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
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  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
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  328. synkit/Chem/Reaction/standardize.py +203 -0
  329. synkit/Chem/Reaction/tautomerize.py +205 -0
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  436. synkit/Graph/Mech/electron_accounting.py +200 -0
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  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
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  470. synkit/Graph/Stereo/rdkit_resonance.py +140 -0
  471. synkit/Graph/Stereo/reaction_interchange.py +266 -0
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  477. synkit/Graph/Wildcard/graph_wc.py +303 -0
  478. synkit/Graph/Wildcard/its_merge.py +857 -0
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  499. synkit/IO/gml_to_nx.py +150 -0
  500. synkit/IO/graph_to_mol.py +199 -0
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  511. synkit/Mechanism/electron_models.py +725 -0
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  516. synkit/Mechanism/neighbor_stereo.py +312 -0
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  530. synkit/Rule/Compose/laws.py +439 -0
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  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 +1,13 @@
1
+
2
+ #ifndef SYNKIT_PRIVATE_CLASS_STREAM_H
3
+ #define SYNKIT_PRIVATE_CLASS_STREAM_H
4
+ #include "synkit_mapper/symmetry/classification.h"
5
+ namespace synkit_mapper::detail {
6
+ struct ClassStream;
7
+ ClassStream *class_stream_create(const SynkitClassProblem &,double,int64_t,
8
+ int64_t,void *,SynkitClassCallback,void *,bool);
9
+ int class_stream_push(ClassStream *,const int32_t *,int64_t);
10
+ void class_stream_finish(ClassStream *,SynkitClassStatistics &);
11
+ void class_stream_delete(ClassStream *);
12
+ }
13
+ #endif
@@ -0,0 +1,455 @@
1
+ #include "synkit_mapper/symmetry/cpabs.h"
2
+ #include "synkit_mapper/core/runtime.h"
3
+ #include "synkit_mapper/pabs/seed.h"
4
+ #include "synkit_mapper/astar/bound.h"
5
+
6
+ #include <functional>
7
+ #include <limits>
8
+ #include <numeric>
9
+ #include <set>
10
+ #include <utility>
11
+
12
+ namespace synkit_mapper {
13
+ namespace {
14
+ using Perm=std::vector<int32_t>;
15
+ using Matching=std::vector<int32_t>; // sorted r*n+p pairs; arbitrary source set
16
+ using Group=std::vector<Perm>;
17
+ thread_local SynkitCPABSProfile profile;
18
+ thread_local SynkitCPABSProfileV2 detailed;
19
+
20
+ // Close only admitted generators. If adding one would exceed the explicit
21
+ // quotient budget, retain the previous closed subgroup, never an open prefix.
22
+ Group bounded_subgroup(const Group &witnesses,int n,size_t cap,Budget &budget) {
23
+ Perm identity(n);std::iota(identity.begin(),identity.end(),0);
24
+ Group group{identity},generators;
25
+ std::set<Perm> known{identity};
26
+ for(const auto &witness:witnesses) {
27
+ budget.check();if(known.count(witness)) continue;
28
+ Group candidate{identity},basis=generators;basis.push_back(witness);
29
+ std::set<Perm> seen{identity};bool over=false;
30
+ for(size_t k=0;k<candidate.size()&&!over;++k) for(const auto &g:basis) {
31
+ budget.check();Perm image(n);for(int i=0;i<n;++i) image[i]=g[candidate[k][i]];
32
+ if(seen.insert(image).second) {candidate.push_back(std::move(image));if(candidate.size()>cap) {over=true;break;}}
33
+ }
34
+ if(!over) {group=std::move(candidate);known=std::move(seen);generators=std::move(basis);}
35
+ }
36
+ return group;
37
+ }
38
+
39
+ // Exact twin symmetric factors are represented implicitly. The quotient group
40
+ // is enumerated only on the blocks; exceeding a discovery cap retains all
41
+ // twin factors and retains a closed bounded quotient subgroup.
42
+ struct EndpointSymmetry {
43
+ std::vector<Perm> blocks;
44
+ Perm block_of;
45
+ Group quotient;
46
+ bool fallback=false;
47
+ int64_t order=1;
48
+ };
49
+ int64_t multiply_order(int64_t a,int64_t b) {
50
+ if(a<0||b<0||a>std::numeric_limits<int64_t>::max()/b) return -1;
51
+ return a*b;
52
+ }
53
+ EndpointSymmetry endpoint_group(const Problem &p,bool product,Budget &budget) {
54
+ auto weights=product?p.b2:p.a2;
55
+ auto types=product?p.types_p:p.types_r;
56
+ auto colors=product?p.node_colors_p:p.node_colors_r;
57
+ auto edges=product?p.edge_colors_p:p.edge_colors_r;
58
+ EndpointSymmetry result;result.block_of.assign(p.n,-1);
59
+ auto twins=[&](int i,int j) {
60
+ if(types[i]!=types[j]||(colors&&colors[i]!=colors[j])||(edges&&edges[i*p.n+i]!=edges[j*p.n+j])) return false;
61
+ for(int k=0;k<p.n;++k) if(k!=i&&k!=j &&
62
+ (weights[i*p.n+k]!=weights[j*p.n+k] ||
63
+ (edges&&edges[i*p.n+k]!=edges[j*p.n+k]))) return false;
64
+ return true;
65
+ };
66
+ for(int i=0;i<p.n;++i) if(result.block_of[i]<0) {
67
+ budget.check();
68
+ int id=static_cast<int>(result.blocks.size());Perm block{i};result.block_of[i]=id;
69
+ for(int j=i+1;j<p.n;++j) if(result.block_of[j]<0&&twins(i,j)) {block.push_back(j);result.block_of[j]=id;}
70
+ for(size_t k=2;k<=block.size();++k) result.order=multiply_order(result.order,k);
71
+ result.blocks.push_back(std::move(block));
72
+ }
73
+ int m=static_cast<int>(result.blocks.size());
74
+ std::vector<Perm> choices(m);
75
+ std::vector<std::vector<int64_t>> initial(m);
76
+ for(int i=0;i<m;++i) {
77
+ int atom=result.blocks[i][0],second=result.blocks[i].size()>1?result.blocks[i][1]:atom;
78
+ initial[i]={static_cast<int64_t>(result.blocks[i].size()),types[atom],colors?colors[atom]:0,
79
+ weights[atom*p.n+second],edges?edges[atom*p.n+second]:0};
80
+ }
81
+ Perm refined(m);
82
+ auto intern=[&](const std::vector<std::vector<int64_t>> &signatures) {
83
+ std::map<std::vector<int64_t>,int> ids;
84
+ for(const auto &signature:signatures) ids.emplace(signature,0);
85
+ int next=0;for(auto &entry:ids) entry.second=next++;
86
+ Perm labels;for(const auto &signature:signatures) labels.push_back(ids.at(signature));return labels;
87
+ };
88
+ refined=intern(initial);
89
+ for(int round=0;round<m;++round) {
90
+ budget.check();auto signatures=initial;
91
+ for(int i=0;i<m;++i) {
92
+ std::vector<std::vector<int64_t>> neighbors;
93
+ for(int j=0;j<m;++j) if(i!=j) {
94
+ int x=result.blocks[i][0],y=result.blocks[j][0];
95
+ neighbors.push_back({refined[j],weights[x*p.n+y],edges?edges[x*p.n+y]:0});
96
+ }
97
+ std::sort(neighbors.begin(),neighbors.end());
98
+ signatures[i].push_back(refined[i]);
99
+ for(const auto &neighbor:neighbors) signatures[i].insert(signatures[i].end(),neighbor.begin(),neighbor.end());
100
+ }
101
+ Perm next=intern(signatures);if(next==refined) break;refined=std::move(next);
102
+ }
103
+ for(int i=0;i<m;++i) for(int j=0;j<m;++j) if(refined[i]==refined[j]) choices[i].push_back(j);
104
+ Perm mapping(m,-1),used(m,0);
105
+ int64_t nodes=0;bool over=false;
106
+ std::function<void(int)> visit=[&](int depth) {
107
+ budget.check();if(++nodes>200000||result.quotient.size()>256) {over=true;return;}
108
+ if(depth==m) {result.quotient.push_back(mapping);return;}
109
+ int chosen=-1;Perm valid_choices;
110
+ for(int i=0;i<m;++i) if(mapping[i]<0) {
111
+ Perm valid;
112
+ for(int j:choices[i]) if(!used[j]) {
113
+ bool compatible=true;
114
+ for(int k=0;k<m;++k) if(mapping[k]>=0) {
115
+ int x=result.blocks[i][0],y=result.blocks[k][0],u=result.blocks[j][0],v=result.blocks[mapping[k]][0];
116
+ if(weights[x*p.n+y]!=weights[u*p.n+v]||(edges&&edges[x*p.n+y]!=edges[u*p.n+v])) {compatible=false;break;}
117
+ }
118
+ if(compatible) valid.push_back(j);
119
+ }
120
+ if(valid.empty()) return;
121
+ if(chosen<0||valid.size()<valid_choices.size()) {chosen=i;valid_choices=std::move(valid);}
122
+ }
123
+ for(int j:valid_choices) {
124
+ mapping[chosen]=j;used[j]=1;visit(depth+1);mapping[chosen]=-1;used[j]=0;if(over) return;
125
+ }
126
+ };
127
+ visit(0);profile.discovery_nodes+=nodes;
128
+ if(over||result.quotient.size()>256) {
129
+ result.fallback=true;result.quotient=bounded_subgroup(result.quotient,m,256,budget);
130
+ }
131
+ if(result.quotient.empty()) throw std::logic_error("Endpoint quotient identity missing");
132
+ result.order=multiply_order(result.order,result.quotient.size());
133
+ return result;
134
+ }
135
+ EndpointSymmetry identity_group(int n) {
136
+ EndpointSymmetry result;result.block_of.resize(n);Perm id(n);
137
+ for(int i=0;i<n;++i) {result.blocks.push_back(Perm{i});result.block_of[i]=id[i]=i;}
138
+ result.quotient={id};return result;
139
+ }
140
+
141
+ // An orbit of the two independent twin factors is exactly its block-flow
142
+ // matrix. Greedy earliest source/target vertices give its lexicographic minimum.
143
+ Matching twin_canonical(const Matching &matching,const EndpointSymmetry &r,
144
+ const EndpointSymmetry &p,const Perm &rg,const Perm &pg,int n) {
145
+ std::map<std::pair<int,int>,int> cells;
146
+ std::vector<int> row_counts(r.blocks.size(),0),row_used(r.blocks.size(),0),column_used(p.blocks.size(),0);
147
+ for(int pair:matching) {
148
+ int a=rg[r.block_of[pair/n]],b=pg[p.block_of[pair%n]];
149
+ ++cells[{a,b}];++row_counts[a];
150
+ }
151
+ Perm selected;
152
+ for(size_t a=0;a<r.blocks.size();++a) for(int k=0;k<row_counts[a];++k) selected.push_back(r.blocks[a][k]);
153
+ std::sort(selected.begin(),selected.end());Matching result;
154
+ for(int source:selected) {
155
+ int a=r.block_of[source],chosen=-1,target=n;
156
+ for(const auto &entry:cells) if(entry.first.first==a&&entry.second) {
157
+ int b=entry.first.second,next=p.blocks[b][column_used[b]];
158
+ if(next<target) {target=next;chosen=b;}
159
+ }
160
+ if(chosen<0) throw std::logic_error("Invalid twin flow");
161
+ result.push_back(source*n+target);--cells[{a,chosen}];++column_used[chosen];++row_used[a];
162
+ }
163
+ return result;
164
+ }
165
+
166
+ struct Traversal {
167
+ const Problem &p;
168
+ const Request &request;
169
+ Callback callback;
170
+ void *userdata;
171
+ Statistics &stats;
172
+ Budget budget;
173
+ EndpointSymmetry rows,columns;
174
+ int64_t best=std::numeric_limits<int64_t>::max();
175
+ int64_t threshold=std::numeric_limits<int64_t>::max();
176
+ bool optimization=false;
177
+ int64_t pending=0;
178
+ Matching base;
179
+ Perm variable_sources,base_source;
180
+ std::vector<Perm> prefix_counts,next_block_possible;
181
+ Traversal(const Problem &problem,const Request &r,Callback cb,void *data,Statistics &s)
182
+ :p(problem),request(r),callback(cb),userdata(data),stats(s),budget(r) {}
183
+ // Singleton hard types force these pairs in every full compatible map.
184
+ // Both endpoint groups fix them pointwise, including bounded subgroups.
185
+ void prepare_root() {
186
+ std::map<int32_t,Perm> source_types,target_types;
187
+ for(int i=0;i<p.n;++i) {
188
+ budget.check();source_types[p.types_r[i]].push_back(i);
189
+ target_types[p.types_p[i]].push_back(i);
190
+ }
191
+ base_source.assign(p.n,0);
192
+ for(int i=0;i<p.n;++i) {
193
+ if(source_types[p.types_r[i]].size()==1) {
194
+ const auto &targets=target_types.at(p.types_r[i]);
195
+ if(targets.size()!=1) throw std::logic_error("Incompatible forced type");
196
+ base.push_back(i*p.n+targets.front());base_source[i]=1;
197
+ } else variable_sources.push_back(i);
198
+ }
199
+ prefix_counts.push_back(Perm(rows.blocks.size(),0));
200
+ for(int pair:base) ++prefix_counts.back()[rows.block_of[pair/p.n]];
201
+ for(int i:variable_sources) {
202
+ budget.check();prefix_counts.push_back(prefix_counts.back());
203
+ ++prefix_counts.back()[rows.block_of[i]];
204
+ }
205
+ next_block_possible.assign(variable_sources.size(),Perm(rows.blocks.size(),-1));
206
+ }
207
+ bool prefix_domain(const Matching &matching) const {
208
+ size_t next=0;
209
+ for(int pair:matching) if(!base_source[pair/p.n]) {
210
+ if(next>=variable_sources.size()||pair/p.n!=variable_sources[next++]) return false;
211
+ }
212
+ return matching.size()==base.size()+next;
213
+ }
214
+ // Necessary domain-orbit test only. Twins realize every subset of a block
215
+ // with the specified cardinality; quotient permutations move whole blocks.
216
+ // Full canonicalization and its actual prefix test remain mandatory.
217
+ bool possible_prefix_extension(size_t matched,int block) {
218
+ const size_t depth=matched-base.size();
219
+ auto &answer=next_block_possible.at(depth).at(block);
220
+ if(answer>=0) return answer;
221
+ Perm counts=prefix_counts.at(depth);++counts[block];
222
+ const auto &wanted=prefix_counts.at(depth+1);
223
+ for(const auto &g:rows.quotient) {
224
+ budget.check();bool equal=true;
225
+ for(size_t a=0;a<counts.size();++a) if(counts[a]!=wanted[g[a]]) {equal=false;break;}
226
+ if(equal) {answer=1;return true;}
227
+ }
228
+ answer=0;return false;
229
+ }
230
+ Matching canonical(const Matching &matching) {
231
+ budget.check();
232
+ auto start=Clock::now();++profile.canonical_calls;
233
+ Matching best_matching=matching,image;image.reserve(matching.size());
234
+ for(const auto &row:rows.quotient) for(const auto &column:columns.quotient) {
235
+ budget.check();image=twin_canonical(matching,rows,columns,row,column,p.n);
236
+ if(image<best_matching) best_matching=image;
237
+ }
238
+ profile.canonical_seconds+=elapsed(start);
239
+ return best_matching;
240
+ }
241
+ int64_t partial_cost(const Matching &matching) {
242
+ int64_t value=0;
243
+ for(size_t i=0;i<matching.size();++i) for(size_t j=i+1;j<matching.size();++j)
244
+ value+=std::abs(p.a2[(matching[i]/p.n)*p.n+matching[j]/p.n]-
245
+ p.b2[(matching[i]%p.n)*p.n+matching[j]%p.n]);
246
+ return value;
247
+ }
248
+ int64_t lower_bound(const Matching &matching) {
249
+ auto start=Clock::now();++detailed.bound_calls;
250
+ Perm mapping(p.n,-1);for(int pair:matching) mapping[pair/p.n]=pair%p.n;
251
+ int64_t value=astar::partial_lower_bound2(p.n,p.a2,p.b2,p.types_r,p.types_p,mapping,[&](){budget.check();});
252
+ detailed.bound_seconds+=elapsed(start);return value;
253
+ }
254
+ void seed() {
255
+ auto started=Clock::now();
256
+ // The controlled variant shares PABS's complete input-only seed policy.
257
+ // This changes only a feasible optimization upper bound, never the
258
+ // canonical-parent extension tree or numeric exact/at-most enumeration.
259
+ std::vector<int32_t> shared_mapping;
260
+ int64_t shared_incumbent=-1,shared_lower=-1;
261
+ auto retain_shared=[&]() {
262
+ if(static_cast<int>(shared_mapping.size())!=p.n||shared_incumbent<0) return;
263
+ std::vector<bool> seen(p.n,false);
264
+ for(int i=0;i<p.n;++i) {
265
+ const int j=shared_mapping[i];
266
+ if(j<0||j>=p.n||seen[j]||p.types_r[i]!=p.types_p[j])
267
+ throw std::logic_error("cPABS shared seed is not a typed bijection");
268
+ seen[j]=true;
269
+ }
270
+ if(mapping_cost2(p,shared_mapping)!=shared_incumbent)
271
+ throw std::logic_error("cPABS shared seed rescore mismatch");
272
+ if(shared_lower>shared_incumbent)
273
+ throw std::logic_error("cPABS shared lower bound exceeds feasible seed");
274
+ best=std::min(best,shared_incumbent);stats.incumbent2=best;
275
+ stats.lower_bound2=std::max(stats.lower_bound2,shared_lower);
276
+ detailed.seed_cost2=best;detailed.seed_seconds=elapsed(started);
277
+ };
278
+ try {
279
+ if(pabs::prepare_seed(p,budget,true,shared_mapping,shared_incumbent,shared_lower)) {
280
+ if(static_cast<int>(shared_mapping.size())!=p.n||shared_incumbent<0)
281
+ throw std::logic_error("cPABS shared seed helper returned no feasible map");
282
+ retain_shared();return;
283
+ }
284
+ } catch(const Stop &) {
285
+ // The helper publishes a valid incumbent before checking its deadline.
286
+ retain_shared();detailed.seed_seconds=elapsed(started);throw;
287
+ }
288
+ // Keep cPABS's former seed policy outside the shared PABS helper domain.
289
+ Perm source(p.n),target(p.n);std::iota(source.begin(),source.end(),0);target=source;
290
+ std::vector<int64_t> left(p.n),right(p.n);
291
+ for(int i=0;i<p.n;++i) for(int j=0;j<p.n;++j) {left[i]+=p.a2[i*p.n+j];right[i]+=p.b2[i*p.n+j];}
292
+ std::stable_sort(source.begin(),source.end(),[&](int i,int j){return std::make_pair(p.types_r[i],left[i])<std::make_pair(p.types_r[j],left[j]);});
293
+ std::stable_sort(target.begin(),target.end(),[&](int i,int j){return std::make_pair(p.types_p[i],right[i])<std::make_pair(p.types_p[j],right[j]);});
294
+ Perm mapping(p.n);for(int k=0;k<p.n;++k) mapping[source[k]]=target[k];
295
+ auto improve=[&](Perm candidate) {
296
+ int64_t candidate_cost=mapping_cost2(p,candidate);
297
+ best=std::min(best,candidate_cost);stats.incumbent2=best;
298
+ for(int pass=0;pass<8;++pass) {
299
+ budget.check();bool improved=false;
300
+ for(int i=0;i<p.n;++i) for(int j=i+1;j<p.n;++j) if(p.types_r[i]==p.types_r[j]) {
301
+ budget.check();int64_t delta=0;
302
+ for(int k=0;k<p.n;++k) if(k!=i&&k!=j) {
303
+ delta+=std::abs(p.a2[i*p.n+k]-p.b2[candidate[j]*p.n+candidate[k]])+std::abs(p.a2[j*p.n+k]-p.b2[candidate[i]*p.n+candidate[k]])-
304
+ std::abs(p.a2[i*p.n+k]-p.b2[candidate[i]*p.n+candidate[k]])-std::abs(p.a2[j*p.n+k]-p.b2[candidate[j]*p.n+candidate[k]]);
305
+ }
306
+ if(delta<0) {
307
+ std::swap(candidate[i],candidate[j]);candidate_cost+=delta;improved=true;
308
+ best=std::min(best,candidate_cost);stats.incumbent2=best;
309
+ }
310
+ }
311
+ if(!improved) break;
312
+ }
313
+ if(mapping_cost2(p,candidate)!=candidate_cost) throw std::logic_error("cPABS seed rescore mismatch");
314
+ };
315
+ improve(mapping);
316
+ // Same typed profile-LAP relaxation as the PABS starting assignment.
317
+ // Keep the old degree seed as a second candidate, so the feasible upper
318
+ // bound cannot regress. Neither seed uses an annotation or narrows search.
319
+ improve(astar::profile_assignment_seed(p.n,p.a2,p.b2,p.types_r,p.types_p,
320
+ [&](){budget.check();}));
321
+ stats.incumbent2=best;
322
+ detailed.seed_cost2=best;detailed.seed_seconds=elapsed(started);
323
+ }
324
+ void leaf(const Matching &matching,int64_t cost) {
325
+ ++stats.leaves;
326
+ if(optimization) {
327
+ best=std::min(best,cost);stats.incumbent2=best;return;
328
+ }
329
+ if((request.query==SYNKIT_EXACT_DISTANCE||request.query==SYNKIT_MINIMUM_CLASSES)&&cost!=threshold) return;
330
+ if(cost>threshold) return;
331
+ if(request.max_candidates>=0&&stats.candidate_count>=request.max_candidates) throw Stop{SYNKIT_STOP_CANDIDATES};
332
+ Perm mapping(p.n,-1);
333
+ for(int pair:matching) mapping[pair/p.n]=pair%p.n;
334
+ if(mapping_cost2(p,mapping)!=cost) throw std::logic_error("cPABS independent rescore mismatch");
335
+ stats.incumbent2=stats.incumbent2<0?cost:std::min(stats.incumbent2,cost);
336
+ ++stats.candidate_count;
337
+ auto started=Clock::now();
338
+ int stop=callback(mapping.data(),cost,userdata);
339
+ stats.callback_seconds+=elapsed(started);
340
+ if(stop) throw Stop{SYNKIT_STOP_CALLBACK};
341
+ budget.check();
342
+ }
343
+ void visit(const Matching &matching,int64_t known_bound=-1,int64_t known_cost=-1) {
344
+ budget.check();
345
+ if(request.max_states>=0&&stats.nodes>=request.max_states) throw Stop{SYNKIT_STOP_STATES};
346
+ ++stats.nodes;
347
+ const int64_t cost=known_cost<0?partial_cost(matching):known_cost;
348
+ const int64_t limit=optimization?best:threshold;
349
+ const int64_t bound=known_bound<0?lower_bound(matching):known_bound;
350
+ if(matching.size()==base.size()) stats.lower_bound2=std::max(stats.lower_bound2,bound);
351
+ if(bound>limit||(optimization&&bound>=best)) {++profile.bound_rejections;return;}
352
+ if(static_cast<int>(matching.size())==p.n) {leaf(matching,cost);return;}
353
+ Perm assigned(p.n,0),used(p.n,0);
354
+ for(int pair:matching) {assigned[pair/p.n]=1;used[pair%p.n]=1;}
355
+ // Unused vertices in one exact twin block can be swapped while fixing
356
+ // the current matching pointwise. One representative per block is enough;
357
+ // retain every eligible source/target block pair, including coupled orbits.
358
+ Perm targets;
359
+ std::vector<bool> target_seen(columns.blocks.size(),false),source_seen(rows.blocks.size(),false);
360
+ for(int j=0;j<p.n;++j) if(!used[j]&&!target_seen[columns.block_of[j]]) {
361
+ targets.push_back(j);target_seen[columns.block_of[j]]=true;
362
+ }
363
+ // A negative bound marks an exactly considered but rejected canonical key.
364
+ // This deduplicates before expensive LAPs, including keys failing a bound.
365
+ std::map<Matching,std::pair<int64_t,int64_t>> children;
366
+ int64_t accepted=0;
367
+ for(int i=0;i<p.n;++i) if(!assigned[i]&&!source_seen[rows.block_of[i]]) {
368
+ source_seen[rows.block_of[i]]=true;
369
+ if(!possible_prefix_extension(matching.size(),rows.block_of[i])) continue;
370
+ for(int j:targets) if(p.types_r[i]==p.types_p[j]) {
371
+ budget.check();++profile.augmentations;
372
+ int64_t child_cost=cost;
373
+ for(int pair:matching) child_cost+=std::abs(p.a2[i*p.n+pair/p.n]-p.b2[j*p.n+pair%p.n]);
374
+ if(child_cost>limit||(optimization&&child_cost>=best)) {++profile.bound_rejections;continue;}
375
+ Matching child=matching;child.push_back(i*p.n+j);std::sort(child.begin(),child.end());
376
+ child=canonical(child);
377
+ if(!prefix_domain(child)) {++profile.canonical_rejections;continue;}
378
+ auto inserted=children.emplace(std::move(child),std::make_pair(-1,child_cost));
379
+ if(!inserted.second) continue;
380
+ const auto &key=inserted.first->first;
381
+ Matching parent=key;
382
+ int remove=static_cast<int>(parent.size())-1;
383
+ while(remove>=0&&base_source[parent[remove]/p.n]) --remove;
384
+ if(remove<0) throw std::logic_error("Non-base extension missing");
385
+ parent.erase(parent.begin()+remove);parent=canonical(parent);
386
+ if(parent!=matching) {++profile.canonical_rejections;continue;}
387
+ const int64_t child_bound=lower_bound(key);
388
+ if(child_bound>limit||(optimization&&child_bound>=best)) {++profile.bound_rejections;continue;}
389
+ inserted.first->second.first=child_bound;++accepted;
390
+ }
391
+ }
392
+ pending+=accepted;
393
+ stats.peak_frontier=std::max(stats.peak_frontier,pending);
394
+ if(request.max_frontier>=0&&pending>request.max_frontier) throw Stop{SYNKIT_STOP_FRONTIER};
395
+ while(!children.empty()) {
396
+ auto node=children.extract(children.begin());
397
+ if(node.mapped().first<0) continue;
398
+ --pending;visit(node.key(),node.mapped().first,node.mapped().second);
399
+ }
400
+ }
401
+ int run() {
402
+ if(request.classify||request.max_classes!=-1||request.memory_limit_bytes!=-1) return unsupported(stats);
403
+ if(p.n>256) return unsupported(stats);
404
+ profile={};detailed={};detailed.seed_cost2=-1;stats.peak_frontier_bytes=-1;
405
+ auto start=Clock::now();
406
+ if(request.symmetry) {
407
+ rows=endpoint_group(p,false,budget);columns=endpoint_group(p,true,budget);
408
+ if(rows.quotient.size()*columns.quotient.size()>16384) {
409
+ if(columns.order>=0) columns.order/=static_cast<int64_t>(columns.quotient.size());
410
+ columns.quotient=bounded_subgroup(columns.quotient,columns.blocks.size(),16384/rows.quotient.size(),budget);
411
+ columns.order=multiply_order(columns.order,columns.quotient.size());columns.fallback=true;
412
+ }
413
+ profile.identity_fallback_r=rows.fallback;profile.identity_fallback_p=columns.fallback;
414
+ } else {rows=identity_group(p.n);columns=identity_group(p.n);}
415
+ profile.subgroup_order=multiply_order(rows.order,columns.order);
416
+ detailed.twin_blocks_r=rows.blocks.size();detailed.twin_blocks_p=columns.blocks.size();
417
+ detailed.quotient_order_r=rows.quotient.size();detailed.quotient_order_p=columns.quotient.size();
418
+ profile.discovery_seconds=elapsed(start);stats.model_seconds=profile.discovery_seconds;
419
+ start=Clock::now();prepare_root();stats.model_seconds+=elapsed(start);
420
+ try {
421
+ if(request.query==SYNKIT_MINIMUM_CLASSES||request.query==SYNKIT_MINIMUM_PROOF) {
422
+ optimization=true;start=Clock::now();seed();visit(base);stats.optimization_seconds=elapsed(start);
423
+ stats.minimum_proven=1;stats.minimum2=stats.incumbent2=stats.lower_bound2=best;
424
+ if(request.query==SYNKIT_MINIMUM_PROOF) {stats.search_complete=1;stats.elapsed_seconds=budget.seconds();return 0;}
425
+ threshold=best;optimization=false;
426
+ } else threshold=request.target2;
427
+ start=Clock::now();visit(base);stats.enumeration_seconds=elapsed(start);stats.search_complete=1;
428
+ } catch(const Stop &stop) {
429
+ if(optimization) stats.optimization_seconds=budget.seconds()-stats.model_seconds;
430
+ else stats.enumeration_seconds=budget.seconds()-stats.model_seconds-stats.optimization_seconds;
431
+ stopped(stats,stop.reason);
432
+ }
433
+ if(stats.minimum_proven==0&&stats.lower_bound2<0) stats.lower_bound2=0;
434
+ // Raw output counts subgroup orbits, not reaction classes or labeled maps.
435
+ stats.labeled_count=-1;stats.class_count=-1;
436
+ stats.elapsed_seconds=budget.seconds();return 0;
437
+ }
438
+ };
439
+ } // namespace
440
+
441
+ int solve_cpabs(const Problem &p,const Request &r,Callback callback,void *userdata,Statistics &statistics) {
442
+ initialize(statistics,r);
443
+ if(!callback&&r.query!=SYNKIT_MINIMUM_PROOF) throw std::invalid_argument("cPABS enumeration requires a callback");
444
+ Traversal search(p,r,callback,userdata,statistics);
445
+ try {return search.run();}
446
+ catch(const Stop &stop) {stopped(statistics,stop.reason);statistics.elapsed_seconds=search.budget.seconds();return 0;}
447
+ }
448
+ } // namespace synkit_mapper
449
+
450
+ extern "C" void synkit_mapper_cpabs_profile(SynkitCPABSProfile *out) {
451
+ if(out) *out=synkit_mapper::profile;
452
+ }
453
+ extern "C" void synkit_mapper_cpabs_profile_v2(SynkitCPABSProfileV2 *out) {
454
+ if(out) {*out=synkit_mapper::detailed;out->base=synkit_mapper::profile;}
455
+ }