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
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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
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  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
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  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
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  346. synkit/Graph/Canon/cpp/README.md +123 -0
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  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 +1,170 @@
1
+ // Bridge-private proposal decoder. Requires legacy Solver::assignment, Perm
2
+ // and INF from the existing kernel; it never changes exact-search domains.
3
+ auto round_primal = [&](bool refine) {
4
+ if (provider.primal().size() != model->costs.size())
5
+ return;
6
+ if (incumbent_mapping && incumbent_cost &&
7
+ incumbent_mapping->size() == size_t(n)) {
8
+ if (mapping_cost2(p, *incumbent_mapping) != *incumbent_cost)
9
+ throw std::runtime_error("Invalid LP-rounding incoming seed");
10
+ }
11
+ const int m = rows.size();
12
+ std::vector<double> prior(n * n, 0);
13
+ for (int i : rows)
14
+ for (int j : domains[i]) {
15
+ double value = primal_value(x[i * n + j]);
16
+ prior[i * n + j] =
17
+ std::isfinite(value) ? std::max(0.0, std::min(1.0, value)) : 0.0;
18
+ }
19
+ auto accept = [&](const std::vector<int32_t> &candidate) {
20
+ check();
21
+ const int64_t cost = mapping_cost2(p, candidate);
22
+ check();
23
+ if (incumbent_mapping && incumbent_cost && cost < *incumbent_cost) {
24
+ *incumbent_mapping = candidate;
25
+ *incumbent_cost = cost;
26
+ stop_target = cost;
27
+ }
28
+ };
29
+ int anchor_i = -1, anchor_j = -1, anchor_k = -1, anchor_l = -1;
30
+ auto lap = [&](const std::vector<double> &weights,
31
+ std::vector<int32_t> &candidate) {
32
+ check();
33
+ Perm costs(m * m, INF), matching, u, v;
34
+ for (int r = 0; r < m; ++r) {
35
+ double maximum = 0;
36
+ for (int j : domains[rows[r]])
37
+ maximum = std::max(maximum, weights[rows[r] * n + j]);
38
+ for (int c = 0; c < m; ++c)
39
+ if (x[rows[r] * n + cols[c]] >= 0) {
40
+ const int source = rows[r], target = cols[c];
41
+ // Temporary proposal-only anchors. Original domains, groups and
42
+ // exact search are never modified by these local LAP exclusions.
43
+ if (anchor_i >= 0 && ((source == anchor_i && target != anchor_j) ||
44
+ (source == anchor_k && target != anchor_l) ||
45
+ (source != anchor_i && target == anchor_j) ||
46
+ (source != anchor_k && target == anchor_l)))
47
+ continue;
48
+ double reward =
49
+ maximum > 0 ? weights[rows[r] * n + cols[c]] / maximum : 0;
50
+ if (!std::isfinite(reward))
51
+ reward = 0;
52
+ reward = std::max(0.0, std::min(1.0, reward));
53
+ costs[r * m + c] = int(std::llround(10000 * (1 - reward)));
54
+ }
55
+ }
56
+ if (m && Solver::assignment(costs, m, matching, u, v) >= INF / 2)
57
+ return false;
58
+ candidate.assign(fixed.begin(), fixed.end());
59
+ for (int r = 0; r < m; ++r)
60
+ candidate[rows[r]] = cols[matching[r]];
61
+ if (anchor_i >= 0 &&
62
+ (candidate[anchor_i] != anchor_j || candidate[anchor_k] != anchor_l))
63
+ throw std::runtime_error("LP proposal LAP violated a temporary anchor");
64
+ check();
65
+ accept(candidate);
66
+ return true;
67
+ };
68
+ std::vector<int32_t> candidate;
69
+ if (!lap(prior, candidate))
70
+ return;
71
+ if (!refine || best >= stop_target)
72
+ return;
73
+ // Deterministic pair-agreement refinement is heuristic only. Products
74
+ // incident to the current image reward coherent edge correspondences.
75
+ // A fresh input-only seed is a second starting point when supplied.
76
+ std::vector<std::vector<int32_t>> starts{candidate};
77
+ if (incumbent_mapping && *incumbent_mapping != candidate)
78
+ starts.push_back(*incumbent_mapping);
79
+ for (auto current : starts)
80
+ for (int pass = 0; pass < 4 && best < stop_target; ++pass) {
81
+ check();
82
+ std::vector<double> agreement = prior;
83
+ for (const auto &z : products) {
84
+ const auto &edge = source[z.e];
85
+ double value = primal_value(z.index);
86
+ if (!std::isfinite(value))
87
+ continue;
88
+ value = std::max(0.0, std::min(1.0, value));
89
+ if (current[edge.k] == z.right)
90
+ agreement[edge.i * n + z.left] += value;
91
+ if (current[edge.i] == z.left)
92
+ agreement[edge.k * n + z.right] += value;
93
+ }
94
+ std::vector<int32_t> next;
95
+ if (!lap(agreement, next) || next == current)
96
+ break;
97
+ current = std::move(next);
98
+ }
99
+ if (best >= stop_target)
100
+ return;
101
+ // Break fractional-face tie inconsistencies by holding one positive
102
+ // LP edge correspondence during a few otherwise unchanged LAP rounds.
103
+ // The two typed images are distinct, so residual type counts balance.
104
+ struct Anchor {
105
+ int i, k, j, l;
106
+ double support, first, second, rank;
107
+ };
108
+ std::vector<Anchor> anchors;
109
+ anchors.reserve(std::min(size_t(16), products.size()));
110
+ auto preferred = [](const Anchor &a, const Anchor &b) {
111
+ if (a.rank != b.rank)
112
+ return a.rank > b.rank;
113
+ return std::tie(a.i, a.k, a.j, a.l) < std::tie(b.i, b.k, b.j, b.l);
114
+ };
115
+ for (size_t h = 0; h < products.size(); ++h) {
116
+ if (!(h % 128))
117
+ check();
118
+ const auto &z = products[h];
119
+ const auto &e = source[z.e];
120
+ double y = primal_value(z.index);
121
+ if (!std::isfinite(y))
122
+ continue;
123
+ y = std::max(0.0, std::min(1.0, y));
124
+ const double first = prior[e.i * n + z.left],
125
+ second = prior[e.k * n + z.right];
126
+ const double uncertainty = 2 - first - second;
127
+ if (y <= 1e-9 || uncertainty <= 1e-12)
128
+ continue;
129
+ Anchor a{e.i, e.k, z.left, z.right, y, first, second, y * uncertainty};
130
+ if (anchors.size() < 16) {
131
+ anchors.push_back(a);
132
+ std::sort(anchors.begin(), anchors.end(), preferred);
133
+ } else if (preferred(a, anchors.back())) {
134
+ anchors.back() = a;
135
+ std::sort(anchors.begin(), anchors.end(), preferred);
136
+ }
137
+ }
138
+ for (const auto &a : anchors) {
139
+ if (best >= stop_target)
140
+ break;
141
+ check();
142
+ anchor_i = a.i;
143
+ anchor_j = a.j;
144
+ anchor_k = a.k;
145
+ anchor_l = a.l;
146
+ std::vector<int32_t> current;
147
+ if (!lap(prior, current))
148
+ continue;
149
+ for (int pass = 0; pass < 4 && best < stop_target; ++pass) {
150
+ check();
151
+ std::vector<double> agreement = prior;
152
+ for (const auto &z : products) {
153
+ const auto &e = source[z.e];
154
+ double value = primal_value(z.index);
155
+ if (!std::isfinite(value))
156
+ continue;
157
+ value = std::max(0.0, std::min(1.0, value));
158
+ if (current[e.k] == z.right)
159
+ agreement[e.i * n + z.left] += value;
160
+ if (current[e.i] == z.left)
161
+ agreement[e.k * n + z.right] += value;
162
+ }
163
+ std::vector<int32_t> next;
164
+ if (!lap(agreement, next) || next == current)
165
+ break;
166
+ current = std::move(next);
167
+ }
168
+ }
169
+ anchor_i = anchor_j = anchor_k = anchor_l = -1;
170
+ };
@@ -0,0 +1,342 @@
1
+ #pragma once
2
+
3
+ // Explicit test builds only. No production snapshots, serializers or runtime
4
+ // provider selectors are installed by these mathematical-oracle entry points.
5
+ #ifdef SYNKIT_MAPPER_TEST_HOOKS
6
+ #include <iomanip>
7
+ #include <set>
8
+ #include <sstream>
9
+
10
+ namespace synkit_mapper {
11
+ namespace sparse_root_lp {
12
+ inline Problem test_problem(int n, const int64_t *a, const int64_t *b,
13
+ const int32_t *tr, const int32_t *tp) {
14
+ Problem p{};
15
+ p.abi_version = 1;
16
+ p.n = n;
17
+ p.a2 = a;
18
+ p.b2 = b;
19
+ p.types_r = tr;
20
+ p.types_p = tp;
21
+ return p;
22
+ }
23
+
24
+ template <class Values>
25
+ void test_array(std::ostream &out, const Values &values) {
26
+ out << '[';
27
+ for (size_t i = 0; i < values.size(); ++i) {
28
+ if (i)
29
+ out << ',';
30
+ out << values[i];
31
+ }
32
+ out << ']';
33
+ }
34
+
35
+ inline void test_model_json(std::ostream &out, const PreparedModel &m) {
36
+ out << "{\"valid\":true,\"n\":" << m.n << ",\"constant\":" << m.constant
37
+ << ",\"mass\":" << m.mass << ",\"gcd\":" << m.gcd
38
+ << ",\"scale\":" << certificate_scale << ",\"objective_coefficients\":";
39
+ test_array(out, m.costs);
40
+ out << ",\"constraints\":[";
41
+ for (size_t r = 0; r < m.rows.size(); ++r) {
42
+ if (r)
43
+ out << ',';
44
+ const auto &row = m.rows[r];
45
+ out << "{\"rhs\":" << row.rhs
46
+ << ",\"equal\":" << (row.equality ? "true" : "false") << ",\"coeff\":[";
47
+ for (size_t k = 0; k < row.terms.size(); ++k) {
48
+ if (k)
49
+ out << ',';
50
+ out << '[' << row.terms[k].column << ',' << row.terms[k].coefficient
51
+ << ']';
52
+ }
53
+ out << "]}";
54
+ }
55
+ std::vector<std::string> keys(m.costs.size());
56
+ for (int i : m.variable_rows)
57
+ for (int j : m.domains[i])
58
+ keys[m.assignment[i * m.n + j]] =
59
+ "[\"x\"," + std::to_string(i) + ',' + std::to_string(j) + ']';
60
+ for (const auto &z : m.products) {
61
+ const auto &e = m.source_edges[z.e];
62
+ keys[z.index] = "[\"y\"," + std::to_string(e.i) + ',' +
63
+ std::to_string(e.k) + ',' + std::to_string(z.left) + ',' +
64
+ std::to_string(z.right) + ']';
65
+ }
66
+ for (size_t e = 0; e < m.source_totals.size(); ++e)
67
+ if (m.source_totals[e] >= 0)
68
+ keys[m.source_totals[e]] = "[\"ts\"," +
69
+ std::to_string(m.source_edges[e].i) + ',' +
70
+ std::to_string(m.source_edges[e].k) + ']';
71
+ for (size_t e = 0; e < m.target_totals.size(); ++e)
72
+ if (m.target_totals[e] >= 0)
73
+ keys[m.target_totals[e]] = "[\"tt\"," +
74
+ std::to_string(m.target_edges[e].i) + ',' +
75
+ std::to_string(m.target_edges[e].k) + ']';
76
+ out << "],\"keys\":[";
77
+ for (size_t i = 0; i < keys.size(); ++i) {
78
+ if (i)
79
+ out << ',';
80
+ out << keys[i];
81
+ }
82
+ out << "]}";
83
+ }
84
+
85
+ #if defined(__SIZEOF_INT128__)
86
+ inline void test_certificate_json(std::ostream &out,
87
+ const IntegerCertificate &certificate) {
88
+ out << "{\"valid\":true,\"scale\":" << certificate_scale
89
+ << ",\"integer_box_bound_numerator\":" << decimal(certificate.numerator)
90
+ << ",\"rounded_original_lattice_bound2\":" << certificate.bound2
91
+ << ",\"bound2\":" << certificate.bound2 << ",\"dual\":";
92
+ test_array(out, certificate.dual);
93
+ out << '}';
94
+ }
95
+ #endif
96
+ } // namespace sparse_root_lp
97
+ } // namespace synkit_mapper
98
+
99
+ extern "C" const char *synkit_test_lp_model_json(int n, const int64_t *a,
100
+ const int64_t *b,
101
+ const int32_t *tr,
102
+ const int32_t *tp) {
103
+ using namespace synkit_mapper::sparse_root_lp;
104
+ static thread_local std::string text;
105
+ try {
106
+ auto model = build_model(test_problem(n, a, b, tr, tp), [] {});
107
+ if (!model)
108
+ throw std::invalid_argument("Invalid LP model");
109
+ std::ostringstream out;
110
+ test_model_json(out, *model);
111
+ text = out.str();
112
+ } catch (...) {
113
+ text = "{\"valid\":false}";
114
+ }
115
+ return text.c_str();
116
+ }
117
+
118
+ extern "C" const char *synkit_test_lp_incumbent_point_json(
119
+ int n, const int64_t *a, const int64_t *b, const int32_t *tr,
120
+ const int32_t *tp, const int32_t *mapping, int64_t cost,
121
+ double seconds) {
122
+ using namespace synkit_mapper;
123
+ using namespace synkit_mapper::sparse_root_lp;
124
+ static thread_local std::string text;
125
+ #if defined(__SIZEOF_INT128__)
126
+ try {
127
+ if (n < 1 || !mapping || !std::isfinite(seconds) || seconds < 0)
128
+ throw std::invalid_argument("Invalid seed point arguments");
129
+ Request request{};
130
+ request.seconds = seconds > 0 ? seconds : -1;
131
+ Budget budget(request);
132
+ auto check = [&] { budget.check(); };
133
+ auto problem = test_problem(n, a, b, tr, tp);
134
+ auto model = build_model(problem, check);
135
+ std::vector<int64_t> point;
136
+ if (!model || !embed_incumbent(problem, *model,
137
+ std::vector<int32_t>(mapping, mapping + n),
138
+ cost, point, check))
139
+ throw std::invalid_argument("Invalid incumbent point");
140
+ std::ostringstream out;
141
+ out << "{\"valid\":true,\"point\":";
142
+ test_array(out, point);
143
+ out << ",\"model\":";
144
+ test_model_json(out, *model);
145
+ #if defined(SYNKIT_MAPPER_WITH_ORTOOLS)
146
+ std::vector<double> initial_dual;
147
+ const bool dual_ready = make_initial_dual(*model, initial_dual, check);
148
+ out << std::setprecision(17);
149
+ out << ",\"initial_dual_ready\":" << (dual_ready ? "true" : "false");
150
+ if (dual_ready) {
151
+ out << ",\"initial_dual\":";
152
+ test_array(out, initial_dual);
153
+ out << ",\"initial_certificate\":";
154
+ test_certificate_json(out, certify_proposal(*model, initial_dual, check));
155
+ }
156
+ if (seconds > 0) {
157
+ PDLPProvider provider(model->costs, model->rows, model->constant, check);
158
+ provider.set_initial_primal(point, check, dual_ready ? &initial_dual : nullptr);
159
+ provider.solve(budget.remaining() * 0.8, cost, 2 * model->gcd);
160
+ auto certificate = certify_proposal(*model, provider.dual(), check);
161
+ out << ",\"certificate\":";
162
+ test_certificate_json(out, certificate);
163
+ out << ",\"provider_reason\":" << provider.reason;
164
+ }
165
+ #endif
166
+ out << '}';
167
+ text = out.str();
168
+ } catch (...) {
169
+ text = "{\"valid\":false}";
170
+ }
171
+ #else
172
+ (void)n; (void)a; (void)b; (void)tr; (void)tp; (void)mapping;
173
+ (void)cost; (void)seconds;
174
+ text = "{\"valid\":false,\"wide_arithmetic_available\":false}";
175
+ #endif
176
+ return text.c_str();
177
+ }
178
+
179
+ extern "C" const char *synkit_test_lp_integer_certificate_json(
180
+ int n, const int64_t *a, const int64_t *b, const int32_t *tr,
181
+ const int32_t *tp, const int64_t *dual, int count) {
182
+ using namespace synkit_mapper::sparse_root_lp;
183
+ static thread_local std::string text;
184
+ #if defined(__SIZEOF_INT128__)
185
+ try {
186
+ auto model = build_model(test_problem(n, a, b, tr, tp), [] {});
187
+ if (!model || count < 0 || size_t(count) != model->rows.size() ||
188
+ (count && !dual))
189
+ throw std::invalid_argument("Invalid LP certificate");
190
+ std::vector<int64_t> proposed;
191
+ if (count)
192
+ proposed.assign(dual, dual + count);
193
+ auto checked = evaluate_integer_dual(*model, proposed, [] {});
194
+ std::ostringstream out;
195
+ test_certificate_json(out, checked);
196
+ text = out.str();
197
+ } catch (...) {
198
+ text = "{\"valid\":false}";
199
+ }
200
+ #else
201
+ (void)n;
202
+ (void)a;
203
+ (void)b;
204
+ (void)tr;
205
+ (void)tp;
206
+ (void)dual;
207
+ (void)count;
208
+ text = "{\"valid\":false,\"wide_arithmetic_available\":false}";
209
+ #endif
210
+ return text.c_str();
211
+ }
212
+
213
+ extern "C" const char *
214
+ synkit_test_lp_default_certificate_json(int n, const int64_t *a,
215
+ const int64_t *b, const int32_t *tr,
216
+ const int32_t *tp, double seconds) {
217
+ using namespace synkit_mapper;
218
+ using namespace synkit_mapper::sparse_root_lp;
219
+ static thread_local std::string text;
220
+ #if defined(SYNKIT_MAPPER_WITH_ORTOOLS) && defined(__SIZEOF_INT128__)
221
+ try {
222
+ if (!std::isfinite(seconds) || seconds <= 0)
223
+ throw std::invalid_argument("Invalid LP budget");
224
+ Request request{};
225
+ request.seconds = seconds;
226
+ Budget budget(request);
227
+ auto check = [&] { budget.check(); };
228
+ auto model = build_model(test_problem(n, a, b, tr, tp), check);
229
+ if (!model)
230
+ throw std::invalid_argument("Invalid LP model");
231
+ PDLPProvider provider(model->costs, model->rows, model->constant, check);
232
+ provider.solve(budget.remaining() * 0.8);
233
+ auto checked = certify_proposal(*model, provider.dual(), check);
234
+ std::ostringstream out;
235
+ test_certificate_json(out, checked);
236
+ text = out.str();
237
+ text.pop_back();
238
+ text += ",\"available\":true,\"threads\":1,\"provider_reason\":" +
239
+ std::to_string(provider.reason) + ",\"primal_dimension\":" +
240
+ std::to_string(provider.primal().size()) +
241
+ ",\"dual_dimension\":" + std::to_string(provider.dual().size()) +
242
+ ",\"solver_status_is_not_proof\":true}";
243
+ } catch (...) {
244
+ text = "{\"available\":true,\"valid\":false}";
245
+ }
246
+ #else
247
+ (void)n;
248
+ (void)a;
249
+ (void)b;
250
+ (void)tr;
251
+ (void)tp;
252
+ (void)seconds;
253
+ text = "{\"available\":false,\"valid\":false}";
254
+ #endif
255
+ return text.c_str();
256
+ }
257
+ #endif // SYNKIT_MAPPER_TEST_HOOKS
258
+
259
+ #if defined(SYNKIT_MAPPER_TEST_HOOKS) && defined(__SIZEOF_INT128__)
260
+ extern "C" const char *synkit_test_lp_assignment_certificate_json(
261
+ int n, const int64_t *a, const int64_t *b, const int32_t *tr,
262
+ const int32_t *tp, const int64_t *dual, int count,
263
+ const int32_t *partial, const int32_t *seed) {
264
+ using namespace synkit_mapper;
265
+ using namespace synkit_mapper::sparse_root_lp;
266
+ static thread_local std::string text;
267
+ try {
268
+ auto model = build_model(test_problem(n, a, b, tr, tp), [] {});
269
+ if (!model || !partial || count < 0 || size_t(count) != model->rows.size() ||
270
+ (count && !dual)) throw std::invalid_argument("Invalid assignment oracle");
271
+ std::vector<int64_t> proposed;
272
+ if (count) proposed.assign(dual, dual + count);
273
+ std::vector<Wide> reduced;
274
+ auto box = evaluate_integer_dual(*model, proposed, [] {}, &reduced);
275
+ auto certificate = AssignmentCertificate::build(*model, box, reduced, [] {});
276
+ if (!certificate.ready) throw std::invalid_argument("Unavailable assignment oracle");
277
+ Perm mapping(partial, partial + n), used(n, 0);
278
+ for (int i = 0; i < n; ++i) {
279
+ int j = mapping[i];
280
+ if (j < -1 || (j >= 0 && (j >= n || used[j]++ || tr[i] != tp[j])))
281
+ throw std::invalid_argument("Invalid partial injection");
282
+ }
283
+ std::ostringstream out;
284
+ out << "{\"valid\":true,\"n\":" << n << ",\"m\":" << certificate.m
285
+ << ",\"box_numerator\":" << decimal(box.numerator)
286
+ << ",\"base_numerator\":" << decimal(certificate.base)
287
+ << ",\"quantum\":" << decimal(certificate.quantum)
288
+ << ",\"root_bound2\":" << certificate.root_bound2
289
+ << ",\"conditional_bound2\":" << certificate.bound(mapping.data(), used.data())
290
+ << ",\"rows\":";
291
+ test_array(out, certificate.rows);
292
+ out << ",\"columns\":"; test_array(out, certificate.columns);
293
+ out << ",\"penalties\":"; test_array(out, certificate.penalties);
294
+ out << ",\"assignment_reduced\":[";
295
+ for (size_t i = 0; i < reduced.size(); ++i) {
296
+ if (i) out << ',';
297
+ out << decimal(reduced[i]);
298
+ }
299
+ out << ']';
300
+ if (seed) {
301
+ std::vector<int> aa(a, a + n*n), bb(b, b + n*n), cr(n), cp(n), order(n),
302
+ pred(n*n, 0), best(n), rg, pg;
303
+ std::map<int32_t, int> types;
304
+ std::set<int> levels(aa.begin(), aa.end());
305
+ levels.insert(bb.begin(), bb.end());
306
+ for (int i=0;i<n;++i) {
307
+ cr[i]=types.emplace(tr[i],types.size()).first->second;
308
+ cp[i]=types.emplace(tp[i],types.size()).first->second;
309
+ order[i]=i;
310
+ }
311
+ auto twins = [&](const std::vector<int> &matrix, const int32_t *labels,
312
+ std::vector<int> &generators) {
313
+ for (int i=0;i<n;++i) for(int j=i+1;j<n;++j) {
314
+ if(labels[i]!=labels[j]) continue;
315
+ bool equal=true;
316
+ for(int k=0;k<n;++k)
317
+ if(k!=i && k!=j && matrix[i*n+k]!=matrix[j*n+k]) equal=false;
318
+ if(!equal) continue;
319
+ Perm g(n); std::iota(g.begin(),g.end(),0); std::swap(g[i],g[j]);
320
+ generators.insert(generators.end(),g.begin(),g.end());
321
+ }
322
+ };
323
+ twins(aa,tr,rg);twins(bb,tp,pg);
324
+ int best4=0;int64_t statistics[6]={};
325
+ int status=native_minimum_impl(n,types.size(),levels.size()-1,2.0,
326
+ aa.data(),bb.data(),cr.data(),cp.data(),order.data(),pred.data(),
327
+ pg.data(),pg.size()/n,rg.data(),rg.size()/n,seed,best.data(),&best4,
328
+ statistics,0,0,false,int(2*std::max(int64_t(0),certificate.root_bound2)),
329
+ nullptr,nullptr,nullptr,
330
+ +[](const int *mapping,const int *used,int,void *pointer) {
331
+ return static_cast<AssignmentCertificate *>(pointer)->bound(mapping,used);
332
+ },&certificate);
333
+ out << ",\"search_status\":" << status << ",\"minimum2\":" << best4/2
334
+ << ",\"mapping\":";test_array(out,best);
335
+ }
336
+ out << '}';text=out.str();
337
+ } catch (const std::exception &e) {
338
+ text="{\"valid\":false}";
339
+ }
340
+ return text.c_str();
341
+ }
342
+ #endif
@@ -0,0 +1,137 @@
1
+ // Private to bridge.cpp; not a standalone translation unit.
2
+ namespace synkit_mapper {
3
+ namespace {
4
+ struct ReducedBlocks {
5
+ std::vector<int64_t> a, b;
6
+ int64_t offset = 0;
7
+ };
8
+ ReducedBlocks reduce_constant_blocks(const Problem &p, Budget &budget) {
9
+ const int n = p.n;
10
+ struct Block {
11
+ int64_t amin = INT64_MAX, amax = -1, bmin = INT64_MAX, bmax = -1;
12
+ };
13
+ std::map<int32_t, int> registry;
14
+ Perm tr(n), tp(n);
15
+ for (int i = 0; i < n; ++i) {
16
+ tr[i] = registry.emplace(p.types_r[i], registry.size()).first->second;
17
+ tp[i] = registry.emplace(p.types_p[i], registry.size()).first->second;
18
+ }
19
+ const int nt = registry.size();
20
+ Perm balance(nt, 0);
21
+ for (int i = 0; i < n; ++i) {
22
+ ++balance[tr[i]];
23
+ --balance[tp[i]];
24
+ }
25
+ if (std::any_of(balance.begin(), balance.end(), [](int x) { return x != 0; }))
26
+ throw std::invalid_argument("Unbalanced reduction types");
27
+ std::vector<Block> blocks(nt * nt);
28
+ auto index = [&](int a, int b) {
29
+ if (a > b)
30
+ std::swap(a, b);
31
+ return a * nt + b;
32
+ };
33
+ for (int i = 0; i < n; ++i) {
34
+ budget.check();
35
+ for (int j = i + 1; j < n; ++j) {
36
+ auto &left = blocks[index(tr[i], tr[j])];
37
+ auto &right = blocks[index(tp[i], tp[j])];
38
+ left.amin = std::min(left.amin, p.a2[i * n + j]);
39
+ left.amax = std::max(left.amax, p.a2[i * n + j]);
40
+ right.bmin = std::min(right.bmin, p.b2[i * n + j]);
41
+ right.bmax = std::max(right.bmax, p.b2[i * n + j]);
42
+ }
43
+ }
44
+ ReducedBlocks result;
45
+ result.a.assign(n * n, 0);
46
+ result.b.assign(n * n, 0);
47
+ for (int i = 0; i < n; ++i) {
48
+ budget.check();
49
+ for (int j = i + 1; j < n; ++j) {
50
+ const auto &left = blocks[index(tr[i], tr[j])];
51
+ const auto &right = blocks[index(tp[i], tp[j])];
52
+ int64_t a = 0, b = 0;
53
+ if (left.bmin == left.bmax)
54
+ result.offset += std::abs(p.a2[i * n + j] - left.bmin);
55
+ else if (left.amin != left.amax)
56
+ a = p.a2[i * n + j] - std::min(left.amin, left.bmin);
57
+ if (right.bmin != right.bmax && right.amin == right.amax)
58
+ result.offset += std::abs(p.b2[i * n + j] - right.amin);
59
+ else if (right.bmin != right.bmax && right.amin != right.amax)
60
+ b = p.b2[i * n + j] - std::min(right.amin, right.bmin);
61
+ result.a[i * n + j] = result.a[j * n + i] = a;
62
+ result.b[i * n + j] = result.b[j * n + i] = b;
63
+ }
64
+ }
65
+ std::set<int64_t> levels(result.a.begin(), result.a.end());
66
+ levels.insert(result.b.begin(), result.b.end());
67
+ if (levels.size() > 16) {
68
+ // Removing constant-opposite blocks cannot enlarge the old alphabet.
69
+ // If centering would exceed the kernel's alphabet, omit centering only.
70
+ for (int i = 0; i < n; ++i) {
71
+ budget.check();
72
+ for (int j = i + 1; j < n; ++j) {
73
+ const auto &left = blocks[index(tr[i], tr[j])];
74
+ const auto &right = blocks[index(tp[i], tp[j])];
75
+ result.a[i * n + j] = result.a[j * n + i] =
76
+ (left.amin != left.amax && left.bmin != left.bmax) ? p.a2[i * n + j]
77
+ : 0;
78
+ result.b[i * n + j] = result.b[j * n + i] =
79
+ (right.amin != right.amax && right.bmin != right.bmax)
80
+ ? p.b2[i * n + j]
81
+ : 0;
82
+ }
83
+ }
84
+ }
85
+ return result;
86
+ }
87
+ struct RestoreOriginalScore {
88
+ Statistics &s;
89
+ int64_t offset;
90
+ double preparation;
91
+ ~RestoreOriginalScore() {
92
+ s.model_seconds += preparation;
93
+ if (s.minimum2 >= 0)
94
+ s.minimum2 += offset;
95
+ if (s.incumbent2 >= 0)
96
+ s.incumbent2 += offset;
97
+ if (s.lower_bound2 >= 0)
98
+ s.lower_bound2 += offset;
99
+ if (offset) {
100
+ std::array<int32_t, 1024> mapping;
101
+ int64_t cost = -1;
102
+ int proven = 0;
103
+ int n =
104
+ synkit_mapper_last_pmcd_witness(mapping.data(), 1024, &cost, &proven);
105
+ if (n > 0 && proven)
106
+ synkit_mapper_store_pmcd_witness(n, mapping.data(), cost + offset,
107
+ proven);
108
+ }
109
+ }
110
+ };
111
+ } // namespace
112
+ int solve_pabs(const Problem &p, const Request &r, Callback callback,
113
+ void *userdata, Statistics &s) {
114
+ // Only numeric proof uses the larger objective-equivalence group. Exact
115
+ // enumeration keeps the original chemical endpoint groups and class keys.
116
+ if (r.query != SYNKIT_MINIMUM_PROOF || p.n > 512)
117
+ return solve_pabs_original(p, r, callback, userdata, s);
118
+ synkit_mapper_clear_pmcd_witness();
119
+ const auto started = Clock::now();
120
+ Budget budget(r);
121
+ budget.check();
122
+ auto reduced = reduce_constant_blocks(p, budget);
123
+ budget.check();
124
+ Problem q = p;
125
+ q.a2 = reduced.a.data();
126
+ q.b2 = reduced.b.data();
127
+ // These are objective symmetries only: the raw chemical classes are never
128
+ // quotiented by a graph with removed cost-constant edges.
129
+ q.node_colors_r = q.node_colors_p = nullptr;
130
+ q.edge_colors_r = q.edge_colors_p = nullptr;
131
+ Request remaining = r;
132
+ if (r.seconds >= 0)
133
+ remaining.seconds = std::max(0.0, budget.remaining());
134
+ RestoreOriginalScore restore{s, reduced.offset, elapsed(started)};
135
+ return solve_pabs_original(q, remaining, callback, userdata, s);
136
+ }
137
+ } // namespace synkit_mapper