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.
Files changed (636) hide show
  1. synkit/CRN/Benchmark/__init__.py +53 -0
  2. synkit/CRN/Benchmark/crosschecks.py +13 -0
  3. synkit/CRN/Benchmark/kegg.py +12 -0
  4. synkit/CRN/Benchmark/networks.py +13 -0
  5. synkit/CRN/Benchmark/scaling.py +13 -0
  6. synkit/CRN/Benchmark/validate.py +13 -0
  7. synkit/CRN/Construct/__init__.py +16 -0
  8. synkit/CRN/Construct/abstract.py +668 -0
  9. synkit/CRN/Construct/arity.py +36 -0
  10. synkit/CRN/Construct/builder.py +619 -0
  11. synkit/CRN/Construct/derivation.py +63 -0
  12. synkit/CRN/Construct/flattener.py +100 -0
  13. synkit/CRN/Construct/keys.py +14 -0
  14. synkit/CRN/Construct/mixtures.py +117 -0
  15. synkit/CRN/Construct/rdkit_worker.py +69 -0
  16. synkit/CRN/Construct/smiles.py +99 -0
  17. synkit/CRN/Construct/state.py +31 -0
  18. synkit/CRN/Construct/strategy.py +75 -0
  19. synkit/CRN/Construct/worker.py +42 -0
  20. synkit/CRN/IO/__init__.py +36 -0
  21. synkit/CRN/IO/sbml.py +925 -0
  22. synkit/CRN/Pathway/__init__.py +72 -0
  23. synkit/CRN/Pathway/_adapter.py +333 -0
  24. synkit/CRN/Pathway/pathfinder.py +500 -0
  25. synkit/CRN/Pathway/reachability.py +796 -0
  26. synkit/CRN/Pathway/realizability.py +1322 -0
  27. synkit/CRN/Petrinet/__init__.py +93 -0
  28. synkit/CRN/Petrinet/analyzer.py +486 -0
  29. synkit/CRN/Petrinet/minimal_semiflows.py +436 -0
  30. synkit/CRN/Petrinet/net.py +1041 -0
  31. synkit/CRN/Petrinet/persistence.py +97 -0
  32. synkit/CRN/Petrinet/semiflows.py +483 -0
  33. synkit/CRN/Petrinet/siphon_search.py +402 -0
  34. synkit/CRN/Petrinet/structure.py +286 -0
  35. synkit/CRN/Props/__init__.py +130 -0
  36. synkit/CRN/Props/_rank.py +29 -0
  37. synkit/CRN/Props/deficiency.py +953 -0
  38. synkit/CRN/Props/dynamics.py +832 -0
  39. synkit/CRN/Props/helper.py +151 -0
  40. synkit/CRN/Props/stoich.py +751 -0
  41. synkit/CRN/Props/thermo.py +584 -0
  42. synkit/CRN/Query/__init__.py +66 -0
  43. synkit/CRN/Query/cache.py +41 -0
  44. synkit/CRN/Query/kegg_api.py +99 -0
  45. synkit/CRN/Query/kegg_extract.py +714 -0
  46. synkit/CRN/Query/kegg_impute.py +707 -0
  47. synkit/CRN/Query/kegg_parse.py +480 -0
  48. synkit/CRN/Query/to_syncrn.py +290 -0
  49. synkit/CRN/README.md +234 -0
  50. synkit/CRN/Structure/__init__.py +12 -0
  51. synkit/CRN/Structure/_graph_io.py +713 -0
  52. synkit/CRN/Structure/_matrices.py +88 -0
  53. synkit/CRN/Structure/_parse.py +544 -0
  54. synkit/CRN/Structure/reaction.py +237 -0
  55. synkit/CRN/Structure/rule.py +55 -0
  56. synkit/CRN/Structure/species.py +46 -0
  57. synkit/CRN/Structure/syncrn.py +929 -0
  58. synkit/CRN/Symmetry/__init__.py +20 -0
  59. synkit/CRN/Symmetry/_common.py +1059 -0
  60. synkit/CRN/Symmetry/_ir.py +940 -0
  61. synkit/CRN/Symmetry/automorphism.py +472 -0
  62. synkit/CRN/Symmetry/canon.py +441 -0
  63. synkit/CRN/Symmetry/isomorphism.py +412 -0
  64. synkit/CRN/Symmetry/symmetry.py +61 -0
  65. synkit/CRN/Symmetry/wl_canon.py +967 -0
  66. synkit/CRN/Visualize/__init__.py +11 -0
  67. synkit/CRN/Visualize/labels.py +113 -0
  68. synkit/CRN/Visualize/layout.py +708 -0
  69. synkit/CRN/Visualize/palette.py +292 -0
  70. synkit/CRN/Visualize/validation.py +122 -0
  71. synkit/CRN/Visualize/vis.py +1152 -0
  72. synkit/CRN/__init__.py +233 -0
  73. synkit/CRN/_build.py +50 -0
  74. synkit/CRN/_native_build.py +175 -0
  75. synkit/CRN/analysis.py +629 -0
  76. synkit/CRN/backend.py +74 -0
  77. synkit/CRN/cpp/CMakeLists.txt +58 -0
  78. synkit/CRN/cpp/algebra.cpp +46 -0
  79. synkit/CRN/cpp/closure.cpp +29 -0
  80. synkit/CRN/cpp/exact.h +55 -0
  81. synkit/CRN/cpp/pathway.cpp +46 -0
  82. synkit/CRN/cpp/semiflows.cpp +209 -0
  83. synkit/CRN/cpp/structural.cpp +240 -0
  84. synkit/CRN/cpp/symmetry.cpp +45 -0
  85. synkit/CRN/cpp/write_manifest.cmake +28 -0
  86. synkit/CRN/kinds.py +137 -0
  87. synkit/CRN/lib/synkit_crn.dll +0 -0
  88. synkit/CRN/lib/synkit_crn.json +33 -0
  89. synkit/CRN/native.py +388 -0
  90. synkit/CRN/native_analysis.py +459 -0
  91. synkit/Chem/Cluster/__init__.py +0 -0
  92. synkit/Chem/Cluster/butina.py +140 -0
  93. synkit/Chem/Fingerprint/__init__.py +0 -0
  94. synkit/Chem/Fingerprint/fp_calculator.py +155 -0
  95. synkit/Chem/Fingerprint/smiles_featurizer.py +258 -0
  96. synkit/Chem/Fingerprint/transformation_fp.py +139 -0
  97. synkit/Chem/Mapper/README.rst +43 -0
  98. synkit/Chem/Mapper/__init__.py +255 -0
  99. synkit/Chem/Mapper/_compat.py +130 -0
  100. synkit/Chem/Mapper/adapters/__init__.py +1 -0
  101. synkit/Chem/Mapper/adapters/prediction.py +126 -0
  102. synkit/Chem/Mapper/adapters/template.py +412 -0
  103. synkit/Chem/Mapper/chem/__init__.py +52 -0
  104. synkit/Chem/Mapper/chem/aam.py +673 -0
  105. synkit/Chem/Mapper/chem/blind.py +160 -0
  106. synkit/Chem/Mapper/chem/its.py +309 -0
  107. synkit/Chem/Mapper/chem/smiles.py +564 -0
  108. synkit/Chem/Mapper/graph/__init__.py +66 -0
  109. synkit/Chem/Mapper/graph/automorphism.py +395 -0
  110. synkit/Chem/Mapper/graph/blockcut.py +98 -0
  111. synkit/Chem/Mapper/graph/labeled_graph.py +104 -0
  112. synkit/Chem/Mapper/graph/refine.py +176 -0
  113. synkit/Chem/Mapper/graph/synkit_adapter.py +110 -0
  114. synkit/Chem/Mapper/io/__init__.py +13 -0
  115. synkit/Chem/Mapper/io/idxmapstr.py +82 -0
  116. synkit/Chem/Mapper/mapper.py +685 -0
  117. synkit/Chem/Mapper/reaction_search.py +554 -0
  118. synkit/Chem/Mapper/reporting/__init__.py +1 -0
  119. synkit/Chem/Mapper/reporting/alternatives.py +451 -0
  120. synkit/Chem/Mapper/reporting/analysis.py +681 -0
  121. synkit/Chem/Mapper/reporting/native_analysis.py +485 -0
  122. synkit/Chem/Mapper/reporting/spectrum.py +642 -0
  123. synkit/Chem/Mapper/solvers/__init__.py +1 -0
  124. synkit/Chem/Mapper/solvers/exact/__init__.py +141 -0
  125. synkit/Chem/Mapper/solvers/exact/assignment/__init__.py +1 -0
  126. synkit/Chem/Mapper/solvers/exact/assignment/assignment_certificate.py +113 -0
  127. synkit/Chem/Mapper/solvers/exact/assignment/assignment_domains.py +162 -0
  128. synkit/Chem/Mapper/solvers/exact/assignment/assignment_verification.py +58 -0
  129. synkit/Chem/Mapper/solvers/exact/assignment/incremental_assignment.py +247 -0
  130. synkit/Chem/Mapper/solvers/exact/certificate.py +128 -0
  131. synkit/Chem/Mapper/solvers/exact/core.py +183 -0
  132. synkit/Chem/Mapper/solvers/exact/distance_search/__init__.py +1 -0
  133. synkit/Chem/Mapper/solvers/exact/distance_search/bounds.py +319 -0
  134. synkit/Chem/Mapper/solvers/exact/distance_search/exhaustive.py +179 -0
  135. synkit/Chem/Mapper/solvers/exact/distance_search/inputs.py +283 -0
  136. synkit/Chem/Mapper/solvers/exact/distance_search/records.py +242 -0
  137. synkit/Chem/Mapper/solvers/exact/distance_search/search.py +1025 -0
  138. synkit/Chem/Mapper/solvers/exact/distance_search/verify.py +378 -0
  139. synkit/Chem/Mapper/solvers/exact/edit_support.py +375 -0
  140. synkit/Chem/Mapper/solvers/exact/hybrid.py +224 -0
  141. synkit/Chem/Mapper/solvers/exact/hydrogen.py +264 -0
  142. synkit/Chem/Mapper/solvers/exact/kernel_solvers/__init__.py +1 -0
  143. synkit/Chem/Mapper/solvers/exact/kernel_solvers/branching.py +499 -0
  144. synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumerate.py +1050 -0
  145. synkit/Chem/Mapper/solvers/exact/kernel_solvers/enumeration_result.py +30 -0
  146. synkit/Chem/Mapper/solvers/exact/kernel_solvers/kernel.py +256 -0
  147. synkit/Chem/Mapper/solvers/exact/kernel_solvers/milp.py +194 -0
  148. synkit/Chem/Mapper/solvers/exact/native/__init__.py +1 -0
  149. synkit/Chem/Mapper/solvers/exact/native/build.py +154 -0
  150. synkit/Chem/Mapper/solvers/exact/native/candidates.py +593 -0
  151. synkit/Chem/Mapper/solvers/exact/native/canonical.py +396 -0
  152. synkit/Chem/Mapper/solvers/exact/native/disk_frontier.py +415 -0
  153. synkit/Chem/Mapper/solvers/exact/native/frontier.py +390 -0
  154. synkit/Chem/Mapper/solvers/exact/native/hydrogen_quotient.py +213 -0
  155. synkit/Chem/Mapper/solvers/exact/native/its.py +528 -0
  156. synkit/Chem/Mapper/solvers/exact/native/native_distance.cpp +2803 -0
  157. synkit/Chem/Mapper/solvers/exact/native/orbit_aggregation.py +328 -0
  158. synkit/Chem/Mapper/solvers/exact/native/parallel.py +205 -0
  159. synkit/Chem/Mapper/solvers/exact/native/pmcd.py +203 -0
  160. synkit/Chem/Mapper/solvers/exact/native/runtime.py +40 -0
  161. synkit/Chem/Mapper/solvers/exact/native/search.py +294 -0
  162. synkit/Chem/Mapper/solvers/exact/native/separator.py +224 -0
  163. synkit/Chem/Mapper/solvers/exact/native_build.py +12 -0
  164. synkit/Chem/Mapper/solvers/exact/pabs/__init__.py +1 -0
  165. synkit/Chem/Mapper/solvers/exact/pabs/cost_lattice.py +43 -0
  166. synkit/Chem/Mapper/solvers/exact/pabs/factor_spectrum.py +110 -0
  167. synkit/Chem/Mapper/solvers/exact/pabs/multi_shell.py +368 -0
  168. synkit/Chem/Mapper/solvers/exact/pabs/propagation.py +679 -0
  169. synkit/Chem/Mapper/solvers/exact/pabs/propagation_bounds.py +436 -0
  170. synkit/Chem/Mapper/solvers/exact/pabs/propagation_limits.py +13 -0
  171. synkit/Chem/Mapper/solvers/exact/pabs/propagation_search.py +856 -0
  172. synkit/Chem/Mapper/solvers/exact/pabs/propagation_symmetry.py +66 -0
  173. synkit/Chem/Mapper/solvers/exact/pabs/residual_typed_bonds.py +136 -0
  174. synkit/Chem/Mapper/solvers/exact/pabs/reward_frontier.py +201 -0
  175. synkit/Chem/Mapper/solvers/exact/pabs/separator_bound.py +258 -0
  176. synkit/Chem/Mapper/solvers/exact/pabs/separator_spectrum.py +308 -0
  177. synkit/Chem/Mapper/solvers/exact/pabs/sparse_reward_bound.py +207 -0
  178. synkit/Chem/Mapper/solvers/exact/pabs/suffix_spectrum.py +299 -0
  179. synkit/Chem/Mapper/solvers/exact/search.py +55 -0
  180. synkit/Chem/Mapper/solvers/exact/seeds/__init__.py +1 -0
  181. synkit/Chem/Mapper/solvers/exact/seeds/seed.py +104 -0
  182. synkit/Chem/Mapper/solvers/exact/seeds/seed_fragments.py +148 -0
  183. synkit/Chem/Mapper/solvers/exact/seeds/seed_relaxation.py +181 -0
  184. synkit/Chem/Mapper/solvers/exact/symmetry.py +223 -0
  185. synkit/Chem/Mapper/solvers/native/__init__.py +4 -0
  186. synkit/Chem/Mapper/solvers/native/assignment.py +99 -0
  187. synkit/Chem/Mapper/solvers/native/astar.py +22 -0
  188. synkit/Chem/Mapper/solvers/native/build.py +385 -0
  189. synkit/Chem/Mapper/solvers/native/classification.py +641 -0
  190. synkit/Chem/Mapper/solvers/native/core.py +378 -0
  191. synkit/Chem/Mapper/solvers/native/cpp/CMakeLists.txt +120 -0
  192. synkit/Chem/Mapper/solvers/native/cpp/examples/map_reaction.cpp +29 -0
  193. synkit/Chem/Mapper/solvers/native/cpp/examples/slap_graph.cpp +63 -0
  194. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/assignment/assignment.h +18 -0
  195. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/astar.h +18 -0
  196. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/astar/bound.h +33 -0
  197. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/pmcd_witness.h +16 -0
  198. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/core/runtime.h +130 -0
  199. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/hydrogen/hydrogen.h +73 -0
  200. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mapper.h +175 -0
  201. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/mces/mces.h +9 -0
  202. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/pabs/seed.h +34 -0
  203. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/reaction/reaction.h +30 -0
  204. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/sepdp/sepdp.h +21 -0
  205. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/slap.h +72 -0
  206. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/solvers/solvers.h +16 -0
  207. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/classification.h +140 -0
  208. synkit/Chem/Mapper/solvers/native/cpp/include/synkit_mapper/symmetry/cpabs.h +33 -0
  209. synkit/Chem/Mapper/solvers/native/cpp/src/assignment/abb.cpp +302 -0
  210. synkit/Chem/Mapper/solvers/native/cpp/src/astar/CMakeLists.txt +12 -0
  211. synkit/Chem/Mapper/solvers/native/cpp/src/astar/README.md +47 -0
  212. synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar.cpp +228 -0
  213. synkit/Chem/Mapper/solvers/native/cpp/src/astar/astar_graph.cpp +37 -0
  214. synkit/Chem/Mapper/solvers/native/cpp/src/astar/bound.cpp +212 -0
  215. synkit/Chem/Mapper/solvers/native/cpp/src/core/dispatch.cpp +272 -0
  216. synkit/Chem/Mapper/solvers/native/cpp/src/core/pmcd_witness.cpp +36 -0
  217. synkit/Chem/Mapper/solvers/native/cpp/src/hydrogen/hydrogen.cpp +380 -0
  218. synkit/Chem/Mapper/solvers/native/cpp/src/mces/README.md +57 -0
  219. synkit/Chem/Mapper/solvers/native/cpp/src/mces/mces.cpp +287 -0
  220. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/bridge.cpp +334 -0
  221. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/chemical_floor.inc +181 -0
  222. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/endpoint_symmetry.inc +104 -0
  223. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/exact_helpers.h +20 -0
  224. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_assignment_certificate.h +165 -0
  225. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_certificate.h +125 -0
  226. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_model.h +365 -0
  227. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_provider.inc +319 -0
  228. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_rounding.inc +170 -0
  229. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/lp_test_hooks.h +342 -0
  230. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/objective_reduction.inc +137 -0
  231. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/overlap_dual.inc +351 -0
  232. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/profile_seed.inc +214 -0
  233. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/seed_heuristics.inc +640 -0
  234. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_embedding.cpp +430 -0
  235. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/sparse_root_lp.h +176 -0
  236. synkit/Chem/Mapper/solvers/native/cpp/src/pabs/test_hooks.inc +262 -0
  237. synkit/Chem/Mapper/solvers/native/cpp/src/reaction/reaction.cpp +611 -0
  238. synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/README.md +61 -0
  239. synkit/Chem/Mapper/solvers/native/cpp/src/sepdp/sepdp.cpp +253 -0
  240. synkit/Chem/Mapper/solvers/native/cpp/src/slap.cpp +810 -0
  241. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/formulation.h +138 -0
  242. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/maxsat.cpp +526 -0
  243. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/ortools.cpp +475 -0
  244. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/seed.h +80 -0
  245. synkit/Chem/Mapper/solvers/native/cpp/src/solvers/weighted_cnf.h +256 -0
  246. synkit/Chem/Mapper/solvers/native/cpp/src/supporting/README.md +43 -0
  247. synkit/Chem/Mapper/solvers/native/cpp/src/supporting/dfs.cpp +123 -0
  248. synkit/Chem/Mapper/solvers/native/cpp/src/supporting/edit_support.cpp +224 -0
  249. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification.cpp +553 -0
  250. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_pipeline.cpp +124 -0
  251. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/classification_stream.h +13 -0
  252. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/cpabs.cpp +455 -0
  253. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/edge_deck.cpp +743 -0
  254. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/COPYRIGHT +44 -0
  255. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/LICENSE-2.0.txt +202 -0
  256. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naugraph.c +732 -0
  257. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.c +94 -0
  258. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naurng.h +49 -0
  259. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.c +1771 -0
  260. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nausparse.h +133 -0
  261. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nautil.c +750 -0
  262. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/naututil.h +355 -0
  263. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.c +1256 -0
  264. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/nauty.h +1544 -0
  265. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.c +1131 -0
  266. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/schreier.h +70 -0
  267. synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/sorttemplates.c +580 -0
  268. synkit/Chem/Mapper/solvers/native/hydrogen.py +711 -0
  269. synkit/Chem/Mapper/solvers/native/implicit.py +506 -0
  270. synkit/Chem/Mapper/solvers/native/implicit_certificate.py +187 -0
  271. synkit/Chem/Mapper/solvers/native/implicit_preparation.py +309 -0
  272. synkit/Chem/Mapper/solvers/native/lib/synkit_mapper.dll +0 -0
  273. synkit/Chem/Mapper/solvers/native/mces.py +16 -0
  274. synkit/Chem/Mapper/solvers/native/reaction.py +179 -0
  275. synkit/Chem/Mapper/solvers/native/reaction_build.py +277 -0
  276. synkit/Chem/Mapper/solvers/native/reaction_text.py +26 -0
  277. synkit/Chem/Mapper/solvers/native/runtime.py +242 -0
  278. synkit/Chem/Mapper/solvers/native/sepdp.py +47 -0
  279. synkit/Chem/Mapper/solvers/native/slap.py +266 -0
  280. synkit/Chem/Mapper/solvers/native/solvers.py +67 -0
  281. synkit/Chem/Mapper/solvers/native/stereo.py +86 -0
  282. synkit/Chem/Mapper/solvers/native/supporting.py +34 -0
  283. synkit/Chem/Mapper/solvers/native/symmetry.py +91 -0
  284. synkit/Chem/Mapper/solvers/slap/__init__.py +29 -0
  285. synkit/Chem/Mapper/solvers/slap/lap.py +174 -0
  286. synkit/Chem/Mapper/solvers/slap/sequential.py +696 -0
  287. synkit/Chem/Mapper/validation/__init__.py +1 -0
  288. synkit/Chem/Mapper/validation/aam_validator.py +442 -0
  289. synkit/Chem/Mapper/validation/annotations.py +274 -0
  290. synkit/Chem/Mapper/validation/bonds.py +124 -0
  291. synkit/Chem/Mapper/validation/cohorts.py +72 -0
  292. synkit/Chem/Mapper/validation/identifiability.py +150 -0
  293. synkit/Chem/Mapper/validation/numerical_scope.py +36 -0
  294. synkit/Chem/Mapper/validation/orbits.py +137 -0
  295. synkit/Chem/Molecule/__init__.py +0 -0
  296. synkit/Chem/Molecule/_chirality_loci.py +165 -0
  297. synkit/Chem/Molecule/_chirality_types.py +231 -0
  298. synkit/Chem/Molecule/_helical_loci.py +167 -0
  299. synkit/Chem/Molecule/_stereo_axis_evidence.py +202 -0
  300. synkit/Chem/Molecule/_stereo_element_detection.py +193 -0
  301. synkit/Chem/Molecule/_stereo_orientation_constraints.py +511 -0
  302. synkit/Chem/Molecule/_tetrahedral_carriers.py +63 -0
  303. synkit/Chem/Molecule/atom_features.py +379 -0
  304. synkit/Chem/Molecule/chirality.py +1041 -0
  305. synkit/Chem/Molecule/cip_assignment.py +569 -0
  306. synkit/Chem/Molecule/cip_ranking.py +843 -0
  307. synkit/Chem/Molecule/coordinate_stereo.py +503 -0
  308. synkit/Chem/Molecule/derived_stereo_naming.py +165 -0
  309. synkit/Chem/Molecule/descriptors.py +452 -0
  310. synkit/Chem/Molecule/formula.py +249 -0
  311. synkit/Chem/Molecule/global_stereo.py +175 -0
  312. synkit/Chem/Molecule/graph_annotator.py +300 -0
  313. synkit/Chem/Molecule/standardize.py +817 -0
  314. synkit/Chem/Molecule/stereo_evidence.py +179 -0
  315. synkit/Chem/Molecule/stereo_perception.py +1032 -0
  316. synkit/Chem/Molecule/valence.py +123 -0
  317. synkit/Chem/Reaction/Mapper/__init__.py +44 -0
  318. synkit/Chem/Reaction/__init__.py +20 -0
  319. synkit/Chem/Reaction/aam_validator.py +5 -0
  320. synkit/Chem/Reaction/balance_check.py +138 -0
  321. synkit/Chem/Reaction/canon_rsmi.py +249 -0
  322. synkit/Chem/Reaction/cleaning.py +58 -0
  323. synkit/Chem/Reaction/deionize.py +199 -0
  324. synkit/Chem/Reaction/explicit_h_audit.py +232 -0
  325. synkit/Chem/Reaction/fix_aam.py +64 -0
  326. synkit/Chem/Reaction/neutralize.py +207 -0
  327. synkit/Chem/Reaction/radical_wildcard.py +224 -0
  328. synkit/Chem/Reaction/standardize.py +203 -0
  329. synkit/Chem/Reaction/tautomerize.py +205 -0
  330. synkit/Chem/__init__.py +1 -0
  331. synkit/Chem/utils.py +315 -0
  332. synkit/Data/__init__.py +0 -0
  333. synkit/Data/aldol.json.gz +1 -0
  334. synkit/Data/gen_partial_aam.py +147 -0
  335. synkit/Data/paracetamol.json.gz +1 -0
  336. synkit/Graph/Canon/__init__.py +16 -0
  337. synkit/Graph/Canon/_native/__init__.py +13 -0
  338. synkit/Graph/Canon/_native/build.py +93 -0
  339. synkit/Graph/Canon/_native/lib/synkit_canon.dll +0 -0
  340. synkit/Graph/Canon/_native/prepare.py +49 -0
  341. synkit/Graph/Canon/_native/runtime.py +140 -0
  342. synkit/Graph/Canon/_native/search.py +137 -0
  343. synkit/Graph/Canon/canon_algs.py +228 -0
  344. synkit/Graph/Canon/canon_graph.py +531 -0
  345. synkit/Graph/Canon/cpp/CMakeLists.txt +42 -0
  346. synkit/Graph/Canon/cpp/README.md +123 -0
  347. synkit/Graph/Canon/cpp/examples/canonical_graph.cpp +16 -0
  348. synkit/Graph/Canon/cpp/include/synkit_canon/canon.h +85 -0
  349. synkit/Graph/Canon/cpp/src/canonical.cpp +391 -0
  350. synkit/Graph/Canon/cpp/src/symmetry.h +83 -0
  351. synkit/Graph/Canon/cpp/tests/symmetry.cpp +93 -0
  352. synkit/Graph/Canon/exact.py +1020 -0
  353. synkit/Graph/Canon/exact_refinement.py +368 -0
  354. synkit/Graph/Canon/nauty.py +143 -0
  355. synkit/Graph/Context/__init__.py +0 -0
  356. synkit/Graph/Context/hier_context.py +244 -0
  357. synkit/Graph/Context/radius_expand.py +252 -0
  358. synkit/Graph/FG/__init__.py +19 -0
  359. synkit/Graph/FG/api.py +39 -0
  360. synkit/Graph/FG/audit.py +155 -0
  361. synkit/Graph/FG/catalog.py +919 -0
  362. synkit/Graph/FG/detector.py +288 -0
  363. synkit/Graph/FG/model.py +97 -0
  364. synkit/Graph/FG/recognizers.py +274 -0
  365. synkit/Graph/FG/ring_system.py +154 -0
  366. synkit/Graph/Feature/Descriptors/topology.py +857 -0
  367. synkit/Graph/Feature/Fingerprint/__init__.py +0 -0
  368. synkit/Graph/Feature/Fingerprint/wl_rxn_fps.py +222 -0
  369. synkit/Graph/Feature/__init__.py +5 -0
  370. synkit/Graph/Feature/graph_descriptors.py +323 -0
  371. synkit/Graph/Feature/graph_fps.py +96 -0
  372. synkit/Graph/Feature/graph_signature.py +239 -0
  373. synkit/Graph/Feature/hash_fps.py +133 -0
  374. synkit/Graph/Feature/morgan_fps.py +88 -0
  375. synkit/Graph/Feature/path_fps.py +81 -0
  376. synkit/Graph/Feature/wl_hash.py +134 -0
  377. synkit/Graph/Fusion/__init__.py +85 -0
  378. synkit/Graph/Fusion/candidate.py +559 -0
  379. synkit/Graph/Fusion/constructor.py +877 -0
  380. synkit/Graph/Fusion/identity.py +184 -0
  381. synkit/Graph/Fusion/interface.py +700 -0
  382. synkit/Graph/Fusion/search.py +241 -0
  383. synkit/Graph/Hyrogen/__init__.py +6 -0
  384. synkit/Graph/Hyrogen/_misc.py +591 -0
  385. synkit/Graph/Hyrogen/hcomplete.py +995 -0
  386. synkit/Graph/Hyrogen/hcomplete_legacy.py +368 -0
  387. synkit/Graph/Hyrogen/hcompletion_algorithms.py +713 -0
  388. synkit/Graph/Hyrogen/hextend.py +570 -0
  389. synkit/Graph/Hyrogen/hextend_legacy.py +215 -0
  390. synkit/Graph/ITS/__init__.py +4 -0
  391. synkit/Graph/ITS/its_builder.py +120 -0
  392. synkit/Graph/ITS/its_construction.py +719 -0
  393. synkit/Graph/ITS/its_decompose.py +572 -0
  394. synkit/Graph/ITS/its_destruction.py +331 -0
  395. synkit/Graph/ITS/its_expand.py +1251 -0
  396. synkit/Graph/ITS/its_relabel.py +187 -0
  397. synkit/Graph/ITS/its_reverter.py +356 -0
  398. synkit/Graph/ITS/normalize_aam.py +145 -0
  399. synkit/Graph/ITS/partial_its.py +238 -0
  400. synkit/Graph/ITS/rc_extractor.py +656 -0
  401. synkit/Graph/ITS/stereo.py +74 -0
  402. synkit/Graph/MTG/__init__.py +107 -0
  403. synkit/Graph/MTG/gluing.py +451 -0
  404. synkit/Graph/MTG/history.py +928 -0
  405. synkit/Graph/MTG/inventory.py +118 -0
  406. synkit/Graph/MTG/local.py +447 -0
  407. synkit/Graph/MTG/mcs_matcher.py +246 -0
  408. synkit/Graph/MTG/mtg.py +611 -0
  409. synkit/Graph/MTG/mtg_explore.py +74 -0
  410. synkit/Graph/MTG/observation.py +209 -0
  411. synkit/Graph/MTG/process.py +577 -0
  412. synkit/Graph/MTG/queries.py +66 -0
  413. synkit/Graph/MTG/realization.py +95 -0
  414. synkit/Graph/MTG/series_parallel.py +107 -0
  415. synkit/Graph/MTG/utils.py +424 -0
  416. synkit/Graph/Matcher/__init__.py +10 -0
  417. synkit/Graph/Matcher/approx_mcs.py +1264 -0
  418. synkit/Graph/Matcher/auto_est.py +736 -0
  419. synkit/Graph/Matcher/automorphism.py +314 -0
  420. synkit/Graph/Matcher/batch_cluster.py +224 -0
  421. synkit/Graph/Matcher/dedup_matches.py +247 -0
  422. synkit/Graph/Matcher/graph_cluster.py +191 -0
  423. synkit/Graph/Matcher/graph_matcher.py +312 -0
  424. synkit/Graph/Matcher/graph_morphism.py +421 -0
  425. synkit/Graph/Matcher/mcs_matcher.py +804 -0
  426. synkit/Graph/Matcher/multi_turbo_iso.py +186 -0
  427. synkit/Graph/Matcher/orbit.py +284 -0
  428. synkit/Graph/Matcher/partial_matcher.py +694 -0
  429. synkit/Graph/Matcher/sing.py +544 -0
  430. synkit/Graph/Matcher/subgraph_matcher.py +812 -0
  431. synkit/Graph/Matcher/turbo_iso.py +272 -0
  432. synkit/Graph/Matcher/wl_sel.py +537 -0
  433. synkit/Graph/Mech/__init__.py +26 -0
  434. synkit/Graph/Mech/conversion.py +1466 -0
  435. synkit/Graph/Mech/conversion_debug.py +237 -0
  436. synkit/Graph/Mech/electron_accounting.py +200 -0
  437. synkit/Graph/Mech/lwg_editor.py +406 -0
  438. synkit/Graph/Mech/lwg_ops.py +313 -0
  439. synkit/Graph/Morphism/__init__.py +99 -0
  440. synkit/Graph/Morphism/constraints.py +460 -0
  441. synkit/Graph/Morphism/llg.py +999 -0
  442. synkit/Graph/Morphism/morphism.py +349 -0
  443. synkit/Graph/Morphism/stereo.py +258 -0
  444. synkit/Graph/Morphism/stereo_morphism.py +383 -0
  445. synkit/Graph/Morphism/stereo_morphism_helpers.py +957 -0
  446. synkit/Graph/Morphism/stereo_morphism_types.py +117 -0
  447. synkit/Graph/Stereo/__init__.py +376 -0
  448. synkit/Graph/Stereo/_descriptor_core.py +207 -0
  449. synkit/Graph/Stereo/_descriptor_serialization.py +138 -0
  450. synkit/Graph/Stereo/canonical.py +648 -0
  451. synkit/Graph/Stereo/changes.py +964 -0
  452. synkit/Graph/Stereo/composition.py +391 -0
  453. synkit/Graph/Stereo/configured.py +946 -0
  454. synkit/Graph/Stereo/couplings.py +245 -0
  455. synkit/Graph/Stereo/descriptors.py +1030 -0
  456. synkit/Graph/Stereo/enumeration.py +597 -0
  457. synkit/Graph/Stereo/extended_descriptors.py +406 -0
  458. synkit/Graph/Stereo/global_configured.py +152 -0
  459. synkit/Graph/Stereo/global_stereo.py +304 -0
  460. synkit/Graph/Stereo/identity.py +648 -0
  461. synkit/Graph/Stereo/interchange.py +496 -0
  462. synkit/Graph/Stereo/legacy.py +460 -0
  463. synkit/Graph/Stereo/matching.py +899 -0
  464. synkit/Graph/Stereo/native.py +154 -0
  465. synkit/Graph/Stereo/orbits.py +668 -0
  466. synkit/Graph/Stereo/outcomes.py +99 -0
  467. synkit/Graph/Stereo/pairwise.py +350 -0
  468. synkit/Graph/Stereo/rdkit_adapter.py +662 -0
  469. synkit/Graph/Stereo/rdkit_identity.py +118 -0
  470. synkit/Graph/Stereo/rdkit_resonance.py +140 -0
  471. synkit/Graph/Stereo/reaction_interchange.py +266 -0
  472. synkit/Graph/Stereo/semantics.py +296 -0
  473. synkit/Graph/Stereo/supports.py +257 -0
  474. synkit/Graph/Stereo/wire.py +339 -0
  475. synkit/Graph/Wildcard/__init__.py +0 -0
  476. synkit/Graph/Wildcard/fuse_graph.py +156 -0
  477. synkit/Graph/Wildcard/graph_wc.py +303 -0
  478. synkit/Graph/Wildcard/its_merge.py +857 -0
  479. synkit/Graph/Wildcard/radwc.py +114 -0
  480. synkit/Graph/Wildcard/wc_matcher.py +576 -0
  481. synkit/Graph/Wildcard/wildcard.py +225 -0
  482. synkit/Graph/__init__.py +17 -0
  483. synkit/Graph/canon_graph.py +14 -0
  484. synkit/Graph/syn_graph.py +199 -0
  485. synkit/Graph/utils.py +324 -0
  486. synkit/IO/__init__.py +4 -0
  487. synkit/IO/chem_converter.py +1059 -0
  488. synkit/IO/combinatorial/__init__.py +8 -0
  489. synkit/IO/combinatorial/gml_to_graph.py +223 -0
  490. synkit/IO/combinatorial/graph_to_gml.py +280 -0
  491. synkit/IO/combinatorial/graph_to_smarts.py +186 -0
  492. synkit/IO/combinatorial/smarts_expander.py +147 -0
  493. synkit/IO/combinatorial/smarts_generalizer.py +133 -0
  494. synkit/IO/combinatorial/smarts_to_graph.py +179 -0
  495. synkit/IO/conversion.py +42 -0
  496. synkit/IO/data_io.py +269 -0
  497. synkit/IO/data_process.py +143 -0
  498. synkit/IO/debug.py +73 -0
  499. synkit/IO/gml_to_nx.py +150 -0
  500. synkit/IO/graph_to_mol.py +199 -0
  501. synkit/IO/mol_to_graph.py +1105 -0
  502. synkit/IO/mol_to_graph_chemistry.py +545 -0
  503. synkit/IO/nx_to_gml.py +209 -0
  504. synkit/IO/smiles_to_id.py +123 -0
  505. synkit/Mechanism/__init__.py +151 -0
  506. synkit/Mechanism/adapters.py +136 -0
  507. synkit/Mechanism/audit.py +323 -0
  508. synkit/Mechanism/benchmark.py +638 -0
  509. synkit/Mechanism/compatibility.py +13 -0
  510. synkit/Mechanism/drawing.py +85 -0
  511. synkit/Mechanism/electron_models.py +725 -0
  512. synkit/Mechanism/equivalence.py +521 -0
  513. synkit/Mechanism/evidence.py +262 -0
  514. synkit/Mechanism/interchange.py +141 -0
  515. synkit/Mechanism/model.py +918 -0
  516. synkit/Mechanism/neighbor_stereo.py +312 -0
  517. synkit/Mechanism/radical_data.py +740 -0
  518. synkit/Mechanism/replay.py +986 -0
  519. synkit/Mechanism/schema.py +264 -0
  520. synkit/Mechanism/stereo_state.py +416 -0
  521. synkit/Mechanism/symbols.py +91 -0
  522. synkit/Rule/Apply/__init__.py +35 -0
  523. synkit/Rule/Apply/conditions.py +45 -0
  524. synkit/Rule/Apply/dpo.py +998 -0
  525. synkit/Rule/Apply/rule_matcher.py +218 -0
  526. synkit/Rule/Apply/validation.py +354 -0
  527. synkit/Rule/Compose/__init__.py +106 -0
  528. synkit/Rule/Compose/_identity.py +43 -0
  529. synkit/Rule/Compose/composition.py +976 -0
  530. synkit/Rule/Compose/laws.py +439 -0
  531. synkit/Rule/Compose/search.py +771 -0
  532. synkit/Rule/Compose/synrule.py +170 -0
  533. synkit/Rule/Modify/__init__.py +0 -0
  534. synkit/Rule/Modify/implict_rule.py +56 -0
  535. synkit/Rule/Modify/longest_path.py +92 -0
  536. synkit/Rule/Modify/molecule_rule.py +115 -0
  537. synkit/Rule/Modify/prune_templates.py +78 -0
  538. synkit/Rule/Modify/rule_utils.py +194 -0
  539. synkit/Rule/Modify/strip_rule.py +97 -0
  540. synkit/Rule/__init__.py +28 -0
  541. synkit/Rule/generic_stereo.py +884 -0
  542. synkit/Rule/stereo_identity.py +271 -0
  543. synkit/Rule/syn_rule.py +1090 -0
  544. synkit/Synthesis/MSR/__init__.py +0 -0
  545. synkit/Synthesis/MSR/path_finder.py +239 -0
  546. synkit/Synthesis/Metrics/__init__.py +0 -0
  547. synkit/Synthesis/Metrics/_base.py +52 -0
  548. synkit/Synthesis/Metrics/_plot.py +129 -0
  549. synkit/Synthesis/Metrics/_ranking.py +179 -0
  550. synkit/Synthesis/RBL/__init__.py +80 -0
  551. synkit/Synthesis/RBL/engine.py +1249 -0
  552. synkit/Synthesis/RBL/matching.py +652 -0
  553. synkit/Synthesis/RBL/overlap.py +336 -0
  554. synkit/Synthesis/RBL/pipeline.py +376 -0
  555. synkit/Synthesis/RBL/policy.py +139 -0
  556. synkit/Synthesis/RBL/proof.py +370 -0
  557. synkit/Synthesis/RBL/reaction.py +506 -0
  558. synkit/Synthesis/RBL/state.py +169 -0
  559. synkit/Synthesis/RBL/validation.py +1060 -0
  560. synkit/Synthesis/Reactor/__init__.py +60 -0
  561. synkit/Synthesis/Reactor/core/__init__.py +1 -0
  562. synkit/Synthesis/Reactor/core/engine.py +967 -0
  563. synkit/Synthesis/Reactor/core/product.py +621 -0
  564. synkit/Synthesis/Reactor/core/rewrite.py +561 -0
  565. synkit/Synthesis/Reactor/core/strategy.py +44 -0
  566. synkit/Synthesis/Reactor/matching/__init__.py +1 -0
  567. synkit/Synthesis/Reactor/matching/mixin.py +920 -0
  568. synkit/Synthesis/Reactor/matching/policy.py +345 -0
  569. synkit/Synthesis/Reactor/matching/symmetry.py +309 -0
  570. synkit/Synthesis/Reactor/output/__init__.py +1 -0
  571. synkit/Synthesis/Reactor/output/deduplication.py +703 -0
  572. synkit/Synthesis/Reactor/output/policy.py +16 -0
  573. synkit/Synthesis/Reactor/output/serialization.py +485 -0
  574. synkit/Synthesis/Reactor/output/structural.py +893 -0
  575. synkit/Synthesis/Reactor/stereo/__init__.py +1 -0
  576. synkit/Synthesis/Reactor/stereo/assignment.py +35 -0
  577. synkit/Synthesis/Reactor/stereo/mixin.py +780 -0
  578. synkit/Synthesis/Reactor/variants/__init__.py +1 -0
  579. synkit/Synthesis/Reactor/variants/imbalanced.py +180 -0
  580. synkit/Synthesis/Reactor/variants/partial.py +84 -0
  581. synkit/Synthesis/Reactor/workflow/__init__.py +1 -0
  582. synkit/Synthesis/Reactor/workflow/batch.py +550 -0
  583. synkit/Synthesis/Reactor/workflow/benchmark.py +143 -0
  584. synkit/Synthesis/Reactor/workflow/postprocess.py +267 -0
  585. synkit/Synthesis/Reactor/workflow/rule_filter.py +210 -0
  586. synkit/Synthesis/__init__.py +0 -0
  587. synkit/Synthesis/reactor_utils.py +316 -0
  588. synkit/Utils/__init__.py +0 -0
  589. synkit/Utils/utils.py +172 -0
  590. synkit/Vis/__init__.py +91 -0
  591. synkit/Vis/crn/__init__.py +40 -0
  592. synkit/Vis/epd/__init__.py +20 -0
  593. synkit/Vis/epd/arrows.py +425 -0
  594. synkit/Vis/epd/chem.py +197 -0
  595. synkit/Vis/epd/constants.py +83 -0
  596. synkit/Vis/epd/layout.py +283 -0
  597. synkit/Vis/epd/mapping.py +51 -0
  598. synkit/Vis/epd/models.py +136 -0
  599. synkit/Vis/epd/render.py +543 -0
  600. synkit/Vis/epd/utils.py +108 -0
  601. synkit/Vis/epd/visualizer.py +811 -0
  602. synkit/Vis/graph_visualizer.py +375 -0
  603. synkit/Vis/its/__init__.py +19 -0
  604. synkit/Vis/its/drawer.py +615 -0
  605. synkit/Vis/its_drawer.py +35 -0
  606. synkit/Vis/molecule/__init__.py +31 -0
  607. synkit/Vis/molecule/drawer.py +563 -0
  608. synkit/Vis/molecule/reaction.py +285 -0
  609. synkit/Vis/molecule_drawer.py +33 -0
  610. synkit/Vis/mtg/__init__.py +17 -0
  611. synkit/Vis/mtg/drawer.py +769 -0
  612. synkit/Vis/mtg_drawer.py +34 -0
  613. synkit/Vis/pdf_writer.py +146 -0
  614. synkit/Vis/reaction/__init__.py +19 -0
  615. synkit/Vis/reaction/rule.py +141 -0
  616. synkit/Vis/reaction/rxn.py +532 -0
  617. synkit/Vis/reaction_drawer.py +41 -0
  618. synkit/Vis/space/__init__.py +17 -0
  619. synkit/Vis/space/chemical.py +80 -0
  620. synkit/Vis/space/embedding.py +87 -0
  621. synkit/Vis/vis_synedu/Vis/__init__.py +7 -0
  622. synkit/Vis/vis_synedu/Vis/dpo.py +862 -0
  623. synkit/Vis/vis_synedu/rxn_vis.py +377 -0
  624. synkit/Vis/vis_synedu/vis.py +501 -0
  625. synkit/Vis/visual_drawer.py +215 -0
  626. synkit/Vis/visual_model.py +520 -0
  627. synkit/__init__.py +3 -0
  628. synkit/_native.py +91 -0
  629. synkit/examples.py +50 -0
  630. synkit/version.py +23 -0
  631. synkit-1.6.5.dist-info/METADATA +156 -0
  632. synkit-1.6.5.dist-info/RECORD +636 -0
  633. synkit-1.6.5.dist-info/WHEEL +4 -0
  634. synkit-1.6.5.dist-info/licenses/LICENSE +21 -0
  635. synkit-1.6.5.dist-info/licenses/synkit/Chem/Mapper/solvers/native/cpp/src/symmetry/vendor/nauty/COPYRIGHT +44 -0
  636. 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 @@
1
+ """Optional native exact semiflow enumeration and siphon/trap closure.
2
+
3
+ Importing never invokes a compiler. Native builds are explicit and immutable.
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
15
+
16
+
17
+ from ._build import boost_include
18
+ 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
+
29
+ try:
30
+ 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
36
+
37
+
38
+ 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
+ )