synkit 0.0.12__tar.gz → 0.0.13__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 (267) hide show
  1. {synkit-0.0.12 → synkit-0.0.13}/PKG-INFO +1 -1
  2. {synkit-0.0.12 → synkit-0.0.13}/pyproject.toml +1 -1
  3. {synkit-0.0.12 → synkit-0.0.13}/recipe/meta.yaml +1 -1
  4. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Hyrogen/hcomplete.py +1 -0
  5. {synkit-0.0.12 → synkit-0.0.13}/.github/dependabot.yml +0 -0
  6. {synkit-0.0.12 → synkit-0.0.13}/.github/workflows/build-doc.yml +0 -0
  7. {synkit-0.0.12 → synkit-0.0.13}/.github/workflows/conda-forge-publish.yml +0 -0
  8. {synkit-0.0.12 → synkit-0.0.13}/.github/workflows/docker-publish.yml +0 -0
  9. {synkit-0.0.12 → synkit-0.0.13}/.github/workflows/publish-package.yml +0 -0
  10. {synkit-0.0.12 → synkit-0.0.13}/.github/workflows/test-and-lint.yml +0 -0
  11. {synkit-0.0.12 → synkit-0.0.13}/.github/workflows/verify-pypi-install.yml +0 -0
  12. {synkit-0.0.12 → synkit-0.0.13}/.gitignore +0 -0
  13. {synkit-0.0.12 → synkit-0.0.13}/.readthedocs.yml +0 -0
  14. {synkit-0.0.12 → synkit-0.0.13}/Data/Figure/synkit.png +0 -0
  15. {synkit-0.0.12 → synkit-0.0.13}/Data/Testcase/Compose/ComposeRule/data.txt +0 -0
  16. {synkit-0.0.12 → synkit-0.0.13}/Data/Testcase/Compose/SingleRule/R0/0.gml +0 -0
  17. {synkit-0.0.12 → synkit-0.0.13}/Data/Testcase/Compose/SingleRule/R0/1.gml +0 -0
  18. {synkit-0.0.12 → synkit-0.0.13}/Data/Testcase/Compose/SingleRule/R0/2.gml +0 -0
  19. {synkit-0.0.12 → synkit-0.0.13}/Dockerfile +0 -0
  20. {synkit-0.0.12 → synkit-0.0.13}/LICENSE +0 -0
  21. {synkit-0.0.12 → synkit-0.0.13}/README.md +0 -0
  22. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Fingerprint/__init__.py +0 -0
  23. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Fingerprint/test_fp_calculator.py +0 -0
  24. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Fingerprint/test_smiles_featurizer.py +0 -0
  25. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Fingerprint/test_transformation_fp.py +0 -0
  26. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Molecule/__init__.py +0 -0
  27. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Molecule/test_standardize.py +0 -0
  28. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/__init__.py +0 -0
  29. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_aam_validator.py +0 -0
  30. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_balance_checker.py +0 -0
  31. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_canon_rsmi.py +0 -0
  32. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_cleanning.py +0 -0
  33. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_deionize.py +0 -0
  34. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_fix_aam.py +0 -0
  35. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_neutralize.py +0 -0
  36. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_radical_wildcard.py +0 -0
  37. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_standardize.py +0 -0
  38. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/Reaction/test_tautomerize.py +0 -0
  39. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/__init__.py +0 -0
  40. {synkit-0.0.12 → synkit-0.0.13}/Test/Chem/test_utils.py +0 -0
  41. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Context/__init__.py +0 -0
  42. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Context/test_hier_context.py +0 -0
  43. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Context/test_radius_expand.py +0 -0
  44. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Feature/__init__.py +0 -0
  45. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Feature/test_graph_descriptors.py +0 -0
  46. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Feature/test_graph_fps.py +0 -0
  47. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Feature/test_graph_signature.py +0 -0
  48. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Feature/test_hash_fps.py +0 -0
  49. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Feature/test_morgan_fps.py +0 -0
  50. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Feature/test_path_fps.py +0 -0
  51. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Hydrogen/__init__.py +0 -0
  52. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Hydrogen/test_graph_hydrogen.py +0 -0
  53. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Hydrogen/test_hcomplete.py +0 -0
  54. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Hydrogen/test_misc.py +0 -0
  55. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/ITS/__init__.py +0 -0
  56. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/ITS/test_its_construction.py +0 -0
  57. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/ITS/test_its_expand.py +0 -0
  58. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/ITS/test_its_relabel.py +0 -0
  59. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/ITS/test_normalize_aam.py +0 -0
  60. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/MTG/__init__.py +0 -0
  61. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/MTG/test_group_comp.py +0 -0
  62. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/MTG/test_groupoid.py +0 -0
  63. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/MTG/test_mtg.py +0 -0
  64. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Matcher/__init__.py +0 -0
  65. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Matcher/test_batch_cluster.py +0 -0
  66. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Matcher/test_graph_cluster.py +0 -0
  67. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Matcher/test_graph_matcher.py +0 -0
  68. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Matcher/test_graph_morphism.py +0 -0
  69. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/Matcher/test_subgraph_matcher.py +0 -0
  70. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/__init__.py +0 -0
  71. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/test_canon_graph.py +0 -0
  72. {synkit-0.0.12 → synkit-0.0.13}/Test/Graph/test_syn_graph.py +0 -0
  73. {synkit-0.0.12 → synkit-0.0.13}/Test/IO/__init__.py +0 -0
  74. {synkit-0.0.12 → synkit-0.0.13}/Test/IO/test_chemical_converter.py +0 -0
  75. {synkit-0.0.12 → synkit-0.0.13}/Test/IO/test_dg_to_gml.py +0 -0
  76. {synkit-0.0.12 → synkit-0.0.13}/Test/IO/test_gml_to_nx.py +0 -0
  77. {synkit-0.0.12 → synkit-0.0.13}/Test/IO/test_graph_to_mol.py +0 -0
  78. {synkit-0.0.12 → synkit-0.0.13}/Test/IO/test_mol_to_graph.py +0 -0
  79. {synkit-0.0.12 → synkit-0.0.13}/Test/IO/test_nx_to_gml.py +0 -0
  80. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Apply/__init__.py +0 -0
  81. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Apply/test_reactor_rule.py +0 -0
  82. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Apply/test_retro_reactor.py +0 -0
  83. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Apply/test_rule_matcher.py +0 -0
  84. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Apply/test_rule_rbl.py +0 -0
  85. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Compose/__init__.py +0 -0
  86. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Compose/test_rule_compose.py +0 -0
  87. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Compose/test_valance_constrain.py +0 -0
  88. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Modify/__init__.py +0 -0
  89. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Modify/test_molecule_rule.py +0 -0
  90. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/Modify/test_rule_utils.py +0 -0
  91. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/__init__.py +0 -0
  92. {synkit-0.0.12 → synkit-0.0.13}/Test/Rule/test_syn_rule.py +0 -0
  93. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/CRN/__init__.py +0 -0
  94. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/CRN/test_crn.py +0 -0
  95. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/CRN/test_mod_crn.py +0 -0
  96. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/MSR/__init__.py +0 -0
  97. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/MSR/test_multi_steps.py +0 -0
  98. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/MSR/test_path_finder.py +0 -0
  99. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/Reactor/__init__.py +0 -0
  100. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/Reactor/test_core_engine.py +0 -0
  101. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/Reactor/test_mod_aam.py +0 -0
  102. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/Reactor/test_mod_reactor.py +0 -0
  103. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/Reactor/test_partial_engine.py +0 -0
  104. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/Reactor/test_rbl_reactor.py +0 -0
  105. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/Reactor/test_strategy.py +0 -0
  106. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/__init__.py +0 -0
  107. {synkit-0.0.12 → synkit-0.0.13}/Test/Synthesis/test_reactor_utils.py +0 -0
  108. {synkit-0.0.12 → synkit-0.0.13}/Test/Vis/__init__.py +0 -0
  109. {synkit-0.0.12 → synkit-0.0.13}/Test/Vis/test_embedding.py +0 -0
  110. {synkit-0.0.12 → synkit-0.0.13}/Test/__init__.py +0 -0
  111. {synkit-0.0.12 → synkit-0.0.13}/build-doc.sh +0 -0
  112. {synkit-0.0.12 → synkit-0.0.13}/doc/api.rst +0 -0
  113. {synkit-0.0.12 → synkit-0.0.13}/doc/changelog.rst +0 -0
  114. {synkit-0.0.12 → synkit-0.0.13}/doc/chem.rst +0 -0
  115. {synkit-0.0.12 → synkit-0.0.13}/doc/conf.py +0 -0
  116. {synkit-0.0.12 → synkit-0.0.13}/doc/figures/aldol.png +0 -0
  117. {synkit-0.0.12 → synkit-0.0.13}/doc/figures/aldol_its.png +0 -0
  118. {synkit-0.0.12 → synkit-0.0.13}/doc/figures/context.png +0 -0
  119. {synkit-0.0.12 → synkit-0.0.13}/doc/figures/mtg.png +0 -0
  120. {synkit-0.0.12 → synkit-0.0.13}/doc/getting_started.rst +0 -0
  121. {synkit-0.0.12 → synkit-0.0.13}/doc/graph.rst +0 -0
  122. {synkit-0.0.12 → synkit-0.0.13}/doc/index.rst +0 -0
  123. {synkit-0.0.12 → synkit-0.0.13}/doc/io.rst +0 -0
  124. {synkit-0.0.12 → synkit-0.0.13}/doc/reference.rst +0 -0
  125. {synkit-0.0.12 → synkit-0.0.13}/doc/refs.bib +0 -0
  126. {synkit-0.0.12 → synkit-0.0.13}/doc/requirements.txt +0 -0
  127. {synkit-0.0.12 → synkit-0.0.13}/doc/rule.rst +0 -0
  128. {synkit-0.0.12 → synkit-0.0.13}/doc/synthesis.rst +0 -0
  129. {synkit-0.0.12 → synkit-0.0.13}/environment.yml +0 -0
  130. {synkit-0.0.12 → synkit-0.0.13}/lint.sh +0 -0
  131. {synkit-0.0.12 → synkit-0.0.13}/pytest.sh +0 -0
  132. {synkit-0.0.12 → synkit-0.0.13}/requirements.txt +0 -0
  133. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Cluster/__init__.py +0 -0
  134. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Cluster/butina.py +0 -0
  135. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Fingerprint/__init__.py +0 -0
  136. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Fingerprint/fp_calculator.py +0 -0
  137. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Fingerprint/smiles_featurizer.py +0 -0
  138. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Fingerprint/transformation_fp.py +0 -0
  139. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Molecule/__init__.py +0 -0
  140. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Molecule/standardize.py +0 -0
  141. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/__init__.py +0 -0
  142. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/aam_validator.py +0 -0
  143. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/balance_check.py +0 -0
  144. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/canon_rsmi.py +0 -0
  145. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/cleaning.py +0 -0
  146. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/deionize.py +0 -0
  147. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/fix_aam.py +0 -0
  148. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/neutralize.py +0 -0
  149. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/radical_wildcard.py +0 -0
  150. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/standardize.py +0 -0
  151. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/Reaction/tautomerize.py +0 -0
  152. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/__init__.py +0 -0
  153. {synkit-0.0.12 → synkit-0.0.13}/synkit/Chem/utils.py +0 -0
  154. {synkit-0.0.12 → synkit-0.0.13}/synkit/Data/__init__.py +0 -0
  155. {synkit-0.0.12 → synkit-0.0.13}/synkit/Data/gen_partial_aam.py +0 -0
  156. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Canon/__init__.py +0 -0
  157. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Canon/canon_algs.py +0 -0
  158. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Canon/canon_graph.py +0 -0
  159. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Canon/nauty.py +0 -0
  160. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Context/__init__.py +0 -0
  161. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Context/hier_context.py +0 -0
  162. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Context/radius_expand.py +0 -0
  163. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Feature/__init__.py +0 -0
  164. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Feature/graph_descriptors.py +0 -0
  165. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Feature/graph_fps.py +0 -0
  166. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Feature/graph_signature.py +0 -0
  167. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Feature/hash_fps.py +0 -0
  168. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Feature/morgan_fps.py +0 -0
  169. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Feature/path_fps.py +0 -0
  170. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Feature/wl_hash.py +0 -0
  171. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Hyrogen/__init__.py +0 -0
  172. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Hyrogen/_misc.py +0 -0
  173. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Hyrogen/hextend.py +0 -0
  174. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/ITS/__init__.py +0 -0
  175. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/ITS/its_builder.py +0 -0
  176. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/ITS/its_construction.py +0 -0
  177. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/ITS/its_decompose.py +0 -0
  178. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/ITS/its_expand.py +0 -0
  179. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/ITS/its_relabel.py +0 -0
  180. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/ITS/normalize_aam.py +0 -0
  181. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/ITS/partial_its.py +0 -0
  182. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/MTG/__init__.py +0 -0
  183. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/MTG/group_comp.py +0 -0
  184. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/MTG/groupoid.py +0 -0
  185. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/MTG/mcs_matcher.py +0 -0
  186. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/MTG/mtg.py +0 -0
  187. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/__init__.py +0 -0
  188. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/batch_cluster.py +0 -0
  189. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/graph_cluster.py +0 -0
  190. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/graph_matcher.py +0 -0
  191. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/graph_morphism.py +0 -0
  192. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/mcs_matcher.py +0 -0
  193. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/multi_turbo_iso.py +0 -0
  194. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/partial_matcher.py +0 -0
  195. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/sing.py +0 -0
  196. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/subgraph_matcher.py +0 -0
  197. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Matcher/turbo_iso.py +0 -0
  198. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Wildcard/__init__.py +0 -0
  199. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/Wildcard/fuse_graph.py +0 -0
  200. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/__init__.py +0 -0
  201. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/canon_graph.py +0 -0
  202. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/syn_graph.py +0 -0
  203. {synkit-0.0.12 → synkit-0.0.13}/synkit/Graph/utils.py +0 -0
  204. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/__init__.py +0 -0
  205. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/chem_converter.py +0 -0
  206. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/data_io.py +0 -0
  207. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/data_process.py +0 -0
  208. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/debug.py +0 -0
  209. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/dg_to_gml.py +0 -0
  210. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/gml_to_nx.py +0 -0
  211. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/graph_to_mol.py +0 -0
  212. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/mol_to_graph.py +0 -0
  213. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/nx_to_gml.py +0 -0
  214. {synkit-0.0.12 → synkit-0.0.13}/synkit/IO/smiles_to_id.py +0 -0
  215. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Apply/__init__.py +0 -0
  216. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Apply/reactor_rule.py +0 -0
  217. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Apply/retro_reactor.py +0 -0
  218. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Apply/rule_matcher.py +0 -0
  219. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Apply/rule_rbl.py +0 -0
  220. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Compose/__init__.py +0 -0
  221. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Compose/compose_rule.py +0 -0
  222. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Compose/rule_compose.py +0 -0
  223. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Compose/rule_mapping.py +0 -0
  224. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Compose/seq_comp.py +0 -0
  225. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Compose/valence_constrain.py +0 -0
  226. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Modify/__init__.py +0 -0
  227. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Modify/implict_rule.py +0 -0
  228. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Modify/longest_path.py +0 -0
  229. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Modify/molecule_rule.py +0 -0
  230. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Modify/prune_templates.py +0 -0
  231. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Modify/rule_utils.py +0 -0
  232. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/Modify/strip_rule.py +0 -0
  233. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/__init__.py +0 -0
  234. {synkit-0.0.12 → synkit-0.0.13}/synkit/Rule/syn_rule.py +0 -0
  235. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/CRN/__init__.py +0 -0
  236. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/CRN/crn.py +0 -0
  237. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/CRN/dcrn.py +0 -0
  238. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/CRN/mod_crn.py +0 -0
  239. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/MSR/__init__.py +0 -0
  240. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/MSR/multi_steps.py +0 -0
  241. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/MSR/path_finder.py +0 -0
  242. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Metrics/__init__.py +0 -0
  243. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Metrics/_base.py +0 -0
  244. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Metrics/_plot.py +0 -0
  245. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Metrics/_ranking.py +0 -0
  246. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/__init__.py +0 -0
  247. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/batch_reactor.py +0 -0
  248. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/mod_aam.py +0 -0
  249. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/mod_reactor.py +0 -0
  250. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/partial_engine.py +0 -0
  251. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/rbl_engine.py +0 -0
  252. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/rule_filter.py +0 -0
  253. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/single_predictor.py +0 -0
  254. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/strategy.py +0 -0
  255. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/Reactor/syn_reactor.py +0 -0
  256. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/__init__.py +0 -0
  257. {synkit-0.0.12 → synkit-0.0.13}/synkit/Synthesis/reactor_utils.py +0 -0
  258. {synkit-0.0.12 → synkit-0.0.13}/synkit/Utils/__init__.py +0 -0
  259. {synkit-0.0.12 → synkit-0.0.13}/synkit/Utils/utils.py +0 -0
  260. {synkit-0.0.12 → synkit-0.0.13}/synkit/Vis/__init__.py +0 -0
  261. {synkit-0.0.12 → synkit-0.0.13}/synkit/Vis/chemical_space.py +0 -0
  262. {synkit-0.0.12 → synkit-0.0.13}/synkit/Vis/embedding.py +0 -0
  263. {synkit-0.0.12 → synkit-0.0.13}/synkit/Vis/graph_visualizer.py +0 -0
  264. {synkit-0.0.12 → synkit-0.0.13}/synkit/Vis/pdf_writer.py +0 -0
  265. {synkit-0.0.12 → synkit-0.0.13}/synkit/Vis/rule_vis.py +0 -0
  266. {synkit-0.0.12 → synkit-0.0.13}/synkit/Vis/rxn_vis.py +0 -0
  267. {synkit-0.0.12 → synkit-0.0.13}/synkit/__init__.py +0 -0
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: synkit
3
- Version: 0.0.12
3
+ Version: 0.0.13
4
4
  Summary: Utility for reaction modeling using graph grammar
5
5
  Project-URL: homepage, https://github.com/TieuLongPhan/SynKit
6
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  Project-URL: source, https://github.com/TieuLongPhan/SynKit
@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
4
4
 
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  [project]
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  name = "synkit"
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- version = "0.0.12"
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+ version = "0.0.13"
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8
  license = { text = "MIT" }
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  license-files = ["LICENSE"]
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  authors = [
@@ -1,6 +1,6 @@
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  package:
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  name: synkit
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- version: 0.0.12
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+ version: 0.0.13
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4
 
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  source:
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  path: ..
@@ -350,4 +350,5 @@ class HComplete:
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  # conjugated=False,
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  # in_ring=False,
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  )
353
+ new_graph.nodes[node_id]["hcount"] -= 1
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354
  return new_graph
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