rowan-python 3.0.10__tar.gz → 3.0.12__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 (135) hide show
  1. {rowan_python-3.0.10 → rowan_python-3.0.12}/PKG-INFO +1 -1
  2. {rowan_python-3.0.10 → rowan_python-3.0.12}/mkdocs.yml +0 -1
  3. {rowan_python-3.0.10 → rowan_python-3.0.12}/pixi.lock +170 -170
  4. {rowan_python-3.0.10 → rowan_python-3.0.12}/pyproject.toml +1 -1
  5. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/batch_docking.py +1 -1
  6. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/docking.py +1 -1
  7. rowan_python-3.0.10/docs/rowan_rdkit.md +0 -8
  8. rowan_python-3.0.10/rowan/rowan_rdkit/__init__.py +0 -29
  9. rowan_python-3.0.10/rowan/rowan_rdkit/chem_utils.py +0 -1019
  10. {rowan_python-3.0.10 → rowan_python-3.0.12}/.envrc +0 -0
  11. {rowan_python-3.0.10 → rowan_python-3.0.12}/.github/workflows/build-and-deploy-docs.yml +0 -0
  12. {rowan_python-3.0.10 → rowan_python-3.0.12}/.github/workflows/python-publish.yml +0 -0
  13. {rowan_python-3.0.10 → rowan_python-3.0.12}/.github/workflows/test.yml +0 -0
  14. {rowan_python-3.0.10 → rowan_python-3.0.12}/.gitignore +0 -0
  15. {rowan_python-3.0.10 → rowan_python-3.0.12}/.pre-commit-config.yaml +0 -0
  16. {rowan_python-3.0.10 → rowan_python-3.0.12}/AGENTS.md +0 -0
  17. {rowan_python-3.0.10 → rowan_python-3.0.12}/CLAUDE.md +0 -0
  18. {rowan_python-3.0.10 → rowan_python-3.0.12}/GEMINI.md +0 -0
  19. {rowan_python-3.0.10 → rowan_python-3.0.12}/LICENSE +0 -0
  20. {rowan_python-3.0.10 → rowan_python-3.0.12}/README.md +0 -0
  21. {rowan_python-3.0.10 → rowan_python-3.0.12}/docs/images/deciduous-tree-favicon.png +0 -0
  22. {rowan_python-3.0.10 → rowan_python-3.0.12}/docs/index.md +0 -0
  23. {rowan_python-3.0.10 → rowan_python-3.0.12}/docs/stylesheets/colors.css +0 -0
  24. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/PROTAC_solubility.py +0 -0
  25. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/admet.py +0 -0
  26. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/analogue_docking.py +0 -0
  27. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/aqueous_solubility.py +0 -0
  28. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/basic_calculation.py +0 -0
  29. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/basic_calculation_from_json.py +0 -0
  30. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/basic_calculation_with_constraint.py +0 -0
  31. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/basic_calculation_with_solvent.py +0 -0
  32. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/batch_docking.py +0 -0
  33. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/bde.py +0 -0
  34. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/boltz_paired_msa.py +0 -0
  35. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/boltz_single_msa.py +0 -0
  36. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/chai_paired_msa.py +0 -0
  37. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/chai_single_msa.py +0 -0
  38. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/cofolding_screen.py +0 -0
  39. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/colabfold_paired_msa.py +0 -0
  40. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/colabfold_single_msa.py +0 -0
  41. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/conformer_dependent_redox.py +0 -0
  42. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/conformers.py +0 -0
  43. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/data/1iep_receptorH.pdb +0 -0
  44. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/data/Al_FCC.xyz +0 -0
  45. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/data/citalopram_1iep.xyz +0 -0
  46. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/data/tyk2_ligands.sdf +0 -0
  47. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/data/tyk2_structure.pdb +0 -0
  48. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/data/workflow_example.json +0 -0
  49. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/dcd_download.py +0 -0
  50. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/descriptors.py +0 -0
  51. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/docking_screen.py +0 -0
  52. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/double_ended_ts_search.py +0 -0
  53. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/electronic_properties.py +0 -0
  54. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/estimate_workflow.py +0 -0
  55. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/fukui_index.py +0 -0
  56. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/hydrogen_bond_basicity.py +0 -0
  57. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/interaction_energy_decomposition.py +0 -0
  58. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/ion_mobility.py +0 -0
  59. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/irc.py +0 -0
  60. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/macropka.py +0 -0
  61. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/membrane_permeability.py +0 -0
  62. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/multistage_optimization.py +0 -0
  63. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/nmr.py +0 -0
  64. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/optimization.py +0 -0
  65. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/pdb_download.py +0 -0
  66. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/periodic_dft.py +0 -0
  67. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/phenol_pka.py +0 -0
  68. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/pka.py +0 -0
  69. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/pocket_detection.py +0 -0
  70. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/pose_analysis_md.py +0 -0
  71. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/project_scoped_api_key.py +0 -0
  72. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/protein_binder_design.py +0 -0
  73. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/protein_cofolding.py +0 -0
  74. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/protein_cofolding_with_constraints.py +0 -0
  75. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/protein_md.py +0 -0
  76. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/rbfe_graph.py +0 -0
  77. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/redox_potential.py +0 -0
  78. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/relative_binding_free_energy_perturbation.py +0 -0
  79. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/retrieve_workflow.py +0 -0
  80. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/scan.py +0 -0
  81. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/solvent_dependent_conformers.py +0 -0
  82. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/spin_states.py +0 -0
  83. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/strain.py +0 -0
  84. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/tautomer.py +0 -0
  85. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/template.py +0 -0
  86. {rowan_python-3.0.10 → rowan_python-3.0.12}/examples/webhook.py +0 -0
  87. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/__init__.py +0 -0
  88. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/api_keys.py +0 -0
  89. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/calculation.py +0 -0
  90. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/config.py +0 -0
  91. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/constants.py +0 -0
  92. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/folder.py +0 -0
  93. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/molecule.py +0 -0
  94. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/project.py +0 -0
  95. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/protein.py +0 -0
  96. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/py.typed +0 -0
  97. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/types.py +0 -0
  98. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/user.py +0 -0
  99. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/utils.py +0 -0
  100. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/__init__.py +0 -0
  101. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/admet.py +0 -0
  102. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/analogue_docking.py +0 -0
  103. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/base.py +0 -0
  104. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/basic_calculation.py +0 -0
  105. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/bde.py +0 -0
  106. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/conformer_search.py +0 -0
  107. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/constants.py +0 -0
  108. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/descriptors.py +0 -0
  109. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/double_ended_ts_search.py +0 -0
  110. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/electronic_properties.py +0 -0
  111. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/fukui.py +0 -0
  112. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/hydrogen_bond_donor_acceptor_strength.py +0 -0
  113. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/interaction_energy_decomposition.py +0 -0
  114. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/ion_mobility.py +0 -0
  115. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/irc.py +0 -0
  116. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/macropka.py +0 -0
  117. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/membrane_permeability.py +0 -0
  118. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/msa.py +0 -0
  119. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/multistage_optimization.py +0 -0
  120. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/nmr.py +0 -0
  121. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/pka.py +0 -0
  122. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/pocket_detection.py +0 -0
  123. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/pose_analysis_md.py +0 -0
  124. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/protein_binder_design.py +0 -0
  125. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/protein_cofolding.py +0 -0
  126. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/protein_md.py +0 -0
  127. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/rbfe_graph.py +0 -0
  128. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/redox_potential.py +0 -0
  129. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/relative_binding_free_energy_perturbation.py +0 -0
  130. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/scan.py +0 -0
  131. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/solubility.py +0 -0
  132. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/solvent_dependent_conformers.py +0 -0
  133. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/spin_states.py +0 -0
  134. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/strain.py +0 -0
  135. {rowan_python-3.0.10 → rowan_python-3.0.12}/rowan/workflows/tautomer_search.py +0 -0
{rowan_python-3.0.10 → rowan_python-3.0.12}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: rowan-python
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- Version: 3.0.10
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+ Version: 3.0.12
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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
{rowan_python-3.0.10 → rowan_python-3.0.12}/mkdocs.yml RENAMED
@@ -28,7 +28,6 @@ plugins:
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  unwrap_annotated: true
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  nav:
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  - Core API: index.md
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- - Rowan RDKit: rowan_rdkit.md
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  - "← docs.rowansci.com": https://docs.rowansci.com
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  extra: