rowan-python 3.1.12__tar.gz → 3.1.13__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 (256) hide show
  1. {rowan_python-3.1.12 → rowan_python-3.1.13}/.claude-plugin/marketplace.json +1 -2
  2. {rowan_python-3.1.12 → rowan_python-3.1.13}/.github/workflows/python-publish.yml +1 -1
  3. {rowan_python-3.1.12 → rowan_python-3.1.13}/PKG-INFO +2 -2
  4. {rowan_python-3.1.12 → rowan_python-3.1.13}/pixi.lock +302 -302
  5. {rowan_python-3.1.12 → rowan_python-3.1.13}/pyproject.toml +1 -1
  6. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/utils.py +80 -14
  7. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/base.py +13 -16
  8. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/bde.py +12 -1
  9. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/msa.py +7 -9
  10. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/pose_analysis_md.py +7 -12
  11. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/protein_md.py +7 -12
  12. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/relative_binding_free_energy_perturbation.py +7 -12
  13. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/tautomer_search.py +8 -7
  14. rowan_python-3.1.13/skills/computational-chemistry-and-biology/.claude-plugin/plugin.json +21 -0
  15. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/SKILL.md +8 -1
  16. rowan_python-3.1.13/skills/computational-chemistry-and-biology/reference/mcp_execution.md +24 -0
  17. rowan_python-3.1.13/tests/test_plugin.py +30 -0
  18. rowan_python-3.1.13/tests/test_utils.py +121 -0
  19. rowan_python-3.1.12/skills/computational-chemistry-and-biology/reference/mcp_execution.md +0 -15
  20. rowan_python-3.1.12/tests/test_utils.py +0 -54
  21. {rowan_python-3.1.12 → rowan_python-3.1.13}/.agents/plugins/marketplace.json +0 -0
  22. {rowan_python-3.1.12 → rowan_python-3.1.13}/.codex-plugin/plugin.json +0 -0
  23. {rowan_python-3.1.12 → rowan_python-3.1.13}/.envrc +0 -0
  24. {rowan_python-3.1.12 → rowan_python-3.1.13}/.github/workflows/build-and-deploy-docs.yml +0 -0
  25. {rowan_python-3.1.12 → rowan_python-3.1.13}/.github/workflows/publish-skill.yml +0 -0
  26. {rowan_python-3.1.12 → rowan_python-3.1.13}/.github/workflows/test.yml +0 -0
  27. {rowan_python-3.1.12 → rowan_python-3.1.13}/.gitignore +0 -0
  28. {rowan_python-3.1.12 → rowan_python-3.1.13}/.pre-commit-config.yaml +0 -0
  29. {rowan_python-3.1.12 → rowan_python-3.1.13}/AGENTS.md +0 -0
  30. {rowan_python-3.1.12 → rowan_python-3.1.13}/CLAUDE.md +0 -0
  31. {rowan_python-3.1.12 → rowan_python-3.1.13}/GEMINI.md +0 -0
  32. {rowan_python-3.1.12 → rowan_python-3.1.13}/LICENSE +0 -0
  33. {rowan_python-3.1.12 → rowan_python-3.1.13}/README.md +0 -0
  34. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/api/api-keys.md +0 -0
  35. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/api/calculation.md +0 -0
  36. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/api/folder.md +0 -0
  37. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/api/molecule.md +0 -0
  38. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/api/project.md +0 -0
  39. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/api/protein.md +0 -0
  40. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/api/user.md +0 -0
  41. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/api/webhooks.md +0 -0
  42. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/api/workflow.md +0 -0
  43. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/images/RowanLogoLarge.png +0 -0
  44. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/images/RowanSquareLogo.png +0 -0
  45. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/images/favicon.svg +0 -0
  46. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/index.md +0 -0
  47. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/stylesheets/colors.css +0 -0
  48. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/admet.md +0 -0
  49. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/analogue-docking.md +0 -0
  50. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/basic-calculation.md +0 -0
  51. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/batch-docking.md +0 -0
  52. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/binding-affinity.md +0 -0
  53. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/bond-dissociation-energy.md +0 -0
  54. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/conformer-search-settings.md +0 -0
  55. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/conformer-search.md +0 -0
  56. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/covalent-inhibitor-scan.md +0 -0
  57. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/descriptors.md +0 -0
  58. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/docking.md +0 -0
  59. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/double-ended-ts-search.md +0 -0
  60. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/electronic-properties.md +0 -0
  61. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/fukui.md +0 -0
  62. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/hydrogen-bond-donor-acceptor-strength.md +0 -0
  63. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/interaction-energy-decomposition.md +0 -0
  64. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/ion-mobility.md +0 -0
  65. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/irc.md +0 -0
  66. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/logp.md +0 -0
  67. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/macropka.md +0 -0
  68. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/membrane-permeability.md +0 -0
  69. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/msa.md +0 -0
  70. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/multistage-optimization.md +0 -0
  71. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/nmr.md +0 -0
  72. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/pka.md +0 -0
  73. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/pocket-detection.md +0 -0
  74. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/pose-analysis-md.md +0 -0
  75. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/protein-binder-design.md +0 -0
  76. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/protein-cofolding.md +0 -0
  77. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/protein-md.md +0 -0
  78. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/protein-preparation.md +0 -0
  79. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/rbfe-graph.md +0 -0
  80. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/redox-potential.md +0 -0
  81. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/relative-binding-free-energy-perturbation.md +0 -0
  82. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/scan.md +0 -0
  83. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/settings.md +0 -0
  84. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/solubility.md +0 -0
  85. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/solvent-dependent-conformers.md +0 -0
  86. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/spin-states.md +0 -0
  87. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/strain.md +0 -0
  88. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/tautomer-search.md +0 -0
  89. {rowan_python-3.1.12 → rowan_python-3.1.13}/docs/workflows/types.md +0 -0
  90. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/PROTAC_solubility.py +0 -0
  91. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/admet.py +0 -0
  92. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/analogue_docking.py +0 -0
  93. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/aqueous_solubility.py +0 -0
  94. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/basic_calculation.py +0 -0
  95. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/basic_calculation_from_json.py +0 -0
  96. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/basic_calculation_with_constraint.py +0 -0
  97. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/basic_calculation_with_solvent.py +0 -0
  98. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/batch_docking.py +0 -0
  99. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/batch_solubility.py +0 -0
  100. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/bde.py +0 -0
  101. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/binding_affinity.py +0 -0
  102. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/boltz_paired_msa.py +0 -0
  103. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/boltz_single_msa.py +0 -0
  104. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/chai_paired_msa.py +0 -0
  105. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/chai_single_msa.py +0 -0
  106. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/cofolding_screen.py +0 -0
  107. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/colabfold_paired_msa.py +0 -0
  108. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/colabfold_single_msa.py +0 -0
  109. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/conformer_dependent_redox.py +0 -0
  110. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/conformers.py +0 -0
  111. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/conformers_screen.py +0 -0
  112. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/covalent_docking.py +0 -0
  113. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/covalent_inhibitor_scan.py +0 -0
  114. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/data/1iep_receptorH.pdb +0 -0
  115. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/data/Al_FCC.xyz +0 -0
  116. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/data/citalopram_1iep.xyz +0 -0
  117. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/data/ibuprofen_conformers.sdf +0 -0
  118. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/data/tyk2_ligands.sdf +0 -0
  119. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/data/tyk2_structure.pdb +0 -0
  120. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/data/workflow_example.json +0 -0
  121. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/dcd_download.py +0 -0
  122. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/descriptors.py +0 -0
  123. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/docking.py +0 -0
  124. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/docking_screen.py +0 -0
  125. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/double_ended_ts_search.py +0 -0
  126. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/electronic_properties.py +0 -0
  127. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/estimate_workflow.py +0 -0
  128. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/fukui_index.py +0 -0
  129. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/hydrogen_bond_basicity.py +0 -0
  130. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/interaction_energy_decomposition.py +0 -0
  131. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/ion_mobility.py +0 -0
  132. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/irc.py +0 -0
  133. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/logp.py +0 -0
  134. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/macropka.py +0 -0
  135. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/membrane_permeability.py +0 -0
  136. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/multistage_optimization.py +0 -0
  137. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/nmr.py +0 -0
  138. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/optimization.py +0 -0
  139. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/pdb_download.py +0 -0
  140. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/periodic_dft.py +0 -0
  141. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/phenol_pka.py +0 -0
  142. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/pka.py +0 -0
  143. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/pocket_detection.py +0 -0
  144. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/pose_analysis_md.py +0 -0
  145. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/project_scoped_api_key.py +0 -0
  146. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/protein_binder_design.py +0 -0
  147. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/protein_cofolding.py +0 -0
  148. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/protein_cofolding_with_constraints.py +0 -0
  149. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/protein_cofolding_with_templates.py +0 -0
  150. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/protein_md.py +0 -0
  151. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/protein_preparation.py +0 -0
  152. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/rbfe_graph.py +0 -0
  153. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/rbfe_resubmit.py +0 -0
  154. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/redox_potential.py +0 -0
  155. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/relative_binding_free_energy_perturbation.py +0 -0
  156. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/resubmit_with_perturbations.py +0 -0
  157. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/retrieve_workflow.py +0 -0
  158. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/scan.py +0 -0
  159. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/solvent_dependent_conformers.py +0 -0
  160. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/spin_states.py +0 -0
  161. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/strain.py +0 -0
  162. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/tautomer.py +0 -0
  163. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/template.py +0 -0
  164. {rowan_python-3.1.12 → rowan_python-3.1.13}/examples/webhook.py +0 -0
  165. {rowan_python-3.1.12 → rowan_python-3.1.13}/mkdocs.yml +0 -0
  166. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/__init__.py +0 -0
  167. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/api_keys.py +0 -0
  168. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/calculation.py +0 -0
  169. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/config.py +0 -0
  170. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/constants.py +0 -0
  171. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/folder.py +0 -0
  172. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/molecule.py +0 -0
  173. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/project.py +0 -0
  174. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/protein.py +0 -0
  175. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/py.typed +0 -0
  176. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/types.py +0 -0
  177. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/user.py +0 -0
  178. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/__init__.py +0 -0
  179. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/admet.py +0 -0
  180. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/analogue_docking.py +0 -0
  181. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/basic_calculation.py +0 -0
  182. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/batch_docking.py +0 -0
  183. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/binding_affinity.py +0 -0
  184. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/conformer_search.py +0 -0
  185. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/constants.py +0 -0
  186. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/covalent_inhibitor_scan.py +0 -0
  187. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/descriptors.py +0 -0
  188. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/docking.py +0 -0
  189. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/double_ended_ts_search.py +0 -0
  190. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/electronic_properties.py +0 -0
  191. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/fukui.py +0 -0
  192. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/hydrogen_bond_donor_acceptor_strength.py +0 -0
  193. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/interaction_energy_decomposition.py +0 -0
  194. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/ion_mobility.py +0 -0
  195. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/irc.py +0 -0
  196. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/logp.py +0 -0
  197. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/macropka.py +0 -0
  198. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/membrane_permeability.py +0 -0
  199. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/multistage_optimization.py +0 -0
  200. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/nmr.py +0 -0
  201. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/pka.py +0 -0
  202. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/pocket_detection.py +0 -0
  203. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/protein_binder_design.py +0 -0
  204. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/protein_cofolding.py +0 -0
  205. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/protein_preparation.py +0 -0
  206. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/rbfe_graph.py +0 -0
  207. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/redox_potential.py +0 -0
  208. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/scan.py +0 -0
  209. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/solubility.py +0 -0
  210. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/solvent_dependent_conformers.py +0 -0
  211. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/spin_states.py +0 -0
  212. {rowan_python-3.1.12 → rowan_python-3.1.13}/rowan/workflows/strain.py +0 -0
  213. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/admet.md +0 -0
  214. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/analogue_docking.md +0 -0
  215. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/basic_calculation.md +0 -0
  216. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/batch_docking.md +0 -0
  217. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/bde.md +0 -0
  218. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/binding_affinity.md +0 -0
  219. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/conformer_search.md +0 -0
  220. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/covalent_inhibitor_scan.md +0 -0
  221. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/descriptors.md +0 -0
  222. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/docking.md +0 -0
  223. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/double_ended_ts_search.md +0 -0
  224. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/electronic_properties.md +0 -0
  225. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/folders_and_projects.md +0 -0
  226. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/fukui.md +0 -0
  227. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/hydrogen_bond_donor_acceptor_strength.md +0 -0
  228. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/interaction_energy_decomposition.md +0 -0
  229. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/ion_mobility.md +0 -0
  230. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/irc.md +0 -0
  231. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/logp.md +0 -0
  232. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/macropka.md +0 -0
  233. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/membrane_permeability.md +0 -0
  234. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/msa.md +0 -0
  235. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/multistage_optimization.md +0 -0
  236. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/nmr.md +0 -0
  237. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/pka.md +0 -0
  238. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/pocket_detection.md +0 -0
  239. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/pose_analysis_md.md +0 -0
  240. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/protein_binder_design.md +0 -0
  241. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/protein_cofolding.md +0 -0
  242. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/protein_md.md +0 -0
  243. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/protein_preparation.md +0 -0
  244. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/python_sdk.md +0 -0
  245. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/rbfe_graph.md +0 -0
  246. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/redox_potential.md +0 -0
  247. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/relative_binding_free_energy_perturbation.md +0 -0
  248. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/scan.md +0 -0
  249. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/solubility.md +0 -0
  250. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/solvent_dependent_conformers.md +0 -0
  251. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/spin_states.md +0 -0
  252. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/strain.md +0 -0
  253. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/tautomer_search.md +0 -0
  254. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/reference/webhooks.md +0 -0
  255. {rowan_python-3.1.12 → rowan_python-3.1.13}/skills/computational-chemistry-and-biology/scripts/check_env.py +0 -0
  256. {rowan_python-3.1.12 → rowan_python-3.1.13}/tests/test_workflow_submission.py +0 -0
{rowan_python-3.1.12 → rowan_python-3.1.13}/.claude-plugin/marketplace.json RENAMED
@@ -10,8 +10,7 @@
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  "name": "computational-chemistry-and-biology",
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  "source": "./skills/computational-chemistry-and-biology",
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  "description": "Run computational chemistry and structural biology calculations through Rowan MCP tools or rowan-python",
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- "skills": ["./"],
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- "strict": false
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+ "strict": true
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  }
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  ]
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  }
{rowan_python-3.1.12 → rowan_python-3.1.13}/.github/workflows/python-publish.yml RENAMED
@@ -39,7 +39,7 @@ jobs:
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  - name: Build package
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  run: python -m build
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  - name: Publish package
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- uses: pypa/gh-action-pypi-publish@27b31702a0e7fc50959f5ad993c78deac1bdfc29
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+ uses: pypa/gh-action-pypi-publish@release/v1
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  with:
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  user: __token__
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  password: ${{ secrets.PYPI_API_TOKEN }}
{rowan_python-3.1.12 → rowan_python-3.1.13}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
- Metadata-Version: 2.4
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+ Metadata-Version: 2.5
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  Name: rowan-python
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- Version: 3.1.12
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+ Version: 3.1.13
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  Summary: Rowan Python Library
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  Project-URL: Homepage, https://github.com/rowansci/rowan-client
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  Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues