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 +1,139 @@
1
+ """Explicit search, proof, and acceptance policies for RBL."""
2
+
3
+ from __future__ import annotations
4
+
5
+ from dataclasses import dataclass
6
+ from enum import Enum
7
+ from typing import Any
8
+
9
+
10
+ class SearchScope(str, Enum):
11
+ """Maximum candidate-generation scope available to one RBL run."""
12
+
13
+ FAST_PATHS_ONLY = "fast_paths_only"
14
+ BOUNDED_FUSION = "bounded_fusion"
15
+ FUSION = "fusion"
16
+
17
+
18
+ class TerminationPolicy(str, Enum):
19
+ """Condition under which an RBL search terminates."""
20
+
21
+ FIRST_VALID = "first_valid"
22
+ EXHAUSTIVE = "exhaustive"
23
+
24
+
25
+ class OverlapScope(str, Enum):
26
+ """Declared universe of fusion interfaces."""
27
+
28
+ NONE = "none"
29
+ MAXIMUM_COMMON_SUBGRAPHS = "maximum_common_subgraphs"
30
+ ALL_TYPED = "all_typed_overlaps"
31
+
32
+
33
+ class ProofLevel(str, Enum):
34
+ """Evidence required for an accepted fusion candidate."""
35
+
36
+ NONE = "none"
37
+ CONSTRUCTION = "construction"
38
+ REPLAYABLE = "replayable"
39
+
40
+
41
+ class AcceptanceTask(str, Enum):
42
+ """Chemical observation/conservation contract for accepted outputs."""
43
+
44
+ COMPATIBILITY = "compatibility"
45
+ STRICT_RECONSTRUCTION = "strict_reconstruction"
46
+
47
+
48
+ class SearchOutcomeStatus(str, Enum):
49
+ """Four-valued outcome that never conflates limits with absence."""
50
+
51
+ FOUND = "FOUND"
52
+ PROVED_NONE = "PROVED_NONE"
53
+ INCOMPLETE = "INCOMPLETE"
54
+ ERROR = "ERROR"
55
+
56
+
57
+ @dataclass(frozen=True)
58
+ class RBLSearchPolicy:
59
+ """Orthogonal description of candidate, proof, and acceptance scope."""
60
+
61
+ scope: SearchScope
62
+ termination: TerminationPolicy
63
+ overlap_scope: OverlapScope = OverlapScope.MAXIMUM_COMMON_SUBGRAPHS
64
+ proof_level: ProofLevel = ProofLevel.CONSTRUCTION
65
+ acceptance_task: AcceptanceTask = AcceptanceTask.COMPATIBILITY
66
+
67
+ def __post_init__(self) -> None:
68
+ if (
69
+ self.scope in {SearchScope.FAST_PATHS_ONLY, SearchScope.BOUNDED_FUSION}
70
+ and self.termination is TerminationPolicy.EXHAUSTIVE
71
+ ):
72
+ raise ValueError(
73
+ f"{self.scope.name} supports FIRST_VALID only; bounded search "
74
+ "is not a complete candidate enumerator."
75
+ )
76
+
77
+ @classmethod
78
+ def from_mode(cls, mode: str) -> "RBLSearchPolicy":
79
+ """Resolve a backward-compatible mode name to an explicit policy."""
80
+ policies = {
81
+ "fast_track": cls(
82
+ SearchScope.FAST_PATHS_ONLY,
83
+ TerminationPolicy.FIRST_VALID,
84
+ OverlapScope.NONE,
85
+ ProofLevel.NONE,
86
+ ),
87
+ "fast_fusion": cls(
88
+ SearchScope.BOUNDED_FUSION,
89
+ TerminationPolicy.FIRST_VALID,
90
+ OverlapScope.MAXIMUM_COMMON_SUBGRAPHS,
91
+ ProofLevel.CONSTRUCTION,
92
+ ),
93
+ "early_stop": cls(
94
+ SearchScope.FUSION,
95
+ TerminationPolicy.FIRST_VALID,
96
+ OverlapScope.MAXIMUM_COMMON_SUBGRAPHS,
97
+ ProofLevel.CONSTRUCTION,
98
+ ),
99
+ "full": cls(
100
+ SearchScope.FUSION,
101
+ TerminationPolicy.EXHAUSTIVE,
102
+ OverlapScope.MAXIMUM_COMMON_SUBGRAPHS,
103
+ ProofLevel.CONSTRUCTION,
104
+ ),
105
+ "verified": cls(
106
+ SearchScope.FUSION,
107
+ TerminationPolicy.EXHAUSTIVE,
108
+ OverlapScope.ALL_TYPED,
109
+ ProofLevel.REPLAYABLE,
110
+ AcceptanceTask.STRICT_RECONSTRUCTION,
111
+ ),
112
+ }
113
+ try:
114
+ return policies[mode]
115
+ except KeyError as exc:
116
+ raise ValueError(
117
+ f"Invalid mode {mode!r}. Choose from {tuple(policies)}."
118
+ ) from exc
119
+
120
+ def to_dict(self) -> dict[str, Any]:
121
+ """Return a stable JSON-serialisable policy description."""
122
+ return {
123
+ "scope": self.scope.value,
124
+ "termination": self.termination.value,
125
+ "overlap_scope": self.overlap_scope.value,
126
+ "proof_level": self.proof_level.value,
127
+ "acceptance_task": self.acceptance_task.value,
128
+ }
129
+
130
+
131
+ __all__ = [
132
+ "AcceptanceTask",
133
+ "OverlapScope",
134
+ "ProofLevel",
135
+ "RBLSearchPolicy",
136
+ "SearchOutcomeStatus",
137
+ "SearchScope",
138
+ "TerminationPolicy",
139
+ ]
@@ -0,0 +1,370 @@
1
+ """Replayable end-to-end certificates for verified RBL candidates."""
2
+
3
+ from __future__ import annotations
4
+
5
+ import copy
6
+ import hashlib
7
+ import json
8
+ from dataclasses import dataclass
9
+ from enum import Enum
10
+ from typing import Any, Mapping
11
+
12
+ import networkx as nx
13
+
14
+ from synkit.Graph.Fusion import (
15
+ DEFAULT_INTERFACE_EDGE_KEYS,
16
+ DEFAULT_INTERFACE_NODE_KEYS,
17
+ FusionInterface,
18
+ construct_pushout,
19
+ graph_identity_digest,
20
+ )
21
+ from synkit.Graph.Stereo import stereo_from_dict
22
+ from synkit.IO import its_to_rsmi
23
+ from synkit.Synthesis.RBL.validation import (
24
+ certify_fusion_postprocessing,
25
+ validate_rbl_candidate,
26
+ validate_strict_rbl_candidate,
27
+ )
28
+
29
+ RBL_PROOF_SCHEMA = "synkit.rbl-proof/2"
30
+
31
+
32
+ @dataclass(frozen=True)
33
+ class RBLProofReplay:
34
+ valid: bool
35
+ issues: tuple[str, ...] = ()
36
+
37
+
38
+ def _document_digest(payload: Mapping[str, Any]) -> str:
39
+ normalized = copy.deepcopy(dict(payload))
40
+ normalized.pop("document_digest", None)
41
+ encoded = json.dumps(
42
+ normalized,
43
+ sort_keys=True,
44
+ separators=(",", ":"),
45
+ ).encode()
46
+ return hashlib.sha256(encoded).hexdigest()
47
+
48
+
49
+ def _json_node(value: Any) -> int | float | str | bool | None:
50
+ if value is None or isinstance(value, (int, float, str, bool)):
51
+ return value
52
+ raise TypeError(
53
+ "Replayable RBL mappings require JSON-scalar graph node identifiers."
54
+ )
55
+
56
+
57
+ def _encode_value(value: Any) -> Any:
58
+ if value is None or isinstance(value, (bool, int, float, str)):
59
+ return value
60
+ if isinstance(value, Enum):
61
+ return {"__type__": "enum", "value": _encode_value(value.value)}
62
+ if isinstance(value, tuple):
63
+ return {"__type__": "tuple", "items": [_encode_value(v) for v in value]}
64
+ if isinstance(value, list):
65
+ return {"__type__": "list", "items": [_encode_value(v) for v in value]}
66
+ if isinstance(value, (set, frozenset)):
67
+ return {
68
+ "__type__": "frozenset" if isinstance(value, frozenset) else "set",
69
+ "items": sorted((_encode_value(v) for v in value), key=repr),
70
+ }
71
+ if isinstance(value, Mapping):
72
+ return {
73
+ "__type__": "dict",
74
+ "items": [
75
+ [_encode_value(key), _encode_value(item)]
76
+ for key, item in sorted(value.items(), key=lambda pair: repr(pair[0]))
77
+ ],
78
+ }
79
+ if hasattr(value, "to_dict"):
80
+ payload = value.to_dict()
81
+ if isinstance(payload, Mapping) and "descriptor_class" in payload:
82
+ return {"__type__": "stereo_descriptor", "value": payload}
83
+ raise TypeError(f"Unsupported replay-proof graph value: {type(value).__name__}")
84
+
85
+
86
+ def _decode_value(value: Any) -> Any:
87
+ if not isinstance(value, Mapping) or "__type__" not in value:
88
+ return value
89
+ kind = value["__type__"]
90
+ if kind == "enum":
91
+ return _decode_value(value["value"])
92
+ if kind == "tuple":
93
+ return tuple(_decode_value(item) for item in value["items"])
94
+ if kind == "list":
95
+ return [_decode_value(item) for item in value["items"]]
96
+ if kind in {"set", "frozenset"}:
97
+ decoded = (_decode_value(item) for item in value["items"])
98
+ return frozenset(decoded) if kind == "frozenset" else set(decoded)
99
+ if kind == "dict":
100
+ return {
101
+ _decode_value(key): _decode_value(item)
102
+ for key, item in value["items"]
103
+ }
104
+ if kind == "stereo_descriptor":
105
+ return stereo_from_dict(value["value"])
106
+ raise ValueError(f"Unsupported replay-proof value tag: {kind!r}")
107
+
108
+
109
+ def _encode_graph(graph: nx.Graph) -> dict[str, Any]:
110
+ if isinstance(graph, (nx.DiGraph, nx.MultiGraph, nx.MultiDiGraph)):
111
+ raise TypeError("Replayable RBL proofs require simple undirected graphs.")
112
+ return {
113
+ "graph": _encode_value(dict(graph.graph)),
114
+ "nodes": [
115
+ [_encode_value(node), _encode_value(dict(attributes))]
116
+ for node, attributes in sorted(graph.nodes(data=True), key=lambda x: repr(x[0]))
117
+ ],
118
+ "edges": [
119
+ [_encode_value(left), _encode_value(right), _encode_value(dict(attributes))]
120
+ for left, right, attributes in sorted(
121
+ graph.edges(data=True), key=lambda x: (repr(x[0]), repr(x[1]))
122
+ )
123
+ ],
124
+ }
125
+
126
+
127
+ def _decode_graph(payload: Mapping[str, Any]) -> nx.Graph:
128
+ graph = nx.Graph()
129
+ graph.graph.update(_decode_value(payload["graph"]))
130
+ for node, attributes in payload["nodes"]:
131
+ graph.add_node(_decode_value(node), **_decode_value(attributes))
132
+ for left, right, attributes in payload["edges"]:
133
+ graph.add_edge(
134
+ _decode_value(left),
135
+ _decode_value(right),
136
+ **_decode_value(attributes),
137
+ )
138
+ return graph
139
+
140
+
141
+ @dataclass(frozen=True)
142
+ class RBLReplayCertificate:
143
+ """Data sufficient to reconstruct and revalidate one accepted candidate."""
144
+
145
+ original_rsmi: str
146
+ forward_graph: Mapping[str, Any]
147
+ backward_graph: Mapping[str, Any]
148
+ mapping: tuple[tuple[Any, Any], ...]
149
+ pushout_digest: str
150
+ final_graph: Mapping[str, Any]
151
+ final_rsmi: str
152
+ final_digest: str
153
+ materialize_hydrogen: bool
154
+ acceptance_task: str
155
+ preserve_sides: tuple[str, ...]
156
+ conservation_boundary: str
157
+ environment_delta: tuple[tuple[str, int], ...] = ()
158
+ wildcard_element: Any = ("*", "*")
159
+ node_keys: tuple[str, ...] = DEFAULT_INTERFACE_NODE_KEYS
160
+ edge_keys: tuple[str, ...] = DEFAULT_INTERFACE_EDGE_KEYS
161
+ schema: str = RBL_PROOF_SCHEMA
162
+
163
+ @classmethod
164
+ def create(
165
+ cls,
166
+ *,
167
+ original_rsmi: str,
168
+ forward: nx.Graph,
169
+ backward: nx.Graph,
170
+ mapping: Mapping[Any, Any],
171
+ pushout: nx.Graph,
172
+ final_graph: nx.Graph,
173
+ final_rsmi: str,
174
+ materialize_hydrogen: bool,
175
+ acceptance_task: str,
176
+ preserve_sides: tuple[str, ...],
177
+ conservation_boundary: str,
178
+ environment_delta: Mapping[str, int],
179
+ wildcard_element: Any,
180
+ node_keys: tuple[str, ...],
181
+ edge_keys: tuple[str, ...],
182
+ ) -> "RBLReplayCertificate":
183
+ certificate = cls(
184
+ original_rsmi=original_rsmi,
185
+ forward_graph=_encode_graph(forward),
186
+ backward_graph=_encode_graph(backward),
187
+ mapping=tuple(
188
+ sorted(
189
+ ((_json_node(left), _json_node(right)) for left, right in mapping.items()),
190
+ key=repr,
191
+ )
192
+ ),
193
+ pushout_digest=graph_identity_digest(pushout),
194
+ final_graph=_encode_graph(final_graph),
195
+ final_rsmi=final_rsmi,
196
+ final_digest=graph_identity_digest(final_graph),
197
+ materialize_hydrogen=materialize_hydrogen,
198
+ acceptance_task=acceptance_task,
199
+ preserve_sides=tuple(preserve_sides),
200
+ conservation_boundary=conservation_boundary,
201
+ environment_delta=tuple(sorted(environment_delta.items())),
202
+ wildcard_element=wildcard_element,
203
+ node_keys=tuple(node_keys),
204
+ edge_keys=tuple(edge_keys),
205
+ )
206
+ replay = certificate.replay()
207
+ if not replay.valid:
208
+ raise ValueError("RBL certificate did not replay: " + ", ".join(replay.issues))
209
+ return certificate
210
+
211
+ def replay(self) -> RBLProofReplay: # noqa: C901
212
+ issues: list[str] = []
213
+ try:
214
+ forward = _decode_graph(self.forward_graph)
215
+ backward = _decode_graph(self.backward_graph)
216
+ for direction, graph in (
217
+ ("forward", forward),
218
+ ("backward", backward),
219
+ ):
220
+ provenance = graph.graph.get("application_provenance")
221
+ if not isinstance(provenance, Mapping):
222
+ issues.append(f"{direction}_application_provenance")
223
+ continue
224
+ mapping = provenance.get("mapping")
225
+ if not isinstance(mapping, (tuple, list)) or not mapping:
226
+ issues.append(f"{direction}_application_mapping")
227
+ if graph.graph.get("application_direction") != direction:
228
+ issues.append(f"{direction}_application_direction")
229
+ mapping = dict(self.mapping)
230
+ interface = FusionInterface.from_mapping(
231
+ forward,
232
+ backward,
233
+ mapping,
234
+ node_keys=self.node_keys,
235
+ edge_keys=self.edge_keys,
236
+ wildcard_element=self.wildcard_element,
237
+ )
238
+ construction = construct_pushout(
239
+ forward,
240
+ backward,
241
+ interface,
242
+ node_keys=self.node_keys,
243
+ edge_keys=self.edge_keys,
244
+ wildcard_element=self.wildcard_element,
245
+ )
246
+ except Exception as error: # malformed certificate must fail closed
247
+ return RBLProofReplay(False, (f"construction:{type(error).__name__}",))
248
+
249
+ if graph_identity_digest(construction.graph) != self.pushout_digest:
250
+ issues.append("pushout_digest")
251
+ final_graph = _decode_graph(self.final_graph)
252
+ if graph_identity_digest(final_graph) != self.final_digest:
253
+ issues.append("final_digest")
254
+ try:
255
+ replayed_rsmi = its_to_rsmi(
256
+ final_graph,
257
+ format="tuple",
258
+ explicit_hydrogen=self.materialize_hydrogen,
259
+ )
260
+ except Exception as error:
261
+ return RBLProofReplay(
262
+ False,
263
+ (*issues, f"final_serialize:{type(error).__name__}"),
264
+ )
265
+ if replayed_rsmi != self.final_rsmi:
266
+ issues.append("final_serialization")
267
+ postprocess = certify_fusion_postprocessing(
268
+ construction.graph,
269
+ final_graph,
270
+ materialize_hydrogen=self.materialize_hydrogen,
271
+ wildcard_element=self.wildcard_element,
272
+ )
273
+ if not postprocess.valid:
274
+ issues.append("postprocess")
275
+
276
+ if self.acceptance_task == "strict_reconstruction":
277
+ validation = validate_strict_rbl_candidate(
278
+ self.original_rsmi,
279
+ self.final_rsmi,
280
+ allow_wildcards=not self.materialize_hydrogen,
281
+ boundary=self.conservation_boundary,
282
+ environment_delta=dict(self.environment_delta),
283
+ )
284
+ else:
285
+ validation = validate_rbl_candidate(
286
+ self.original_rsmi,
287
+ self.final_rsmi,
288
+ allow_wildcards=not self.materialize_hydrogen,
289
+ preserve_sides=self.preserve_sides,
290
+ )
291
+ if not validation.valid:
292
+ issues.append("acceptance")
293
+ return RBLProofReplay(not issues, tuple(issues))
294
+
295
+ def to_dict(self) -> dict[str, Any]:
296
+ wildcard = (
297
+ list(self.wildcard_element)
298
+ if isinstance(self.wildcard_element, tuple)
299
+ else self.wildcard_element
300
+ )
301
+ payload = {
302
+ "schema": self.schema,
303
+ "original_rsmi": self.original_rsmi,
304
+ "forward_graph": copy.deepcopy(dict(self.forward_graph)),
305
+ "backward_graph": copy.deepcopy(dict(self.backward_graph)),
306
+ "mapping": [list(pair) for pair in self.mapping],
307
+ "pushout_digest": self.pushout_digest,
308
+ "final_graph": copy.deepcopy(dict(self.final_graph)),
309
+ "final_rsmi": self.final_rsmi,
310
+ "final_digest": self.final_digest,
311
+ "materialize_hydrogen": self.materialize_hydrogen,
312
+ "acceptance_task": self.acceptance_task,
313
+ "preserve_sides": list(self.preserve_sides),
314
+ "conservation_boundary": self.conservation_boundary,
315
+ "environment_delta": [list(item) for item in self.environment_delta],
316
+ "wildcard_element": wildcard,
317
+ "node_keys": list(self.node_keys),
318
+ "edge_keys": list(self.edge_keys),
319
+ }
320
+ payload["document_digest"] = _document_digest(payload)
321
+ return payload
322
+
323
+ @classmethod
324
+ def from_dict(cls, value: Mapping[str, Any]) -> "RBLReplayCertificate":
325
+ payload = copy.deepcopy(dict(value))
326
+ if payload.get("schema") != RBL_PROOF_SCHEMA:
327
+ raise ValueError("Unsupported RBL proof schema.")
328
+ if payload.get("document_digest") != _document_digest(payload):
329
+ raise ValueError("RBL proof document digest mismatch.")
330
+ wildcard = payload["wildcard_element"]
331
+ if isinstance(wildcard, list):
332
+ wildcard = tuple(wildcard)
333
+ certificate = cls(
334
+ original_rsmi=payload["original_rsmi"],
335
+ forward_graph=payload["forward_graph"],
336
+ backward_graph=payload["backward_graph"],
337
+ mapping=tuple(tuple(pair) for pair in payload["mapping"]),
338
+ pushout_digest=payload["pushout_digest"],
339
+ final_graph=payload["final_graph"],
340
+ final_rsmi=payload["final_rsmi"],
341
+ final_digest=payload["final_digest"],
342
+ materialize_hydrogen=bool(payload["materialize_hydrogen"]),
343
+ acceptance_task=payload["acceptance_task"],
344
+ preserve_sides=tuple(payload["preserve_sides"]),
345
+ conservation_boundary=payload["conservation_boundary"],
346
+ environment_delta=tuple(
347
+ (str(key), int(amount))
348
+ for key, amount in payload["environment_delta"]
349
+ ),
350
+ wildcard_element=wildcard,
351
+ node_keys=tuple(payload["node_keys"]),
352
+ edge_keys=tuple(payload["edge_keys"]),
353
+ )
354
+ replay = certificate.replay()
355
+ if not replay.valid:
356
+ raise ValueError("RBL proof replay failed: " + ", ".join(replay.issues))
357
+ return certificate
358
+
359
+
360
+ def read_rbl_proof(value: Mapping[str, Any] | str) -> RBLReplayCertificate:
361
+ payload = json.loads(value) if isinstance(value, str) else value
362
+ return RBLReplayCertificate.from_dict(payload)
363
+
364
+
365
+ __all__ = [
366
+ "RBL_PROOF_SCHEMA",
367
+ "RBLProofReplay",
368
+ "RBLReplayCertificate",
369
+ "read_rbl_proof",
370
+ ]