rowan-python 3.1.7__tar.gz → 3.1.9__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 (192) hide show
  1. {rowan_python-3.1.7 → rowan_python-3.1.9}/PKG-INFO +2 -2
  2. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/analogue_docking.py +8 -6
  3. {rowan_python-3.1.7 → rowan_python-3.1.9}/pixi.lock +175 -187
  4. {rowan_python-3.1.7 → rowan_python-3.1.9}/pyproject.toml +3 -2
  5. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/__init__.py +6 -1
  6. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/molecule.py +9 -0
  7. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/project.py +24 -4
  8. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/analogue_docking.py +27 -6
  9. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/nmr.py +40 -2
  10. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/relative_binding_free_energy_perturbation.py +34 -0
  11. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/admet.md +1 -1
  12. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/analogue_docking.md +13 -8
  13. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/basic_calculation.md +2 -2
  14. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/batch_docking.md +1 -1
  15. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/bde.md +3 -3
  16. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/conformer_search.md +3 -3
  17. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/descriptors.md +3 -3
  18. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/docking.md +2 -2
  19. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/double_ended_ts_search.md +5 -3
  20. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/electronic_properties.md +1 -1
  21. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/folders_and_projects.md +15 -14
  22. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/fukui.md +1 -1
  23. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/hydrogen_bond_donor_acceptor_strength.md +1 -1
  24. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/interaction_energy_decomposition.md +3 -1
  25. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/ion_mobility.md +2 -2
  26. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/irc.md +2 -2
  27. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/macropka.md +1 -1
  28. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/mcp_execution.md +3 -3
  29. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/membrane_permeability.md +2 -2
  30. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/msa.md +2 -2
  31. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/multistage_optimization.md +1 -1
  32. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/nmr.md +3 -5
  33. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/pka.md +2 -2
  34. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/pocket_detection.md +1 -1
  35. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/pose_analysis_md.md +3 -3
  36. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/protein_binder_design.md +6 -3
  37. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/protein_cofolding.md +9 -7
  38. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/protein_md.md +4 -4
  39. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/protein_prep.md +10 -10
  40. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/python_sdk.md +10 -6
  41. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/rbfe_graph.md +2 -2
  42. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/redox_potential.md +1 -1
  43. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/relative_binding_free_energy_perturbation.md +1 -1
  44. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/scan.md +6 -4
  45. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/solubility.md +4 -2
  46. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/solvent_dependent_conformers.md +1 -1
  47. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/spin_states.md +2 -2
  48. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/strain.md +4 -2
  49. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/tautomer_search.md +1 -1
  50. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/webhooks.md +7 -7
  51. {rowan_python-3.1.7 → rowan_python-3.1.9}/.agents/plugins/marketplace.json +0 -0
  52. {rowan_python-3.1.7 → rowan_python-3.1.9}/.claude-plugin/marketplace.json +0 -0
  53. {rowan_python-3.1.7 → rowan_python-3.1.9}/.codex-plugin/plugin.json +0 -0
  54. {rowan_python-3.1.7 → rowan_python-3.1.9}/.envrc +0 -0
  55. {rowan_python-3.1.7 → rowan_python-3.1.9}/.github/workflows/build-and-deploy-docs.yml +0 -0
  56. {rowan_python-3.1.7 → rowan_python-3.1.9}/.github/workflows/publish-skill.yml +0 -0
  57. {rowan_python-3.1.7 → rowan_python-3.1.9}/.github/workflows/python-publish.yml +0 -0
  58. {rowan_python-3.1.7 → rowan_python-3.1.9}/.github/workflows/test.yml +0 -0
  59. {rowan_python-3.1.7 → rowan_python-3.1.9}/.gitignore +0 -0
  60. {rowan_python-3.1.7 → rowan_python-3.1.9}/.pre-commit-config.yaml +0 -0
  61. {rowan_python-3.1.7 → rowan_python-3.1.9}/AGENTS.md +0 -0
  62. {rowan_python-3.1.7 → rowan_python-3.1.9}/CLAUDE.md +0 -0
  63. {rowan_python-3.1.7 → rowan_python-3.1.9}/GEMINI.md +0 -0
  64. {rowan_python-3.1.7 → rowan_python-3.1.9}/LICENSE +0 -0
  65. {rowan_python-3.1.7 → rowan_python-3.1.9}/README.md +0 -0
  66. {rowan_python-3.1.7 → rowan_python-3.1.9}/docs/images/deciduous-tree-favicon.png +0 -0
  67. {rowan_python-3.1.7 → rowan_python-3.1.9}/docs/index.md +0 -0
  68. {rowan_python-3.1.7 → rowan_python-3.1.9}/docs/stylesheets/colors.css +0 -0
  69. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/PROTAC_solubility.py +0 -0
  70. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/admet.py +0 -0
  71. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/aqueous_solubility.py +0 -0
  72. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/basic_calculation.py +0 -0
  73. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/basic_calculation_from_json.py +0 -0
  74. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/basic_calculation_with_constraint.py +0 -0
  75. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/basic_calculation_with_solvent.py +0 -0
  76. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/batch_docking.py +0 -0
  77. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/bde.py +0 -0
  78. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/binding_affinity.py +0 -0
  79. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/boltz_paired_msa.py +0 -0
  80. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/boltz_single_msa.py +0 -0
  81. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/chai_paired_msa.py +0 -0
  82. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/chai_single_msa.py +0 -0
  83. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/cofolding_screen.py +0 -0
  84. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/colabfold_paired_msa.py +0 -0
  85. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/colabfold_single_msa.py +0 -0
  86. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/conformer_dependent_redox.py +0 -0
  87. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/conformers.py +0 -0
  88. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/conformers_screen.py +0 -0
  89. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/covalent_docking.py +0 -0
  90. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/covalent_inhibitor_scan.py +0 -0
  91. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/data/1iep_receptorH.pdb +0 -0
  92. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/data/Al_FCC.xyz +0 -0
  93. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/data/citalopram_1iep.xyz +0 -0
  94. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/data/ibuprofen_conformers.sdf +0 -0
  95. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/data/tyk2_ligands.sdf +0 -0
  96. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/data/tyk2_structure.pdb +0 -0
  97. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/data/workflow_example.json +0 -0
  98. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/dcd_download.py +0 -0
  99. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/descriptors.py +0 -0
  100. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/docking.py +0 -0
  101. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/docking_screen.py +0 -0
  102. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/double_ended_ts_search.py +0 -0
  103. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/electronic_properties.py +0 -0
  104. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/estimate_workflow.py +0 -0
  105. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/fukui_index.py +0 -0
  106. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/hydrogen_bond_basicity.py +0 -0
  107. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/interaction_energy_decomposition.py +0 -0
  108. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/ion_mobility.py +0 -0
  109. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/irc.py +0 -0
  110. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/macropka.py +0 -0
  111. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/membrane_permeability.py +0 -0
  112. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/multistage_optimization.py +0 -0
  113. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/nmr.py +0 -0
  114. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/optimization.py +0 -0
  115. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/pdb_download.py +0 -0
  116. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/periodic_dft.py +0 -0
  117. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/phenol_pka.py +0 -0
  118. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/pka.py +0 -0
  119. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/pocket_detection.py +0 -0
  120. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/pose_analysis_md.py +0 -0
  121. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/project_scoped_api_key.py +0 -0
  122. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/protein_binder_design.py +0 -0
  123. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/protein_cofolding.py +0 -0
  124. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/protein_cofolding_with_constraints.py +0 -0
  125. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/protein_cofolding_with_templates.py +0 -0
  126. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/protein_md.py +0 -0
  127. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/rbfe_graph.py +0 -0
  128. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/rbfe_resubmit.py +0 -0
  129. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/redox_potential.py +0 -0
  130. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/relative_binding_free_energy_perturbation.py +0 -0
  131. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/resubmit_with_perturbations.py +0 -0
  132. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/retrieve_workflow.py +0 -0
  133. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/scan.py +0 -0
  134. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/solvent_dependent_conformers.py +0 -0
  135. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/spin_states.py +0 -0
  136. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/strain.py +0 -0
  137. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/tautomer.py +0 -0
  138. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/template.py +0 -0
  139. {rowan_python-3.1.7 → rowan_python-3.1.9}/examples/webhook.py +0 -0
  140. {rowan_python-3.1.7 → rowan_python-3.1.9}/mkdocs.yml +0 -0
  141. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/api_keys.py +0 -0
  142. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/calculation.py +0 -0
  143. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/config.py +0 -0
  144. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/constants.py +0 -0
  145. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/folder.py +0 -0
  146. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/protein.py +0 -0
  147. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/py.typed +0 -0
  148. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/test_utils.py +0 -0
  149. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/types.py +0 -0
  150. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/user.py +0 -0
  151. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/utils.py +0 -0
  152. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/__init__.py +0 -0
  153. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/admet.py +0 -0
  154. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/base.py +0 -0
  155. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/basic_calculation.py +0 -0
  156. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/batch_docking.py +0 -0
  157. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/bde.py +0 -0
  158. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/binding_affinity.py +0 -0
  159. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/conformer_search.py +0 -0
  160. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/constants.py +0 -0
  161. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/covalent_inhibitor_scan.py +0 -0
  162. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/descriptors.py +0 -0
  163. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/docking.py +0 -0
  164. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/double_ended_ts_search.py +0 -0
  165. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/electronic_properties.py +0 -0
  166. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/fukui.py +0 -0
  167. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/hydrogen_bond_donor_acceptor_strength.py +0 -0
  168. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/interaction_energy_decomposition.py +0 -0
  169. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/ion_mobility.py +0 -0
  170. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/irc.py +0 -0
  171. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/macropka.py +0 -0
  172. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/membrane_permeability.py +0 -0
  173. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/msa.py +0 -0
  174. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/multistage_optimization.py +0 -0
  175. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/pka.py +0 -0
  176. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/pocket_detection.py +0 -0
  177. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/pose_analysis_md.py +0 -0
  178. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/protein_binder_design.py +0 -0
  179. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/protein_cofolding.py +0 -0
  180. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/protein_md.py +0 -0
  181. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/rbfe_graph.py +0 -0
  182. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/redox_potential.py +0 -0
  183. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/scan.py +0 -0
  184. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/solubility.py +0 -0
  185. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/solvent_dependent_conformers.py +0 -0
  186. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/spin_states.py +0 -0
  187. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/strain.py +0 -0
  188. {rowan_python-3.1.7 → rowan_python-3.1.9}/rowan/workflows/tautomer_search.py +0 -0
  189. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/SKILL.md +0 -0
  190. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/binding_affinity.md +0 -0
  191. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/reference/covalent_inhibitor_scan.md +0 -0
  192. {rowan_python-3.1.7 → rowan_python-3.1.9}/skills/computational-chemistry-and-biology/scripts/check_env.py +0 -0
{rowan_python-3.1.7 → rowan_python-3.1.9}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: rowan-python
3
- Version: 3.1.7
3
+ Version: 3.1.9
4
4
  Summary: Rowan Python Library
5
5
  Project-URL: Homepage, https://github.com/rowansci/rowan-client
6
6
  Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -11,7 +11,7 @@ Requires-Dist: httpx
11
11
  Requires-Dist: nest-asyncio
12
12
  Requires-Dist: rdkit
13
13
  Requires-Dist: setuptools
14
- Requires-Dist: stjames>=0.0.228
14
+ Requires-Dist: stjames>=0.0.236
15
15
  Description-Content-Type: text/markdown
16
16
 
17
17
  # Rowan Python Library
{rowan_python-3.1.7 → rowan_python-3.1.9}/examples/analogue_docking.py RENAMED
@@ -7,11 +7,12 @@ import rowan
7
7
 
8
8
  folder = rowan.get_folder("examples")
9
9
 
10
- citalopram_analogues = [
11
- "CN(C)CCC[C@@]1(c2ccccc2)OCc2cc(C#N)ccc21",
12
- "CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c(CC)c(C#N)ccc21",
13
- "CN(C)CCC[C@@]1(c2ccc(CCC)cc2)OCc2cc(C#N)ccc21",
14
- ]
10
+ # Name the analogues up front; the names ride along onto each docked pose.
11
+ citalopram_analogues = {
12
+ "analogue-1": "CN(C)CCC[C@@]1(c2ccccc2)OCc2cc(C#N)ccc21",
13
+ "analogue-2": "CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2c(CC)c(C#N)ccc21",
14
+ "analogue-3": "CN(C)CCC[C@@]1(c2ccc(CCC)cc2)OCc2cc(C#N)ccc21",
15
+ }
15
16
 
16
17
  data_dir = Path(__file__).parent / "data"
17
18
  bound_pose = rowan.Molecule.from_xyz_file(str(data_dir / "citalopram_1iep.xyz"))
@@ -19,7 +20,8 @@ bound_pose = rowan.Molecule.from_xyz_file(str(data_dir / "citalopram_1iep.xyz"))
19
20
  protein = rowan.upload_protein("1IEP receptor", data_dir / "1iep_receptorH.pdb")
20
21
 
21
22
  workflow = rowan.submit_analogue_docking_workflow(
22
- analogues=citalopram_analogues,
23
+ analogues=list(citalopram_analogues.values()),
24
+ analogue_names=list(citalopram_analogues.keys()),
23
25
  protein=protein,
24
26
  initial_molecule=bound_pose,
25
27
  folder=folder,