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
@@ -0,0 +1,58 @@
1
+ cmake_minimum_required(VERSION 3.20)
2
+ project(synkit_crn VERSION 1.6.5 LANGUAGES CXX)
3
+
4
+ option(SYNKIT_CRN_EXACT "Build exact Boost-backed CRN analysis" ON)
5
+ if(SYNKIT_CRN_EXACT)
6
+ find_path(SYNKIT_CRN_BOOST_INCLUDE_DIR boost/multiprecision/cpp_int.hpp
7
+ HINTS "$ENV{BOOST_INCLUDE_DIR}" "$ENV{BOOST_ROOT}"
8
+ PATH_SUFFIXES include)
9
+ if(NOT SYNKIT_CRN_BOOST_INCLUDE_DIR)
10
+ message(FATAL_ERROR "CRN exact analysis requires Boost headers. Set BOOST_INCLUDE_DIR to the directory containing boost/.")
11
+ endif()
12
+ endif()
13
+
14
+ add_library(synkit_crn SHARED closure.cpp structural.cpp)
15
+ if(SYNKIT_CRN_EXACT)
16
+ target_sources(synkit_crn PRIVATE semiflows.cpp algebra.cpp pathway.cpp symmetry.cpp)
17
+ target_include_directories(synkit_crn PRIVATE "${SYNKIT_CRN_BOOST_INCLUDE_DIR}")
18
+ endif()
19
+ target_compile_features(synkit_crn PRIVATE cxx_std_17)
20
+ set_target_properties(synkit_crn PROPERTIES
21
+ CXX_EXTENSIONS OFF
22
+ WINDOWS_EXPORT_ALL_SYMBOLS ON
23
+ POSITION_INDEPENDENT_CODE ON)
24
+ set_property(TARGET synkit_crn APPEND PROPERTY LINK_DEPENDS
25
+ "${CMAKE_CURRENT_SOURCE_DIR}/CMakeLists.txt"
26
+ "${CMAKE_CURRENT_SOURCE_DIR}/write_manifest.cmake")
27
+ if(MSVC)
28
+ target_compile_definitions(synkit_crn PRIVATE NOMINMAX WIN32_LEAN_AND_MEAN)
29
+ set_property(TARGET synkit_crn PROPERTY MSVC_RUNTIME_LIBRARY
30
+ "MultiThreaded$<$<CONFIG:Debug>:Debug>")
31
+ elseif(MINGW)
32
+ target_link_options(synkit_crn PRIVATE -static)
33
+ endif()
34
+
35
+ set(boost_version null)
36
+ if(SYNKIT_CRN_EXACT)
37
+ file(STRINGS "${SYNKIT_CRN_BOOST_INCLUDE_DIR}/boost/version.hpp" boost_version
38
+ REGEX "^#define BOOST_VERSION [0-9]+$")
39
+ string(REGEX REPLACE ".* ([0-9]+)$" "\\1" boost_version "${boost_version}")
40
+ endif()
41
+ file(GENERATE OUTPUT "${CMAKE_CURRENT_BINARY_DIR}/crn-build.json" CONTENT
42
+ "{\"compiler\":\"${CMAKE_CXX_COMPILER_ID} ${CMAKE_CXX_COMPILER_VERSION}\",\"compiler_path\":\"${CMAKE_CXX_COMPILER}\",\"boost_version\":${boost_version}}\n")
43
+
44
+ add_custom_command(TARGET synkit_crn POST_BUILD
45
+ COMMAND "${CMAKE_COMMAND}"
46
+ "-DLIBRARY_FILE=$<TARGET_FILE:synkit_crn>"
47
+ "-DSOURCE_DIR=${CMAKE_CURRENT_SOURCE_DIR}"
48
+ "-DBUILD_METADATA=${CMAKE_CURRENT_BINARY_DIR}/crn-build.json"
49
+ "-DEXACT_ENABLED=${SYNKIT_CRN_EXACT}"
50
+ -P "${CMAKE_CURRENT_SOURCE_DIR}/write_manifest.cmake"
51
+ VERBATIM)
52
+
53
+ install(TARGETS synkit_crn
54
+ LIBRARY DESTINATION synkit/CRN/lib
55
+ RUNTIME DESTINATION synkit/CRN/lib)
56
+ install(FILES
57
+ "$<TARGET_FILE_DIR:synkit_crn>/$<TARGET_FILE_PREFIX:synkit_crn>$<TARGET_FILE_BASE_NAME:synkit_crn>.json"
58
+ DESTINATION synkit/CRN/lib)
@@ -0,0 +1,46 @@
1
+ #include "exact.h"
2
+ #include <map>
3
+ #include <set>
4
+ #include <functional>
5
+ using namespace crn_exact;
6
+ extern "C" {
7
+ int synkit_crn_algebra_abi(){return 1;}
8
+ int synkit_crn_matrix(std::size_t n,std::size_t m,const std::int64_t* input,int kernels,double seconds,char** output){
9
+ if(!output || !std::isfinite(seconds)||seconds<=0||seconds>1e9)return 2;*output=nullptr;Budget budget(seconds);
10
+ try{
11
+ Matrix s(n,std::vector<Rat>(m)),t(m,std::vector<Rat>(n));
12
+ for(std::size_t i=0;i<n;++i){budget.check();for(std::size_t j=0;j<m;++j)s[i][j]=t[j][i]=input[i*m+j];}
13
+ std::size_t rank=0;std::vector<std::vector<Int>> left,right;
14
+ if(kernels&1)left=kernel(t,n,budget,rank);else{auto copy=s;rank=rref(copy,m,budget).size();}
15
+ if(kernels&2){std::size_t ignored;right=kernel(s,m,budget,ignored);}
16
+ std::ostringstream out;out<<"{\"termination_reason\":\"complete\",\"rank\":"<<rank<<",\"left\":";matrix_json(out,left);out<<",\"right\":";matrix_json(out,right);out<<'}';return output_json(out.str(),output);
17
+ }catch(const Limit& l){return output_json(std::string("{\"termination_reason\":\"")+l.reason+"\"}",output);}catch(...){return 2;}
18
+ }
19
+ int synkit_crn_crnt(std::size_t n,std::size_t m,const std::int64_t* pre,const std::int64_t* post,double seconds,char** output){
20
+ if(!output || !std::isfinite(seconds)||seconds<=0||seconds>1e9)return 2;*output=nullptr;Budget budget(seconds);
21
+ try{
22
+ std::map<std::vector<std::int64_t>,std::size_t> index;std::vector<std::vector<std::int64_t>> complexes;
23
+ std::vector<std::pair<std::size_t,std::size_t>> arrows;
24
+ auto intern=[&](const std::int64_t* data,std::size_t j){std::vector<std::int64_t> column(n);for(std::size_t i=0;i<n;++i)column[i]=data[i*m+j];auto found=index.find(column);if(found!=index.end())return found->second;std::size_t id=complexes.size();index[column]=id;complexes.push_back(std::move(column));return id;};
25
+ Matrix vectors(m,std::vector<Rat>(n));
26
+ for(std::size_t j=0;j<m;++j){budget.check();auto a=intern(pre,j);auto b=intern(post,j);arrows.emplace_back(a,b);for(std::size_t i=0;i<n;++i)vectors[j][i]=Int(post[i*m+j])-Int(pre[i*m+j]);}
27
+ auto copy=vectors;std::size_t rank=rref(copy,n,budget).size(), count=complexes.size();
28
+ std::vector<std::vector<std::size_t>> adj(count),rev(count),undirected(count);
29
+ std::set<std::pair<std::size_t,std::size_t>> edges(arrows.begin(),arrows.end());
30
+ for(auto edge:edges){adj[edge.first].push_back(edge.second);rev[edge.second].push_back(edge.first);undirected[edge.first].push_back(edge.second);undirected[edge.second].push_back(edge.first);}
31
+ std::vector<int> component(count,-1),scc(count,-1);std::vector<std::vector<std::size_t>> classes;std::vector<std::size_t> order;std::vector<bool> seen(count,false);
32
+ std::function<void(std::size_t)> visit=[&](std::size_t v){budget.check();seen[v]=true;for(auto w:adj[v])if(!seen[w])visit(w);order.push_back(v);};
33
+ for(std::size_t v=0;v<count;++v)if(!seen[v])visit(v);
34
+ std::function<void(std::size_t,int)> assign=[&](std::size_t v,int c){budget.check();scc[v]=c;for(auto w:rev[v])if(scc[w]<0)assign(w,c);};
35
+ int sc=0;for(auto it=order.rbegin();it!=order.rend();++it)if(scc[*it]<0)assign(*it,sc++);
36
+ for(std::size_t v=0;v<count;++v)if(component[v]<0){int c=classes.size();classes.push_back({});std::vector<std::size_t> stack{v};component[v]=c;while(!stack.empty()){budget.check();auto x=stack.back();stack.pop_back();classes.back().push_back(x);for(auto w:undirected[x])if(component[w]<0){component[w]=c;stack.push_back(w);}}std::sort(classes.back().begin(),classes.back().end());}
37
+ std::vector<int> terminal(sc,1);for(auto edge:edges)if(scc[edge.first]!=scc[edge.second])terminal[scc[edge.first]]=0;
38
+ std::vector<int> deficiencies,terminal_counts;bool weak=true,reversible=true;
39
+ for(auto edge:edges)if(!edges.count({edge.second,edge.first}))reversible=false;
40
+ for(std::size_t c=0;c<classes.size();++c){Matrix local;std::set<int> strong;for(auto v:classes[c])strong.insert(scc[v]);if(strong.size()!=1)weak=false;
41
+ for(std::size_t j=0;j<m;++j)if(component[arrows[j].first]==int(c))local.push_back(vectors[j]);
42
+ auto r=rref(local,n,budget).size();deficiencies.push_back(int(classes[c].size())-1-int(r));int terminals=0;for(auto k:strong)terminals+=terminal[k];terminal_counts.push_back(terminals);}
43
+ std::ostringstream out;out<<"{\"termination_reason\":\"complete\",\"rank\":"<<rank<<",\"n_species\":"<<n<<",\"n_reactions\":"<<m<<",\"n_complexes\":"<<count<<",\"n_linkage_classes\":"<<classes.size()<<",\"n_terminal_strong_linkage_classes\":"<<std::count(terminal.begin(),terminal.end(),1)<<",\"deficiency\":"<<int(count)-int(classes.size())-int(rank)<<",\"is_weakly_reversible\":"<<(weak?"true":"false")<<",\"is_reversible\":"<<(reversible?"true":"false")<<",\"linkage_class_deficiencies\":";vector_json(out,deficiencies);out<<",\"terminal_counts\":";vector_json(out,terminal_counts);out<<",\"complex_coefficients\":";matrix_json(out,complexes);out<<'}';return output_json(out.str(),output);
44
+ }catch(const Limit& l){return output_json(std::string("{\"termination_reason\":\"")+l.reason+"\"}",output);}catch(...){return 2;}
45
+ }
46
+ }
@@ -0,0 +1,29 @@
1
+ // Exact Boolean incidence closure. Coefficients remain in the Python model.
2
+ #include <cstdint>
3
+ #include <cstddef>
4
+ #include <cstdlib>
5
+ extern "C" {
6
+ int synkit_crn_abi() { return 1; }
7
+ void synkit_crn_free_text(void* pointer) { std::free(pointer); }
8
+ int synkit_crn_closure(std::size_t words, std::size_t transitions,
9
+ const std::uint64_t* trigger, const std::uint64_t* required,
10
+ std::uint64_t* current) {
11
+ bool changed = true;
12
+ while (changed) {
13
+ changed = false;
14
+ for (std::size_t t=0; t<transitions; ++t) {
15
+ bool hit=false, satisfied=false;
16
+ for (std::size_t w=0; w<words; ++w) {
17
+ hit |= bool(trigger[t*words+w] & current[w]);
18
+ satisfied |= bool(required[t*words+w] & current[w]);
19
+ }
20
+ if (hit && !satisfied) {
21
+ for (std::size_t w=0; w<words; ++w)
22
+ current[w] &= ~trigger[t*words+w];
23
+ changed=true;
24
+ }
25
+ }
26
+ }
27
+ return 0;
28
+ }
29
+ }
synkit/CRN/cpp/exact.h ADDED
@@ -0,0 +1,55 @@
1
+ #ifndef SYNKIT_CRN_EXACT_H
2
+ #define SYNKIT_CRN_EXACT_H
3
+ #include <boost/multiprecision/cpp_int.hpp>
4
+ #include <boost/rational.hpp>
5
+ #include <algorithm>
6
+ #include <chrono>
7
+ #include <cmath>
8
+ #include <cstdint>
9
+ #include <cstdlib>
10
+ #include <cstring>
11
+ #include <sstream>
12
+ #include <vector>
13
+ namespace crn_exact {
14
+ using Int=boost::multiprecision::cpp_int;
15
+ using Rat=boost::rational<Int>;
16
+ using Matrix=std::vector<std::vector<Rat>>;
17
+ using Clock=std::chrono::steady_clock;
18
+ struct Limit { const char* reason; };
19
+ struct Budget {
20
+ Clock::time_point end;
21
+ explicit Budget(double seconds): end(Clock::now()+std::chrono::duration_cast<Clock::duration>(std::chrono::duration<double>(seconds))) {}
22
+ void check() const { if (Clock::now()>=end) throw Limit{"time_limit"}; }
23
+ };
24
+ inline Int gcd(Int a, Int b) { if(a<0)a=-a;if(b<0)b=-b;while(b!=0){Int r=a%b;a=std::move(b);b=std::move(r);}return a; }
25
+ inline std::vector<Int> primitive(const std::vector<Rat>& row) {
26
+ Int scale=1;for(const auto& v:row){Int d=v.denominator();scale=scale/gcd(scale,d)*d;}
27
+ std::vector<Int> out;Int divisor=0;
28
+ for(const auto& v:row){Int x=v.numerator()*(scale/v.denominator());divisor=gcd(divisor,x);out.push_back(std::move(x));}
29
+ if(divisor>1)for(auto& x:out)x/=divisor;
30
+ for(const auto& x:out)if(x!=0){if(x<0)for(auto& y:out)y=-y;break;}
31
+ return out;
32
+ }
33
+ inline std::vector<std::size_t> rref(Matrix& matrix,std::size_t columns,const Budget& budget) {
34
+ std::vector<std::size_t> pivots;std::size_t r=0;
35
+ for(std::size_t c=0;c<columns && r<matrix.size();++c){
36
+ budget.check();std::size_t p=r;while(p<matrix.size() && matrix[p][c]==0)++p;
37
+ if(p==matrix.size())continue;std::swap(matrix[r],matrix[p]);Rat pivot=matrix[r][c];
38
+ for(std::size_t j=c;j<columns;++j)matrix[r][j]/=pivot;
39
+ for(std::size_t i=0;i<matrix.size();++i){budget.check();if(i==r || matrix[i][c]==0)continue;Rat factor=matrix[i][c];
40
+ for(std::size_t j=c;j<columns;++j)matrix[i][j]-=factor*matrix[r][j];}
41
+ pivots.push_back(c);++r;
42
+ }
43
+ return pivots;
44
+ }
45
+ inline std::vector<std::vector<Int>> kernel(Matrix matrix,std::size_t columns,const Budget& budget,std::size_t& rank) {
46
+ auto pivots=rref(matrix,columns,budget);rank=pivots.size();std::vector<std::vector<Int>> out;
47
+ for(std::size_t c=0;c<columns;++c){budget.check();if(std::find(pivots.begin(),pivots.end(),c)!=pivots.end())continue;
48
+ std::vector<Rat> row(columns);row[c]=1;for(std::size_t r=0;r<pivots.size();++r)row[pivots[r]]=-matrix[r][c];out.push_back(primitive(row));}
49
+ return out;
50
+ }
51
+ template<class T> inline void vector_json(std::ostream& out,const std::vector<T>& row){out<<'[';for(std::size_t i=0;i<row.size();++i){if(i)out<<',';out<<row[i];}out<<']';}
52
+ template<class T> inline void matrix_json(std::ostream& out,const std::vector<std::vector<T>>& rows){out<<'[';for(std::size_t i=0;i<rows.size();++i){if(i)out<<',';vector_json(out,rows[i]);}out<<']';}
53
+ inline int output_json(const std::string& text,char** output){auto* p=static_cast<char*>(std::malloc(text.size()+1));if(!p)return 2;std::memcpy(p,text.c_str(),text.size()+1);*output=p;return 0;}
54
+ }
55
+ #endif
@@ -0,0 +1,46 @@
1
+ #include "exact.h"
2
+ #include <deque>
3
+ #include <unordered_set>
4
+ using namespace crn_exact;
5
+ namespace {
6
+ struct Node { std::vector<Int> marking; std::size_t parent, transition, depth; };
7
+ std::string key(const std::vector<Int>& marking){std::ostringstream out;for(const auto& x:marking)out<<x<<';';return out.str();}
8
+ }
9
+ extern "C" {
10
+ int synkit_crn_pathway_abi(){return 1;}
11
+ int synkit_crn_pathway(std::size_t n,std::size_t m,const std::int64_t* pre,const std::int64_t* post,
12
+ const std::int64_t* initial,const std::int64_t* exact,const std::int64_t* atleast,
13
+ std::size_t max_states,std::size_t max_depth,double seconds,int qualitative,char** output){
14
+ if(!output||!std::isfinite(seconds)||seconds<=0||seconds>1e9||!max_states)return 2;*output=nullptr;Budget budget(seconds);
15
+ std::string status="inconclusive",reason="time_limit";std::size_t explored=0,deepest=0;bool exhaustive=false,limited=false;
16
+ std::vector<std::size_t> certificate;
17
+ try{
18
+ auto goal=[&](const std::vector<Int>& marking){for(std::size_t i=0;i<n;++i)if((exact[i]>=0 && marking[i]!=exact[i]) || marking[i]<atleast[i])return false;return true;};
19
+ std::vector<Node> nodes;Node first;first.parent=std::size_t(-1);first.depth=0;for(std::size_t i=0;i<n;++i)first.marking.push_back(initial[i]);
20
+ if(goal(first.marking)){status="realizable";reason="certificate";}
21
+ else{
22
+ nodes.push_back(std::move(first));std::deque<std::size_t> queue{0};std::unordered_set<std::string> seen{key(nodes[0].marking)};bool found=false;
23
+ while(!queue.empty()&&!found){
24
+ budget.check();if(explored>=max_states)throw Limit{"state_limit"};auto index=queue.front();queue.pop_front();
25
+ // Copy: adding successors may reallocate the node vector.
26
+ Node current=nodes[index];++explored;deepest=std::max(deepest,current.depth);
27
+ for(std::size_t t=0;t<m;++t){
28
+ budget.check();bool enabled=true;for(std::size_t i=0;i<n;++i)if(current.marking[i]<(qualitative?(pre[i*m+t]>0?1:0):pre[i*m+t])){enabled=false;break;}
29
+ if(!enabled)continue;if(current.depth>=max_depth){limited=true;continue;}
30
+ Node child;child.parent=index;child.transition=t;child.depth=current.depth+1;child.marking=current.marking;
31
+ for(std::size_t i=0;i<n;++i){if(qualitative){if(post[i*m+t]>0)child.marking[i]=1;}else child.marking[i]+=Int(post[i*m+t])-Int(pre[i*m+t]);}
32
+ if(goal(child.marking)){
33
+ certificate.push_back(t);auto p=index;while(nodes[p].parent!=std::size_t(-1)){certificate.push_back(nodes[p].transition);p=nodes[p].parent;}std::reverse(certificate.begin(),certificate.end());
34
+ deepest=std::max(deepest,child.depth);status="realizable";reason="certificate";found=true;break;
35
+ }
36
+ auto signature=key(child.marking);if(seen.insert(signature).second){
37
+ if(nodes.size()>=max_states*16)throw Limit{"frontier_limit"};queue.push_back(nodes.size());nodes.push_back(std::move(child));}
38
+ }
39
+ }
40
+ if(!found){status=limited?"inconclusive":"unrealizable";reason=limited?"depth_limit":"exhausted";exhaustive=!limited;}
41
+ }
42
+ }catch(const Limit& limit){reason=limit.reason;status="inconclusive";certificate.clear();}catch(const std::bad_alloc&){reason="allocation_failure";}catch(...){return 2;}
43
+ std::ostringstream out;out<<"{\"status\":\""<<status<<"\",\"termination_reason\":\""<<reason<<"\",\"explored_states\":"<<explored<<",\"max_depth_reached\":"<<deepest<<",\"exhaustive\":"<<(exhaustive?"true":"false")<<",\"certificate\":";
44
+ if(status=="realizable")vector_json(out,certificate);else out<<"null";out<<'}';return output_json(out.str(),output);
45
+ }
46
+ }
@@ -0,0 +1,209 @@
1
+ // Exact nonnegative cone generators by Farkas elimination.
2
+ // Boost.Multiprecision is header-only; coefficients have arbitrary precision.
3
+ #include <boost/multiprecision/cpp_int.hpp>
4
+ #include <algorithm>
5
+ #include <chrono>
6
+ #include <cmath>
7
+ #include <cstdint>
8
+ #include <cstdlib>
9
+ #include <cstring>
10
+ #include <limits>
11
+ #include <sstream>
12
+ #include <stdexcept>
13
+ #include <string>
14
+ #include <vector>
15
+
16
+ namespace {
17
+ using Integer = boost::multiprecision::cpp_int;
18
+ using Clock = std::chrono::steady_clock;
19
+ struct Limit { const char* reason; };
20
+ struct Row {
21
+ std::vector<Integer> values;
22
+ std::vector<std::uint64_t> support;
23
+ std::size_t support_size = 0;
24
+ };
25
+ struct Search {
26
+ std::size_t n, columns, max_rows, max_results, max_bits;
27
+ std::uint64_t max_candidates, candidates = 0;
28
+ std::size_t peak_rows = 0, eliminated = 0;
29
+ Clock::time_point deadline;
30
+ void check() const {
31
+ if (Clock::now() >= deadline) throw Limit{"time_limit"};
32
+ }
33
+ bool full_rank(const std::int64_t* matrix) const {
34
+ if (n > columns) return false;
35
+ constexpr std::int64_t prime = 1000003;
36
+ std::vector<std::vector<std::int64_t>> work(n, std::vector<std::int64_t>(columns));
37
+ for (std::size_t i=0; i<n; ++i) {
38
+ check();
39
+ for (std::size_t j=0; j<columns; ++j) {
40
+ auto v = matrix[i*columns+j] % prime;
41
+ work[i][j] = v < 0 ? v+prime : v;
42
+ }
43
+ }
44
+ std::size_t rank=0;
45
+ for (std::size_t col=0; col<columns && rank<n; ++col) {
46
+ check();
47
+ std::size_t pivot=rank;
48
+ while (pivot<n && work[pivot][col]==0) ++pivot;
49
+ if (pivot==n) continue;
50
+ std::swap(work[pivot], work[rank]);
51
+ std::int64_t inverse=1, power=prime-2, base=work[rank][col];
52
+ while (power) { if (power&1) inverse=(inverse*base)%prime; base=(base*base)%prime; power>>=1; }
53
+ for (std::size_t j=col; j<columns; ++j) work[rank][j]=(work[rank][j]*inverse)%prime;
54
+ for (std::size_t i=rank+1; i<n; ++i) {
55
+ check();
56
+ auto factor=work[i][col];
57
+ if (!factor) continue;
58
+ for (std::size_t j=col; j<columns; ++j)
59
+ work[i][j]=(work[i][j] - factor*work[rank][j]%prime + prime)%prime;
60
+ }
61
+ ++rank;
62
+ }
63
+ return rank==n;
64
+ }
65
+ void normalize(Row& row) const {
66
+ Integer g = 0;
67
+ for (std::size_t i=0; i<n; ++i) {
68
+ check();
69
+ if (row.values[i] != 0) {
70
+ if (max_bits && boost::multiprecision::msb(row.values[i]) >= max_bits)
71
+ throw Limit{"coefficient_limit"};
72
+ Integer b = row.values[i];
73
+ while (b != 0) { Integer r = g % b; g = std::move(b); b = std::move(r); }
74
+ if (g == 1) break;
75
+ }
76
+ }
77
+ if (g > 1) for (auto& v: row.values) { check(); v /= g; }
78
+ row.support.assign((n+63)/64, 0);
79
+ row.support_size = 0;
80
+ for (std::size_t i=0; i<n; ++i) if (row.values[i] != 0) {
81
+ if (max_bits && boost::multiprecision::msb(row.values[i]) >= max_bits)
82
+ throw Limit{"coefficient_limit"};
83
+ row.support[i/64] |= std::uint64_t(1) << (i%64);
84
+ ++row.support_size;
85
+ }
86
+ }
87
+ static bool subset(const Row& a, const Row& b) {
88
+ if (a.support_size > b.support_size) return false;
89
+ for (std::size_t w=0; w<a.support.size(); ++w)
90
+ if (a.support[w] & ~b.support[w]) return false;
91
+ return true;
92
+ }
93
+ void insert(std::vector<Row>& kept, Row row) {
94
+ check();
95
+ // Incremental antichain filtering avoids materializing all pair rows.
96
+ for (const auto& k: kept) {
97
+ check();
98
+ if (subset(k, row)) return;
99
+ }
100
+ kept.erase(std::remove_if(kept.begin(), kept.end(), [&](const Row& k) {
101
+ check(); return subset(row, k);
102
+ }), kept.end());
103
+ if (kept.size() >= max_rows) throw Limit{"row_limit"};
104
+ kept.push_back(std::move(row));
105
+ peak_rows = std::max(peak_rows, kept.size());
106
+ }
107
+ };
108
+ char* copy_text(const std::string& text) {
109
+ auto* buffer = static_cast<char*>(std::malloc(text.size()+1));
110
+ if (!buffer) return nullptr;
111
+ std::memcpy(buffer, text.c_str(), text.size()+1);
112
+ return buffer;
113
+ }
114
+ }
115
+ extern "C" {
116
+ int synkit_crn_semiflows_abi() { return 1; }
117
+ // Returns JSON in *output, owned by caller via synkit_crn_free_text.
118
+ // On any resource limit no intermediate (non-kernel) tableau rows are exposed.
119
+ int synkit_crn_semiflows(std::size_t n, std::size_t columns, const std::int64_t* matrix,
120
+ double seconds, std::uint64_t max_candidates,
121
+ std::size_t max_rows, std::size_t max_results, std::size_t max_bits,
122
+ char** output) {
123
+ if (!output || !std::isfinite(seconds) || seconds <= 0 || seconds > 1e9) return 2;
124
+ *output = nullptr;
125
+ Search search{n, columns, max_rows, max_results, max_bits, max_candidates};
126
+ search.deadline = Clock::now() + std::chrono::duration_cast<Clock::duration>(std::chrono::duration<double>(seconds));
127
+ const char* reason = "complete";
128
+ std::vector<Row> rows;
129
+ try {
130
+ const bool empty_kernel = search.full_rank(matrix);
131
+ for (std::size_t i=0; !empty_kernel && i<n; ++i) {
132
+ search.check();
133
+ Row row;
134
+ row.values.resize(n+columns);
135
+ row.values[i] = 1;
136
+ for (std::size_t j=0; j<columns; ++j) row.values[n+j] = matrix[i*columns+j];
137
+ search.normalize(row);
138
+ if (rows.size() >= max_rows) throw Limit{"row_limit"};
139
+ rows.push_back(std::move(row));
140
+ }
141
+ search.peak_rows = rows.size();
142
+ for (std::size_t col=0; col<columns && !rows.empty(); ++col) {
143
+ search.check();
144
+ std::vector<std::size_t> pos, neg;
145
+ std::vector<Row> kept;
146
+ for (std::size_t i=0; i<rows.size(); ++i) {
147
+ const auto& v = rows[i].values[n+col];
148
+ if (v > 0) pos.push_back(i);
149
+ else if (v < 0) neg.push_back(i);
150
+ else kept.push_back(rows[i]); // Existing rows already form an antichain.
151
+ }
152
+ for (auto pi: pos) for (auto ni: neg) {
153
+ search.check();
154
+ if (search.candidates >= max_candidates) throw Limit{"candidate_limit"};
155
+ ++search.candidates;
156
+ const Row& p = rows[pi]; const Row& m = rows[ni];
157
+ // Positive combinations have exactly the union support. Reject
158
+ // dominated supports before arbitrary-precision arithmetic.
159
+ Row support_union;
160
+ support_union.support.resize(p.support.size());
161
+ for (std::size_t w=0; w<p.support.size(); ++w) {
162
+ auto word=p.support[w] | m.support[w];
163
+ support_union.support[w]=word;
164
+ while (word) { word &= word-1; ++support_union.support_size; }
165
+ }
166
+ bool dominated=false;
167
+ for (const auto& k: kept) {
168
+ search.check();
169
+ if (Search::subset(k, support_union)) { dominated=true; break; }
170
+ }
171
+ if (dominated) continue;
172
+ Integer a = p.values[n+col], b = -m.values[n+col];
173
+ Row combined;
174
+ combined.values.resize(n+columns);
175
+ for (std::size_t j=0; j<n+columns; ++j) {
176
+ search.check();
177
+ combined.values[j] = b*p.values[j] + a*m.values[j];
178
+ }
179
+ search.normalize(combined);
180
+ search.insert(kept, std::move(combined));
181
+ }
182
+ rows = std::move(kept);
183
+ ++search.eliminated;
184
+ }
185
+ if (rows.size() > max_results) throw Limit{"result_limit"};
186
+ } catch (const Limit& limit) {
187
+ reason = limit.reason;
188
+ rows.clear();
189
+ } catch (const std::bad_alloc&) {
190
+ reason = "allocation_failure";
191
+ rows.clear();
192
+ } catch (...) { return 2; }
193
+ try {
194
+ std::ostringstream out;
195
+ out << "{\"termination_reason\":\"" << reason << "\",\"candidates\":" << search.candidates
196
+ << ",\"peak_rows\":" << search.peak_rows << ",\"eliminated_columns\":" << search.eliminated
197
+ << ",\"flows\":[";
198
+ for (std::size_t r=0; r<rows.size(); ++r) {
199
+ if (r) out << ',';
200
+ out << '[';
201
+ for (std::size_t i=0; i<n; ++i) { if (i) out << ','; out << rows[r].values[i]; }
202
+ out << ']';
203
+ }
204
+ out << "]}";
205
+ *output = copy_text(out.str());
206
+ return *output ? 0 : 2;
207
+ } catch (...) { return 2; }
208
+ }
209
+ }