
if minimal:
|
|
297
|
+
results.append(current)
|
|
298
|
+
if max_results is not None and len(results) >= max_results and stack:
|
|
299
|
+
reason = "result_limit"
|
|
300
|
+
break
|
|
301
|
+
results = [s for s in results if not any(t < s for t in results)]
|
|
302
|
+
value = {
|
|
303
|
+
"sets": sorted([sorted(places[i] for i in s) for s in results]),
|
|
304
|
+
"backend": "python",
|
|
305
|
+
"closure_backend": "python",
|
|
306
|
+
"enumeration_backend": "python",
|
|
307
|
+
"closure_evaluations": nodes,
|
|
308
|
+
"seconds": monotonic() - started,
|
|
309
|
+
}
|
|
310
|
+
return AnalysisResult(
|
|
311
|
+
value,
|
|
312
|
+
"complete" if reason == "complete" else "inconclusive",
|
|
313
|
+
reason == "complete",
|
|
314
|
+
"bitset closure descent",
|
|
315
|
+
termination_reason=reason,
|
|
316
|
+
)
|
|
317
|
+
|
|
318
|
+
|
|
319
|
+
def _enumerate_structural_native(
|
|
320
|
+
places, trigger, required, *, library_path, time_limit, max_nodes, max_results
|
|
321
|
+
):
|
|
322
|
+
library = _load_library(library_path)
|
|
323
|
+
if not hasattr(
|
|
324
|
+
library, "synkit_crn_structural_abi"
|
|
325
|
+
) or library.synkit_crn_structural_abi() not in (1, 2):
|
|
326
|
+
raise RuntimeError(
|
|
327
|
+
"Rebuild the CRN library to enable full native structural enumeration"
|
|
328
|
+
)
|
|
329
|
+
if library.synkit_crn_structural_abi() < 2 and any(
|
|
330
|
+
value is None for value in (time_limit, max_nodes, max_results)
|
|
331
|
+
):
|
|
332
|
+
raise RuntimeError(
|
|
333
|
+
"Rebuild the CRN library to disable structural search limits"
|
|
334
|
+
)
|
|
335
|
+
from .backend import record_operation
|
|
336
|
+
|
|
337
|
+
record_operation("structural_sets")
|
|
338
|
+
function = library.synkit_crn_structural_sets
|
|
339
|
+
pointer = ctypes.POINTER(ctypes.c_uint64)
|
|
340
|
+
function.argtypes = [
|
|
341
|
+
ctypes.c_size_t,
|
|
342
|
+
ctypes.c_size_t,
|
|
343
|
+
pointer,
|
|
344
|
+
pointer,
|
|
345
|
+
ctypes.c_double,
|
|
346
|
+
ctypes.c_uint64,
|
|
347
|
+
ctypes.c_size_t,
|
|
348
|
+
ctypes.POINTER(ctypes.c_void_p),
|
|
349
|
+
]
|
|
350
|
+
function.restype = ctypes.c_int
|
|
351
|
+
library.synkit_crn_free_text.argtypes = [ctypes.c_void_p]
|
|
352
|
+
library.synkit_crn_free_text.restype = None
|
|
353
|
+
output = ctypes.c_void_p()
|
|
354
|
+
started = monotonic()
|
|
355
|
+
try:
|
|
356
|
+
code = function(
|
|
357
|
+
len(places),
|
|
358
|
+
trigger.shape[0],
|
|
359
|
+
trigger.ctypes.data_as(pointer),
|
|
360
|
+
required.ctypes.data_as(pointer),
|
|
361
|
+
0.0 if time_limit is None else time_limit,
|
|
362
|
+
0 if max_nodes is None else max_nodes,
|
|
363
|
+
0 if max_results is None else max_results,
|
|
364
|
+
ctypes.byref(output),
|
|
365
|
+
)
|
|
366
|
+
if code or not output.value:
|
|
367
|
+
raise RuntimeError("Native structural enumeration failed")
|
|
368
|
+
payload = json.loads(ctypes.string_at(output).decode("ascii"))
|
|
369
|
+
finally:
|
|
370
|
+
if output.value:
|
|
371
|
+
library.synkit_crn_free_text(output)
|
|
372
|
+
payload["sets"] = sorted(
|
|
373
|
+
sorted(places[i] for i in group) for group in payload["sets"]
|
|
374
|
+
)
|
|
375
|
+
payload.update(
|
|
376
|
+
backend="cpp",
|
|
377
|
+
closure_backend="cpp",
|
|
378
|
+
enumeration_backend="cpp",
|
|
379
|
+
seconds=monotonic() - started,
|
|
380
|
+
)
|
|
381
|
+
complete = payload["termination_reason"] == "complete"
|
|
382
|
+
return AnalysisResult(
|
|
383
|
+
payload,
|
|
384
|
+
"complete" if complete else "inconclusive",
|
|
385
|
+
complete,
|
|
386
|
+
"native " + payload.get("algorithm", "bitset closure descent"),
|
|
387
|
+
termination_reason=payload["termination_reason"],
|
|
388
|
+
)
|