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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@@ -0,0 +1,810 @@
1
+ #include "synkit_mapper/slap.h"
2
+
3
+ #include <algorithm>
4
+ #include <chrono>
5
+ #include <cmath>
6
+ #include <cstdint>
7
+ #include <iterator>
8
+ #include <limits>
9
+ #include <map>
10
+ #include <memory>
11
+ #include <numeric>
12
+ #include <set>
13
+ #include <stdexcept>
14
+ #include <string>
15
+ #include <utility>
16
+ #include <vector>
17
+
18
+ namespace {
19
+
20
+ using Clock = std::chrono::steady_clock;
21
+ using Label = int64_t;
22
+ using Signature = std::vector<int64_t>;
23
+ constexpr int64_t INF = std::numeric_limits<int64_t>::max() / 8;
24
+ thread_local std::string last_error;
25
+
26
+ struct Stop {
27
+ int reason;
28
+ };
29
+
30
+ class Budget {
31
+ public:
32
+ Budget(Clock::time_point start, double seconds)
33
+ : start_(start), seconds_(seconds) {}
34
+ bool expired() const { return seconds_ >= 0 && elapsed() >= seconds_; }
35
+ double elapsed() const {
36
+ return std::chrono::duration<double>(Clock::now() - start_).count();
37
+ }
38
+ void check() const {
39
+ if (expired())
40
+ throw Stop{1};
41
+ }
42
+
43
+ private:
44
+ Clock::time_point start_;
45
+ double seconds_;
46
+ };
47
+
48
+ struct Block {
49
+ Label label;
50
+ std::vector<int> atoms;
51
+ };
52
+
53
+ struct Side {
54
+ std::vector<Label> labels;
55
+ // Insertion order matters to the sequential heuristic and is kept explicit.
56
+ std::vector<Block> blocks;
57
+ std::shared_ptr<const std::vector<Label>> initial_wl;
58
+ };
59
+
60
+ using Neighbors = std::map<Label, std::vector<int64_t>>;
61
+ struct NeighborhoodClass {
62
+ Label token;
63
+ std::vector<int> atoms;
64
+ Neighbors neighbors;
65
+ };
66
+
67
+ struct Solution {
68
+ int64_t value;
69
+ std::vector<int> fingerprint;
70
+ std::vector<int> groups_r, groups_p;
71
+ bool proper = true;
72
+ };
73
+
74
+ struct BlockData {
75
+ std::vector<NeighborhoodClass> classes_r, classes_p;
76
+ std::vector<Solution> solutions;
77
+ };
78
+
79
+ struct State {
80
+ Side r, p;
81
+ std::map<Label, std::shared_ptr<const BlockData>> irreducible;
82
+ };
83
+
84
+ struct Record {
85
+ State state;
86
+ int64_t value;
87
+ std::map<Label, std::shared_ptr<const BlockData>> lap_solutions;
88
+ };
89
+
90
+ class Slap {
91
+ public:
92
+ Slap(int n, const int64_t *a, const int64_t *b, const int32_t *lr,
93
+ const int32_t *lp, const int32_t *stop, int fingerprints, int64_t states,
94
+ int64_t mappings, Budget &budget, SlapStatistics &statistics)
95
+ : n_(n), a_(a), b_(b), original_r_(lr, lr + n), original_p_(lp, lp + n),
96
+ stop_(stop, stop + n), fingerprint_cap_(fingerprints),
97
+ state_cap_(states), mapping_cap_(mappings), budget_(budget),
98
+ stats_(statistics) {
99
+ std::map<int32_t, Label> initial;
100
+ auto labels = [&](const int32_t *source) {
101
+ std::vector<Label> values;
102
+ for (int i = 0; i < n_; ++i) {
103
+ auto found = initial.find(source[i]);
104
+ if (found == initial.end())
105
+ found = initial.emplace(source[i], fresh()).first;
106
+ values.push_back(found->second);
107
+ }
108
+ return values;
109
+ };
110
+ initial_.r = side(labels(lr));
111
+ initial_.p = side(labels(lp));
112
+ }
113
+
114
+ void run() {
115
+ std::vector<State> pending;
116
+ pending.push_back(initial_);
117
+ while (!pending.empty()) {
118
+ budget_.check();
119
+ std::vector<State> stack = std::move(pending);
120
+ pending.clear();
121
+ std::vector<Record> results;
122
+ int64_t phase_minimum = INF;
123
+ while (!stack.empty()) {
124
+ budget_.check();
125
+ if (state_cap_ >= 0 && stats_.states >= state_cap_)
126
+ throw Stop{2};
127
+ State current = std::move(stack.back());
128
+ stack.pop_back();
129
+ ++stats_.states;
130
+ solve_path(std::move(current), stack, results, phase_minimum);
131
+ }
132
+ // The sequential heuristic deliberately retains only the best proxy
133
+ // partition states reached in this round, matching the Python structure.
134
+ results.erase(std::remove_if(results.begin(), results.end(),
135
+ [&](const Record &r) {
136
+ return r.value != phase_minimum;
137
+ }),
138
+ results.end());
139
+ while (!results.empty()) {
140
+ budget_.check();
141
+ Record record = std::move(results.back());
142
+ results.pop_back();
143
+ const auto order = ordered_labels(record.state.r);
144
+ Label label = -1;
145
+ for (auto it = order.rbegin(); it != order.rend(); ++it) {
146
+ if (block(record.state.r, *it).atoms.size() > 1) {
147
+ label = *it;
148
+ break;
149
+ }
150
+ }
151
+ if (label < 0) {
152
+ remember(record);
153
+ continue;
154
+ }
155
+ split(record, label, pending);
156
+ }
157
+ }
158
+ if (completed_.empty())
159
+ throw std::runtime_error("SLAP produced no full bijection");
160
+ stats_.completed = 1;
161
+ }
162
+
163
+ void emit(SlapMappingCallback callback, void *userdata) {
164
+ for (const auto &entry : completed_) {
165
+ if (budget_.expired()) {
166
+ stats_.completed = 0;
167
+ if (!stats_.reason)
168
+ stats_.reason = 1;
169
+ break;
170
+ }
171
+ const auto started = Clock::now();
172
+ int stop =
173
+ callback ? callback(entry.first.data(), entry.second, userdata) : 0;
174
+ stats_.callback_seconds +=
175
+ std::chrono::duration<double>(Clock::now() - started).count();
176
+ ++stats_.candidates;
177
+ if (stop) {
178
+ stats_.completed = 0;
179
+ stats_.reason = 4;
180
+ break;
181
+ }
182
+ }
183
+ }
184
+
185
+ private:
186
+ int n_;
187
+ const int64_t *a_, *b_;
188
+ std::vector<int32_t> original_r_, original_p_, stop_;
189
+ int fingerprint_cap_;
190
+ int64_t state_cap_, mapping_cap_;
191
+ Budget &budget_;
192
+ SlapStatistics &stats_;
193
+ Label next_label_ = 0;
194
+ std::map<Signature, Label> interned_;
195
+ State initial_;
196
+ std::set<std::vector<int>> visited_;
197
+ std::map<std::vector<int32_t>, int64_t> completed_;
198
+
199
+ Label fresh() { return next_label_++; }
200
+
201
+ Label intern(Signature signature) {
202
+ const auto found = interned_.find(signature);
203
+ if (found != interned_.end())
204
+ return found->second;
205
+ const Label label = fresh();
206
+ interned_.emplace(std::move(signature), label);
207
+ return label;
208
+ }
209
+
210
+ static Side side(std::vector<Label> labels) {
211
+ Side result;
212
+ result.labels = std::move(labels);
213
+ std::map<Label, size_t> positions;
214
+ for (size_t i = 0; i < result.labels.size(); ++i) {
215
+ const Label label = result.labels[i];
216
+ auto found = positions.find(label);
217
+ if (found == positions.end()) {
218
+ positions.emplace(label, result.blocks.size());
219
+ result.blocks.push_back({label, {static_cast<int>(i)}});
220
+ } else {
221
+ result.blocks[found->second].atoms.push_back(static_cast<int>(i));
222
+ }
223
+ }
224
+ return result;
225
+ }
226
+
227
+ static const Block &block(const Side &value, Label label) {
228
+ const auto found =
229
+ std::find_if(value.blocks.begin(), value.blocks.end(),
230
+ [&](const Block &b) { return b.label == label; });
231
+ if (found == value.blocks.end())
232
+ throw std::runtime_error("Unknown SLAP label block");
233
+ return *found;
234
+ }
235
+
236
+ static std::vector<Label> ordered_labels(const Side &value) {
237
+ auto blocks = value.blocks;
238
+ std::stable_sort(blocks.begin(), blocks.end(),
239
+ [](const Block &x, const Block &y) {
240
+ return x.atoms.size() > y.atoms.size();
241
+ });
242
+ std::vector<Label> result;
243
+ for (const auto &b : blocks)
244
+ result.push_back(b.label);
245
+ return result;
246
+ }
247
+
248
+ static std::vector<int> state_key(const State &state) {
249
+ std::map<Label, int> colors;
250
+ std::vector<int> result;
251
+ for (const Side *value : {&state.r, &state.p}) {
252
+ for (Label label : value->labels) {
253
+ auto found = colors.find(label);
254
+ if (found == colors.end())
255
+ found = colors.emplace(label, static_cast<int>(colors.size())).first;
256
+ result.push_back(found->second);
257
+ }
258
+ }
259
+ return result;
260
+ }
261
+
262
+ std::vector<NeighborhoodClass> classes(const Side &value, Label label,
263
+ const int64_t *matrix) {
264
+ std::vector<NeighborhoodClass> result;
265
+ std::map<Label, size_t> positions;
266
+ for (int atom : block(value, label).atoms) {
267
+ budget_.check();
268
+ Neighbors neighbors;
269
+ for (int j = 0; j < n_; ++j)
270
+ if (matrix[atom * n_ + j])
271
+ neighbors[value.labels[j]].push_back(matrix[atom * n_ + j]);
272
+ Signature signature{label, static_cast<int64_t>(neighbors.size())};
273
+ for (auto &entry : neighbors) {
274
+ std::sort(entry.second.begin(), entry.second.end(),
275
+ std::greater<int64_t>());
276
+ signature.push_back(entry.first);
277
+ signature.push_back(static_cast<int64_t>(entry.second.size()));
278
+ signature.insert(signature.end(), entry.second.begin(),
279
+ entry.second.end());
280
+ }
281
+ const Label token = intern(std::move(signature));
282
+ const auto found = positions.find(token);
283
+ if (found == positions.end()) {
284
+ positions.emplace(token, result.size());
285
+ result.push_back({token, {atom}, std::move(neighbors)});
286
+ } else {
287
+ result[found->second].atoms.push_back(atom);
288
+ }
289
+ }
290
+ return result;
291
+ }
292
+
293
+ static int64_t weight_cost(const std::vector<int64_t> &a,
294
+ const std::vector<int64_t> &b) {
295
+ int64_t cost = 0;
296
+ const size_t common = std::min(a.size(), b.size());
297
+ for (size_t i = 0; i < common; ++i)
298
+ cost += std::abs(a[i] - b[i]);
299
+ for (size_t i = common; i < a.size(); ++i)
300
+ cost += a[i];
301
+ for (size_t i = common; i < b.size(); ++i)
302
+ cost += b[i];
303
+ return cost;
304
+ }
305
+
306
+ static int64_t neighborhood_cost(const Neighbors &a, const Neighbors &b) {
307
+ static const std::vector<int64_t> empty;
308
+ int64_t cost = 0;
309
+ for (const auto &entry : a) {
310
+ const auto found = b.find(entry.first);
311
+ cost +=
312
+ weight_cost(entry.second, found == b.end() ? empty : found->second);
313
+ }
314
+ for (const auto &entry : b)
315
+ if (a.find(entry.first) == a.end())
316
+ cost += weight_cost(empty, entry.second);
317
+ return cost;
318
+ }
319
+
320
+ std::vector<int> lap(const std::vector<int64_t> &cost, int n) {
321
+ budget_.check();
322
+ ++stats_.lap_calls;
323
+ std::vector<int64_t> u(n + 1), v(n + 1);
324
+ std::vector<int> p(n + 1), way(n + 1);
325
+ for (int i = 1; i <= n; ++i) {
326
+ budget_.check();
327
+ p[0] = i;
328
+ int j0 = 0;
329
+ std::vector<int64_t> minimum(n + 1, INF);
330
+ std::vector<bool> used(n + 1, false);
331
+ do {
332
+ budget_.check();
333
+ used[j0] = true;
334
+ const int i0 = p[j0];
335
+ int64_t delta = INF;
336
+ int j1 = 0;
337
+ for (int j = 1; j <= n; ++j) {
338
+ if (used[j])
339
+ continue;
340
+ const int64_t current = cost[(i0 - 1) * n + j - 1] - u[i0] - v[j];
341
+ if (current < minimum[j]) {
342
+ minimum[j] = current;
343
+ way[j] = j0;
344
+ }
345
+ if (minimum[j] < delta) {
346
+ delta = minimum[j];
347
+ j1 = j;
348
+ }
349
+ }
350
+ if (j1 == 0)
351
+ throw std::runtime_error("Infeasible internal LAP");
352
+ for (int j = 0; j <= n; ++j) {
353
+ if (used[j]) {
354
+ u[p[j]] += delta;
355
+ v[j] -= delta;
356
+ } else
357
+ minimum[j] -= delta;
358
+ }
359
+ j0 = j1;
360
+ } while (p[j0] != 0);
361
+ do {
362
+ const int previous = way[j0];
363
+ p[j0] = p[previous];
364
+ j0 = previous;
365
+ } while (j0);
366
+ }
367
+ std::vector<int> assignment(n);
368
+ for (int j = 1; j <= n; ++j)
369
+ assignment[p[j] - 1] = j - 1;
370
+ return assignment;
371
+ }
372
+
373
+ static std::pair<std::vector<int>, std::vector<int>>
374
+ components(const std::vector<int> &fingerprint, int nr, int np) {
375
+ std::vector<int> left(nr, -1), right(np, -1);
376
+ int group = 0;
377
+ for (int start = 0; start < nr; ++start) {
378
+ if (left[start] >= 0)
379
+ continue;
380
+ std::vector<int> pending{start};
381
+ left[start] = group;
382
+ while (!pending.empty()) {
383
+ const int i = pending.back();
384
+ pending.pop_back();
385
+ for (int j = 0; j < np; ++j) {
386
+ if (!fingerprint[i * np + j] || right[j] >= 0)
387
+ continue;
388
+ right[j] = group;
389
+ for (int k = 0; k < nr; ++k)
390
+ if (fingerprint[k * np + j] && left[k] < 0) {
391
+ left[k] = group;
392
+ pending.push_back(k);
393
+ }
394
+ }
395
+ }
396
+ ++group;
397
+ }
398
+ for (int &value : right)
399
+ if (value < 0)
400
+ value = group++;
401
+ return {left, right};
402
+ }
403
+
404
+ static bool one_group(const std::vector<int> &groups) {
405
+ return std::all_of(groups.begin(), groups.end(),
406
+ [&](int group) { return group == groups.front(); });
407
+ }
408
+
409
+ static void mark_proper(std::vector<Solution> &solutions) {
410
+ for (size_t i = 0; i < solutions.size(); ++i) {
411
+ for (size_t j = 0; j < solutions.size(); ++j) {
412
+ if (i == j || !solutions[j].proper)
413
+ continue;
414
+ std::map<int, std::set<int>> image;
415
+ for (size_t k = 0; k < solutions[i].groups_r.size(); ++k)
416
+ image[solutions[i].groups_r[k]].insert(solutions[j].groups_r[k]);
417
+ for (size_t k = 0; k < solutions[i].groups_p.size(); ++k)
418
+ image[solutions[i].groups_p[k]].insert(solutions[j].groups_p[k]);
419
+ if (std::all_of(image.begin(), image.end(), [](const auto &entry) {
420
+ return entry.second.size() == 1;
421
+ })) {
422
+ solutions[i].proper = false;
423
+ break;
424
+ }
425
+ }
426
+ }
427
+ }
428
+
429
+ std::shared_ptr<const BlockData> build_block(const State &state,
430
+ Label label) {
431
+ auto data = std::make_shared<BlockData>();
432
+ data->classes_r = classes(state.r, label, a_);
433
+ data->classes_p = classes(state.p, label, b_);
434
+ const int size = static_cast<int>(block(state.r, label).atoms.size());
435
+ if (size != static_cast<int>(block(state.p, label).atoms.size()))
436
+ throw std::runtime_error("Unbalanced refined SLAP block");
437
+ std::vector<int> row_class, column_class;
438
+ for (size_t i = 0; i < data->classes_r.size(); ++i)
439
+ row_class.insert(row_class.end(), data->classes_r[i].atoms.size(),
440
+ static_cast<int>(i));
441
+ for (size_t j = 0; j < data->classes_p.size(); ++j)
442
+ column_class.insert(column_class.end(), data->classes_p[j].atoms.size(),
443
+ static_cast<int>(j));
444
+ std::vector<int64_t> cost(size * size);
445
+ for (int i = 0; i < size; ++i) {
446
+ budget_.check();
447
+ for (int j = 0; j < size; ++j)
448
+ cost[i * size + j] =
449
+ neighborhood_cost(data->classes_r[row_class[i]].neighbors,
450
+ data->classes_p[column_class[j]].neighbors);
451
+ }
452
+ const int nr = static_cast<int>(data->classes_r.size());
453
+ const int np = static_cast<int>(data->classes_p.size());
454
+ std::vector<int64_t> perturbed(cost);
455
+ for (auto &value : perturbed)
456
+ value *= 100;
457
+ std::set<std::vector<int>> seen;
458
+ int64_t best = INF;
459
+ for (int iteration = 0; iteration < fingerprint_cap_; ++iteration) {
460
+ budget_.check();
461
+ const auto assignment = lap(perturbed, size);
462
+ int64_t value = 0;
463
+ for (int i = 0; i < size; ++i)
464
+ value += cost[i * size + assignment[i]];
465
+ if (!iteration)
466
+ best = value;
467
+ if (value != best)
468
+ break;
469
+ Solution solution;
470
+ solution.value = value;
471
+ if (nr == 1 || np == 1) {
472
+ solution.groups_r.assign(nr, 0);
473
+ solution.groups_p.assign(np, 0);
474
+ data->solutions.push_back(std::move(solution));
475
+ ++stats_.fingerprints;
476
+ break;
477
+ }
478
+ solution.fingerprint.assign(nr * np, 0);
479
+ for (int i = 0; i < size; ++i)
480
+ ++solution.fingerprint[row_class[i] * np + column_class[assignment[i]]];
481
+ if (!seen.insert(solution.fingerprint).second)
482
+ break;
483
+ auto groups = components(solution.fingerprint, nr, np);
484
+ solution.groups_r = std::move(groups.first);
485
+ solution.groups_p = std::move(groups.second);
486
+ for (int i = 0; i < size; ++i) {
487
+ budget_.check();
488
+ for (int j = 0; j < size; ++j)
489
+ if (solution.fingerprint[row_class[i] * np + column_class[j]])
490
+ perturbed[i * size + j] += 2;
491
+ }
492
+ data->solutions.push_back(std::move(solution));
493
+ ++stats_.fingerprints;
494
+ }
495
+ if (data->solutions.empty())
496
+ throw std::runtime_error("SLAP found no block assignment");
497
+ mark_proper(data->solutions);
498
+ return data;
499
+ }
500
+
501
+ static void replace_block(
502
+ Side &side, Label old_label,
503
+ const std::vector<std::pair<Label, std::vector<int>>> &replacements) {
504
+ side.blocks.erase(
505
+ std::remove_if(side.blocks.begin(), side.blocks.end(),
506
+ [&](const Block &b) { return b.label == old_label; }),
507
+ side.blocks.end());
508
+ for (const auto &entry : replacements) {
509
+ auto atoms = entry.second;
510
+ std::sort(atoms.begin(), atoms.end());
511
+ side.blocks.push_back({entry.first, atoms});
512
+ for (int atom : atoms)
513
+ side.labels[atom] = entry.first;
514
+ }
515
+ }
516
+
517
+ void clear_cache(State &state, const std::vector<Label> &parents) {
518
+ std::map<Label, std::set<Label>> neighbors;
519
+ for (Label parent : parents) {
520
+ for (int side_index = 0; side_index < 2; ++side_index) {
521
+ const Side &value = side_index ? state.p : state.r;
522
+ const auto *matrix = side_index ? b_ : a_;
523
+ const auto found =
524
+ std::find_if(value.blocks.begin(), value.blocks.end(),
525
+ [&](const Block &b) { return b.label == parent; });
526
+ if (found == value.blocks.end())
527
+ continue;
528
+ for (int atom : found->atoms)
529
+ for (int j = 0; j < n_; ++j)
530
+ if (matrix[atom * n_ + j])
531
+ neighbors[parent].insert(value.labels[j]);
532
+ }
533
+ }
534
+ std::set<Label> dirty(parents.begin(), parents.end());
535
+ for (auto left = neighbors.begin(); left != neighbors.end(); ++left)
536
+ for (auto right = neighbors.begin(); right != left; ++right)
537
+ std::set_intersection(left->second.begin(), left->second.end(),
538
+ right->second.begin(), right->second.end(),
539
+ std::inserter(dirty, dirty.end()));
540
+ for (Label label : dirty)
541
+ state.irreducible.erase(label);
542
+ }
543
+
544
+ State refine(const State &state, Label label, const Solution &solution,
545
+ const BlockData &data) {
546
+ State result = state;
547
+ std::map<int, Label> group_labels;
548
+ for (size_t j = 0; j < data.classes_p.size(); ++j)
549
+ group_labels[solution.groups_p[j]] = data.classes_p[j].token;
550
+ for (int group : solution.groups_r)
551
+ if (group_labels.find(group) == group_labels.end())
552
+ group_labels[group] = fresh();
553
+ auto replacements = [&](const std::vector<NeighborhoodClass> &classes,
554
+ const std::vector<int> &groups) {
555
+ std::vector<std::pair<Label, std::vector<int>>> merged;
556
+ std::map<Label, size_t> positions;
557
+ for (size_t i = 0; i < classes.size(); ++i) {
558
+ const Label next = group_labels.at(groups[i]);
559
+ auto found = positions.find(next);
560
+ if (found == positions.end()) {
561
+ positions.emplace(next, merged.size());
562
+ merged.push_back({next, classes[i].atoms});
563
+ } else {
564
+ auto &atoms = merged[found->second].second;
565
+ atoms.insert(atoms.end(), classes[i].atoms.begin(),
566
+ classes[i].atoms.end());
567
+ }
568
+ }
569
+ return merged;
570
+ };
571
+ replace_block(result.r, label,
572
+ replacements(data.classes_r, solution.groups_r));
573
+ replace_block(result.p, label,
574
+ replacements(data.classes_p, solution.groups_p));
575
+ std::vector<Label> parents;
576
+ for (const auto &entry : group_labels)
577
+ parents.push_back(entry.second);
578
+ clear_cache(result, parents);
579
+ return result;
580
+ }
581
+
582
+ void solve_path(State state, std::vector<State> &stack,
583
+ std::vector<Record> &results, int64_t &minimum) {
584
+ int64_t total = 0;
585
+ std::map<Label, std::shared_ptr<const BlockData>> lap_solutions;
586
+ for (Label label : ordered_labels(state.r)) {
587
+ budget_.check();
588
+ const auto cached = state.irreducible.find(label);
589
+ auto data = cached == state.irreducible.end() ? build_block(state, label)
590
+ : cached->second;
591
+ total += data->solutions.front().value;
592
+ if (total > minimum)
593
+ return;
594
+ const int atom = block(state.r, label).atoms.front();
595
+ const auto proper_count =
596
+ std::count_if(data->solutions.begin(), data->solutions.end(),
597
+ [](const Solution &s) { return s.proper; });
598
+ bool irreducible = cached != state.irreducible.end() ||
599
+ (stop_[atom] && proper_count > 1);
600
+ if (!irreducible) {
601
+ for (const auto &solution : data->solutions) {
602
+ budget_.check();
603
+ if (!solution.proper)
604
+ continue;
605
+ if (one_group(solution.groups_r)) {
606
+ irreducible = true;
607
+ break;
608
+ }
609
+ auto child = refine(state, label, solution, *data);
610
+ if (visited_.insert(state_key(child)).second)
611
+ stack.push_back(std::move(child));
612
+ }
613
+ }
614
+ lap_solutions[label] = data;
615
+ if (irreducible)
616
+ state.irreducible[label] = data;
617
+ else
618
+ return;
619
+ }
620
+ results.push_back({std::move(state), total, std::move(lap_solutions)});
621
+ minimum = std::min(minimum, total);
622
+ }
623
+
624
+ std::shared_ptr<const std::vector<Label>> wl_colors(const Side &side) {
625
+ if (side.initial_wl)
626
+ return side.initial_wl;
627
+ std::vector<Label> colors = side.labels;
628
+ for (int round = 0; round < n_; ++round) {
629
+ budget_.check();
630
+ std::vector<Label> next;
631
+ for (int i = 0; i < n_; ++i) {
632
+ std::vector<std::pair<Label, int64_t>> incident;
633
+ for (int j = 0; j < n_; ++j)
634
+ if (b_[i * n_ + j])
635
+ incident.emplace_back(colors[j], b_[i * n_ + j]);
636
+ std::sort(incident.begin(), incident.end());
637
+ // Separate tag distinguishes these signatures from class signatures.
638
+ Signature signature{-1, colors[i],
639
+ static_cast<int64_t>(incident.size())};
640
+ for (auto [color, weight] : incident) {
641
+ signature.push_back(color);
642
+ signature.push_back(weight);
643
+ }
644
+ next.push_back(intern(std::move(signature)));
645
+ }
646
+ if (std::set<Label>(next.begin(), next.end()).size() ==
647
+ std::set<Label>(colors.begin(), colors.end()).size())
648
+ break;
649
+ colors = std::move(next);
650
+ }
651
+ return std::make_shared<const std::vector<Label>>(std::move(colors));
652
+ }
653
+
654
+ static void assign_singleton(Side &side, Label label, int atom, Label next) {
655
+ auto found = std::find_if(side.blocks.begin(), side.blocks.end(),
656
+ [&](const Block &b) { return b.label == label; });
657
+ if (found == side.blocks.end())
658
+ throw std::runtime_error("Cannot split missing SLAP block");
659
+ const auto position =
660
+ std::find(found->atoms.begin(), found->atoms.end(), atom);
661
+ if (position == found->atoms.end())
662
+ throw std::runtime_error("Cannot split missing SLAP atom");
663
+ found->atoms.erase(position);
664
+ side.labels[atom] = next;
665
+ side.blocks.push_back({next, {atom}});
666
+ }
667
+
668
+ void split(Record &record, Label label, std::vector<State> &pending) {
669
+ const Label next = fresh();
670
+ const auto &data = *record.lap_solutions.at(label);
671
+ record.state.p.initial_wl = wl_colors(record.state.p);
672
+ for (const auto &solution : data.solutions) {
673
+ budget_.check();
674
+ if (!one_group(solution.groups_r))
675
+ continue;
676
+ const int source = *std::min_element(data.classes_r.front().atoms.begin(),
677
+ data.classes_r.front().atoms.end());
678
+ int target_class = 0;
679
+ if (!solution.fingerprint.empty()) {
680
+ while (target_class < static_cast<int>(data.classes_p.size()) &&
681
+ solution.fingerprint[target_class] == 0)
682
+ ++target_class;
683
+ if (target_class == static_cast<int>(data.classes_p.size()))
684
+ throw std::runtime_error("Empty SLAP fingerprint row");
685
+ }
686
+ // This is the SLAP heuristic's WL-based split representative policy,
687
+ // not an assertion that equal WL colors prove graph automorphism.
688
+ std::set<Label> seen_wl;
689
+ for (int target : data.classes_p[target_class].atoms) {
690
+ budget_.check();
691
+ if (!seen_wl.insert((*record.state.p.initial_wl)[target]).second)
692
+ continue;
693
+ State child = record.state;
694
+ assign_singleton(child.r, label, source, next);
695
+ assign_singleton(child.p, label, target, next);
696
+ clear_cache(child, {label, next});
697
+ if (visited_.insert(state_key(child)).second)
698
+ pending.push_back(std::move(child));
699
+ }
700
+ }
701
+ }
702
+
703
+ void remember(const Record &record) {
704
+ std::vector<int32_t> mapping(n_, -1);
705
+ std::vector<bool> used(n_, false);
706
+ for (const auto &left : record.state.r.blocks) {
707
+ const auto &right = block(record.state.p, left.label);
708
+ if (left.atoms.size() != 1 || right.atoms.size() != 1)
709
+ throw std::runtime_error("SLAP output is not fully resolved");
710
+ const int i = left.atoms.front(), j = right.atoms.front();
711
+ if (used[j] || original_r_[i] != original_p_[j])
712
+ throw std::runtime_error("SLAP output violates atom compatibility");
713
+ mapping[i] = j;
714
+ used[j] = true;
715
+ }
716
+ if (std::find(mapping.begin(), mapping.end(), -1) != mapping.end())
717
+ throw std::runtime_error("SLAP output omits atoms");
718
+ int64_t cost = 0;
719
+ for (int i = 0; i < n_; ++i)
720
+ for (int j = i + 1; j < n_; ++j)
721
+ cost += std::abs(a_[i * n_ + j] - b_[mapping[i] * n_ + mapping[j]]);
722
+ if (record.value != 2 * cost)
723
+ throw std::runtime_error(
724
+ "SLAP proxy disagrees with independent full-mapping rescoring");
725
+ if (stats_.best_proxy2 < 0 || record.value < stats_.best_proxy2) {
726
+ stats_.best_proxy2 = record.value;
727
+ completed_.clear();
728
+ }
729
+ if (record.value == stats_.best_proxy2)
730
+ completed_.emplace(std::move(mapping), cost);
731
+ if (mapping_cap_ >= 0 &&
732
+ static_cast<int64_t>(completed_.size()) >= mapping_cap_)
733
+ throw Stop{3};
734
+ }
735
+ };
736
+
737
+ } // namespace
738
+
739
+ extern "C" {
740
+
741
+ int synkit_mapper_abi(void) { return 1; }
742
+
743
+ const char *synkit_mapper_error(void) { return last_error.c_str(); }
744
+
745
+ int synkit_slap_solve(int n, const int64_t *a, const int64_t *b,
746
+ const int32_t *lr, const int32_t *lp, const int32_t *stop,
747
+ int max_fingerprints, double seconds, int64_t max_states,
748
+ int64_t max_mappings, SlapMappingCallback callback,
749
+ void *userdata, SlapStatistics *statistics) {
750
+ last_error.clear();
751
+ if (!statistics) {
752
+ last_error = "Missing SLAP statistics output";
753
+ return -1;
754
+ }
755
+ *statistics = {};
756
+ statistics->best_proxy2 = -1;
757
+ Budget budget(Clock::now(), seconds);
758
+ try {
759
+ if (n < 1 || n > 512 || !a || !b || !lr || !lp || !stop ||
760
+ max_fingerprints < 1 || !std::isfinite(seconds) || seconds < -1 ||
761
+ (seconds < 0 && seconds != -1) || max_states == 0 || max_states < -1 ||
762
+ max_mappings == 0 || max_mappings < -1)
763
+ throw std::invalid_argument("Invalid SLAP ABI arguments");
764
+ std::map<int32_t, int> inventories;
765
+ std::map<int32_t, int32_t> policies;
766
+ for (int i = 0; i < n; ++i) {
767
+ budget.check();
768
+ ++inventories[lr[i]];
769
+ --inventories[lp[i]];
770
+ if (stop[i] != 0 && stop[i] != 1)
771
+ throw std::invalid_argument("SLAP stop flags must be 0 or 1");
772
+ const auto policy = policies.emplace(lr[i], stop[i]);
773
+ if (!policy.second && policy.first->second != stop[i])
774
+ throw std::invalid_argument(
775
+ "SLAP stop flags must agree within each initial label");
776
+ if (a[i * n + i] || b[i * n + i])
777
+ throw std::invalid_argument("SLAP matrices must be loop free");
778
+ for (int j = 0; j < n; ++j)
779
+ if (a[i * n + j] < 0 || b[i * n + j] < 0 || a[i * n + j] > 1000000 ||
780
+ b[i * n + j] > 1000000 || a[i * n + j] != a[j * n + i] ||
781
+ b[i * n + j] != b[j * n + i])
782
+ throw std::invalid_argument(
783
+ "SLAP matrices must be bounded nonnegative symmetric integers");
784
+ }
785
+ for (auto [label, count] : inventories)
786
+ if (count)
787
+ throw std::invalid_argument(
788
+ "SLAP requires equal atom-label inventories");
789
+ Slap solver(n, a, b, lr, lp, stop, max_fingerprints, max_states,
790
+ max_mappings, budget, *statistics);
791
+ try {
792
+ solver.run();
793
+ } catch (const Stop &limit) {
794
+ statistics->completed = 0;
795
+ statistics->reason = limit.reason;
796
+ }
797
+ solver.emit(callback, userdata);
798
+ } catch (const Stop &limit) {
799
+ statistics->completed = 0;
800
+ statistics->reason = limit.reason;
801
+ } catch (const std::exception &error) {
802
+ statistics->elapsed_seconds = budget.elapsed();
803
+ last_error = error.what();
804
+ return -1;
805
+ }
806
+ statistics->elapsed_seconds = budget.elapsed();
807
+ return 0;
808
+ }
809
+
810
+ } // extern "C"