synkit 1.1.1__tar.gz → 1.1.2__tar.gz

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 (229) hide show
  1. {synkit-1.1.1 → synkit-1.1.2}/.gitignore +2 -1
  2. {synkit-1.1.1 → synkit-1.1.2}/PKG-INFO +7 -1
  3. {synkit-1.1.1 → synkit-1.1.2}/pyproject.toml +19 -1
  4. synkit-1.1.2/synkit/CRN/DAG/syncrn.py +919 -0
  5. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Hypergraph/conversion.py +6 -2
  6. synkit-1.1.2/synkit/CRN/Path/reachability.py +683 -0
  7. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Path/realizability.py +0 -1
  8. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Petri/persistence.py +0 -3
  9. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Props/injectivity.py +1 -2
  10. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Props/stoich.py +0 -1
  11. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Topo/automorphism.py +1 -3
  12. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Topo/canon.py +4 -2
  13. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Topo/wl_canon.py +152 -66
  14. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/reaction.py +0 -1
  15. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Molecule/standardize.py +1 -0
  16. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/neutralize.py +30 -18
  17. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Canon/canon_algs.py +0 -1
  18. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Hyrogen/_misc.py +78 -1
  19. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Hyrogen/hcomplete.py +0 -1
  20. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Hyrogen/hextend.py +0 -1
  21. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/dedup_matches.py +0 -1
  22. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/graph_morphism.py +0 -1
  23. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/wl_sel.py +0 -1
  24. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/chem_converter.py +0 -1
  25. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Apply/reactor_rule.py +0 -1
  26. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Apply/retro_reactor.py +0 -1
  27. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Compose/compose_rule.py +0 -1
  28. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/syn_rule.py +18 -6
  29. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/mod_reactor.py +0 -1
  30. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/syn_reactor.py +6 -5
  31. synkit-1.1.2/synkit/__init__.py +3 -0
  32. synkit-1.1.2/synkit/version.py +7 -0
  33. synkit-1.1.1/synkit/CRN/DAG/dag.py +0 -671
  34. synkit-1.1.1/synkit/CRN/DAG/dcrn.py +0 -137
  35. synkit-1.1.1/synkit/CRN/DAG/sf.py +0 -321
  36. synkit-1.1.1/synkit/CRN/DAG/target_dag.py +0 -504
  37. synkit-1.1.1/synkit/CRN/Hypergraph/dag.py +0 -398
  38. synkit-1.1.1/synkit/__init__.py +0 -0
  39. {synkit-1.1.1 → synkit-1.1.2}/LICENSE +0 -0
  40. {synkit-1.1.1 → synkit-1.1.2}/README.md +0 -0
  41. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/DAG/__init__.py +0 -0
  42. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/DAG/crn.py +0 -0
  43. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/DAG/mod_crn.py +0 -0
  44. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Hypergraph/__init__.py +0 -0
  45. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Hypergraph/backend.py +0 -0
  46. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Hypergraph/hyperedge.py +0 -0
  47. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Hypergraph/hypergraph.py +0 -0
  48. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Hypergraph/rxn.py +0 -0
  49. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Path/__init__.py +0 -0
  50. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Petri/__init__.py +0 -0
  51. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Petri/analyzer.py +0 -0
  52. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Petri/net.py +0 -0
  53. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Petri/semiflows.py +0 -0
  54. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Petri/structure.py +0 -0
  55. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Props/__init__.py +0 -0
  56. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Props/deficiency.py +1 -1
  57. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Props/thermo.py +0 -0
  58. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Props/utils.py +0 -0
  59. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Stochastic/__init__.py +0 -0
  60. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/Topo/__init__.py +0 -0
  61. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/__init__.py +0 -0
  62. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/__init__.py +0 -0
  63. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/configs/__init__.py +0 -0
  64. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/configs/loader.py +0 -0
  65. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/configs/models.py +0 -0
  66. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/constants.py +0 -0
  67. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/crn_formula.py +0 -0
  68. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/enumerator.py +0 -0
  69. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/exceptions.py +0 -0
  70. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/explorer.py +0 -0
  71. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/helpers.py +0 -0
  72. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/motif.py +0 -0
  73. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/network.py +0 -0
  74. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/pathway.py +0 -0
  75. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/properties.py +0 -0
  76. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/utils.py +0 -0
  77. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/dev_crn/viz.py +0 -0
  78. {synkit-1.1.1 → synkit-1.1.2}/synkit/CRN/viz/crn_vis.py +0 -0
  79. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Cluster/__init__.py +0 -0
  80. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Cluster/butina.py +0 -0
  81. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Fingerprint/__init__.py +0 -0
  82. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Fingerprint/fp_calculator.py +0 -0
  83. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Fingerprint/smiles_featurizer.py +0 -0
  84. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Fingerprint/transformation_fp.py +0 -0
  85. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Molecule/__init__.py +0 -0
  86. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Molecule/atom_features.py +0 -0
  87. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Molecule/descriptors.py +0 -0
  88. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Molecule/formula.py +0 -0
  89. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Molecule/graph_annotator.py +0 -0
  90. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Molecule/valence.py +0 -0
  91. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/Mapper/__init__.py +0 -0
  92. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/Mapper/wl_mapper.py +0 -0
  93. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/__init__.py +0 -0
  94. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/aam_validator.py +0 -0
  95. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/balance_check.py +0 -0
  96. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/canon_rsmi.py +0 -0
  97. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/cleaning.py +0 -0
  98. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/deionize.py +0 -0
  99. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/fix_aam.py +0 -0
  100. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/radical_wildcard.py +0 -0
  101. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/standardize.py +0 -0
  102. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/Reaction/tautomerize.py +0 -0
  103. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/__init__.py +0 -0
  104. {synkit-1.1.1 → synkit-1.1.2}/synkit/Chem/utils.py +0 -0
  105. {synkit-1.1.1 → synkit-1.1.2}/synkit/Data/__init__.py +0 -0
  106. {synkit-1.1.1 → synkit-1.1.2}/synkit/Data/gen_partial_aam.py +0 -0
  107. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Canon/__init__.py +0 -0
  108. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Canon/canon_graph.py +0 -0
  109. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Canon/nauty.py +0 -0
  110. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Context/__init__.py +0 -0
  111. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Context/hier_context.py +0 -0
  112. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Context/radius_expand.py +0 -0
  113. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/Descriptors/topology.py +0 -0
  114. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/Fingerprint/__init__.py +0 -0
  115. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/Fingerprint/wl_rxn_fps.py +0 -0
  116. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/__init__.py +0 -0
  117. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/graph_descriptors.py +0 -0
  118. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/graph_fps.py +0 -0
  119. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/graph_signature.py +0 -0
  120. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/hash_fps.py +0 -0
  121. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/morgan_fps.py +0 -0
  122. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/path_fps.py +0 -0
  123. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Feature/wl_hash.py +0 -0
  124. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Hyrogen/__init__.py +0 -0
  125. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/ITS/__init__.py +0 -0
  126. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/ITS/its_builder.py +0 -0
  127. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/ITS/its_construction.py +0 -0
  128. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/ITS/its_decompose.py +0 -0
  129. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/ITS/its_destruction.py +0 -0
  130. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/ITS/its_expand.py +0 -0
  131. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/ITS/its_relabel.py +0 -0
  132. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/ITS/normalize_aam.py +0 -0
  133. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/ITS/partial_its.py +0 -0
  134. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/MTG/__init__.py +0 -0
  135. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/MTG/group_comp.py +0 -0
  136. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/MTG/groupoid.py +0 -0
  137. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/MTG/mcs_matcher.py +0 -0
  138. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/MTG/mtg.py +0 -0
  139. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/MTG/mtg_explore.py +0 -0
  140. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/MTG/utils.py +0 -0
  141. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/__init__.py +0 -0
  142. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/approx_mcs.py +0 -0
  143. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/auto_est.py +0 -0
  144. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/automorphism.py +0 -0
  145. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/batch_cluster.py +0 -0
  146. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/graph_cluster.py +0 -0
  147. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/graph_matcher.py +0 -0
  148. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/mcs_matcher.py +0 -0
  149. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/multi_turbo_iso.py +0 -0
  150. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/orbit.py +0 -0
  151. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/partial_matcher.py +0 -0
  152. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/sing.py +0 -0
  153. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/subgraph_matcher.py +0 -0
  154. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Matcher/turbo_iso.py +0 -0
  155. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Wildcard/__init__.py +0 -0
  156. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Wildcard/fuse_graph.py +0 -0
  157. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Wildcard/graph_wc.py +0 -0
  158. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Wildcard/its_merge.py +0 -0
  159. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Wildcard/radwc.py +0 -0
  160. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Wildcard/wc_matcher.py +0 -0
  161. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/Wildcard/wildcard.py +0 -0
  162. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/__init__.py +0 -0
  163. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/canon_graph.py +0 -0
  164. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/syn_graph.py +0 -0
  165. {synkit-1.1.1 → synkit-1.1.2}/synkit/Graph/utils.py +0 -0
  166. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/__init__.py +0 -0
  167. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/combinatorial/__init__.py +0 -0
  168. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/combinatorial/gml_to_graph.py +0 -0
  169. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/combinatorial/graph_to_gml.py +0 -0
  170. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/combinatorial/graph_to_smarts.py +0 -0
  171. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/combinatorial/smarts_expander.py +0 -0
  172. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/combinatorial/smarts_generalizer.py +0 -0
  173. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/combinatorial/smarts_to_graph.py +0 -0
  174. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/data_io.py +0 -0
  175. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/data_process.py +0 -0
  176. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/debug.py +0 -0
  177. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/dg_to_gml.py +0 -0
  178. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/gml_to_nx.py +0 -0
  179. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/graph_to_mol.py +0 -0
  180. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/mol_to_graph.py +0 -0
  181. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/nx_to_gml.py +0 -0
  182. {synkit-1.1.1 → synkit-1.1.2}/synkit/IO/smiles_to_id.py +0 -0
  183. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Apply/__init__.py +0 -0
  184. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Apply/rule_matcher.py +0 -0
  185. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Apply/rule_rbl.py +0 -0
  186. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Compose/__init__.py +0 -0
  187. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Compose/rule_compose.py +0 -0
  188. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Compose/rule_mapping.py +0 -0
  189. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Compose/seq_comp.py +0 -0
  190. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Compose/valence_constrain.py +0 -0
  191. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Modify/__init__.py +0 -0
  192. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Modify/implict_rule.py +0 -0
  193. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Modify/longest_path.py +0 -0
  194. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Modify/molecule_rule.py +0 -0
  195. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Modify/prune_templates.py +0 -0
  196. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Modify/rule_utils.py +0 -0
  197. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/Modify/strip_rule.py +0 -0
  198. {synkit-1.1.1 → synkit-1.1.2}/synkit/Rule/__init__.py +0 -0
  199. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/MSR/__init__.py +0 -0
  200. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/MSR/multi_steps.py +0 -0
  201. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/MSR/path_finder.py +0 -0
  202. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Metrics/__init__.py +0 -0
  203. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Metrics/_base.py +0 -0
  204. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Metrics/_plot.py +0 -0
  205. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Metrics/_ranking.py +0 -0
  206. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/__init__.py +0 -0
  207. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/batch_reactor.py +0 -0
  208. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/benchmark.py +0 -0
  209. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/imba_engine.py +0 -0
  210. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/mod_aam.py +0 -0
  211. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/partial_engine.py +0 -0
  212. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/post_syn.py +0 -0
  213. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/rbl_engine.py +0 -0
  214. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/rule_filter.py +0 -0
  215. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/single_predictor.py +0 -0
  216. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/Reactor/strategy.py +0 -0
  217. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/__init__.py +0 -0
  218. {synkit-1.1.1 → synkit-1.1.2}/synkit/Synthesis/reactor_utils.py +0 -0
  219. {synkit-1.1.1 → synkit-1.1.2}/synkit/Utils/__init__.py +0 -0
  220. {synkit-1.1.1 → synkit-1.1.2}/synkit/Utils/utils.py +0 -0
  221. {synkit-1.1.1 → synkit-1.1.2}/synkit/Vis/__init__.py +0 -0
  222. {synkit-1.1.1 → synkit-1.1.2}/synkit/Vis/chemical_space.py +0 -0
  223. {synkit-1.1.1 → synkit-1.1.2}/synkit/Vis/crn_vis.py +0 -0
  224. {synkit-1.1.1 → synkit-1.1.2}/synkit/Vis/embedding.py +0 -0
  225. {synkit-1.1.1 → synkit-1.1.2}/synkit/Vis/graph_visualizer.py +0 -0
  226. {synkit-1.1.1 → synkit-1.1.2}/synkit/Vis/pdf_writer.py +0 -0
  227. {synkit-1.1.1 → synkit-1.1.2}/synkit/Vis/rule_vis.py +0 -0
  228. {synkit-1.1.1 → synkit-1.1.2}/synkit/Vis/rxn_vis.py +0 -0
  229. {synkit-1.1.1 → synkit-1.1.2}/synkit/examples.py +0 -0
@@ -23,4 +23,5 @@ Data/Fragment/*
23
23
  test_partial.py
24
24
  Data/Benchmark/synthesis/*
25
25
  Data/USPTO/*
26
- crn/*
26
+ crn/*
27
+ test_run.py
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: synkit
3
- Version: 1.1.1
3
+ Version: 1.1.2
4
4
  Summary: Utility for reaction modeling using graph grammar
5
5
  Project-URL: homepage, https://github.com/TieuLongPhan/SynKit
6
6
  Project-URL: source, https://github.com/TieuLongPhan/SynKit
@@ -24,7 +24,13 @@ Provides-Extra: all
24
24
  Requires-Dist: numpy>=2.2.0; extra == 'all'
25
25
  Requires-Dist: torch>=2.2.0; extra == 'all'
26
26
  Provides-Extra: docs
27
+ Requires-Dist: graphviz; extra == 'docs'
28
+ Requires-Dist: myst-parser; extra == 'docs'
29
+ Requires-Dist: pydata-sphinx-theme; extra == 'docs'
30
+ Requires-Dist: sphinx-copybutton; extra == 'docs'
31
+ Requires-Dist: sphinx-design; extra == 'docs'
27
32
  Requires-Dist: sphinx-rtd-theme; extra == 'docs'
33
+ Requires-Dist: sphinx-togglebutton; extra == 'docs'
28
34
  Requires-Dist: sphinx>=6.0; extra == 'docs'
29
35
  Requires-Dist: sphinxcontrib-bibtex; extra == 'docs'
30
36
  Description-Content-Type: text/markdown
@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
4
4
 
5
5
  [project]
6
6
  name = "synkit"
7
- version = "1.1.1"
7
+ version = "1.1.2"
8
8
  description = "Utility for reaction modeling using graph grammar"
9
9
  readme = "README.md"
10
10
  long-description = { file = "CHANGELOG.md" }
@@ -33,11 +33,29 @@ dependencies = [
33
33
  [project.optional-dependencies]
34
34
  all = ["numpy>=2.2.0", "torch>=2.2.0"]
35
35
  docs = [
36
+ # Core Sphinx
36
37
  "sphinx>=6.0",
38
+
39
+ # Theme (primary) + fallback
40
+ "pydata-sphinx-theme",
37
41
  "sphinx-rtd-theme",
42
+
43
+ # Your enabled extensions
38
44
  "sphinxcontrib-bibtex",
45
+ "sphinx-design",
46
+ "sphinx-copybutton",
47
+ "sphinx-togglebutton",
48
+
49
+ # Graphviz extension uses the `graphviz` Python package
50
+ # (still requires the system `dot` binary to render diagrams)
51
+ "graphviz",
52
+
53
+ # Nice-to-have for markdown in docs if you ever add .md pages
54
+ # (safe even if unused)
55
+ "myst-parser",
39
56
  ]
40
57
 
58
+
41
59
  [project.urls]
42
60
  homepage = "https://github.com/TieuLongPhan/SynKit"
43
61
  source = "https://github.com/TieuLongPhan/SynKit"