rdkit_chem 2019.03.3.1 → 2025.09.3.1

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 (89) hide show
  1. checksums.yaml +4 -4
  2. data/CMakeLists.txt +713 -0
  3. data/Code/CMakeLists.txt +44 -0
  4. data/Code/RubyWrappers/Abbreviations.i +19 -0
  5. data/Code/RubyWrappers/AddHs.i +34 -0
  6. data/Code/RubyWrappers/Atom.i +165 -0
  7. data/Code/RubyWrappers/AtomIterators.i +77 -0
  8. data/Code/RubyWrappers/AtomPairs.i +95 -0
  9. data/Code/RubyWrappers/AvalonLib.i +41 -0
  10. data/Code/RubyWrappers/BitOps.i +72 -0
  11. data/Code/RubyWrappers/Bond.i +87 -0
  12. data/Code/RubyWrappers/BondIterators.i +61 -0
  13. data/Code/RubyWrappers/CMakeLists.txt +67 -0
  14. data/Code/RubyWrappers/Canon.i +40 -0
  15. data/Code/RubyWrappers/ChemDraw.i +81 -0
  16. data/Code/RubyWrappers/ChemReactions.i +166 -0
  17. data/Code/RubyWrappers/ChemTransforms.i +126 -0
  18. data/Code/RubyWrappers/Conformer.i +69 -0
  19. data/Code/RubyWrappers/Descriptors.i +64 -0
  20. data/Code/RubyWrappers/Dict.i +45 -0
  21. data/Code/RubyWrappers/DistGeom.i +217 -0
  22. data/Code/RubyWrappers/DiversityPick.h +49 -0
  23. data/Code/RubyWrappers/DiversityPick.i +10 -0
  24. data/Code/RubyWrappers/ErrorGenerator.i +73 -0
  25. data/Code/RubyWrappers/ExplicitBitVect.i +76 -0
  26. data/Code/RubyWrappers/FMCS.i +63 -0
  27. data/Code/RubyWrappers/FilterCatalog.i +154 -0
  28. data/Code/RubyWrappers/Fingerprints.i +56 -0
  29. data/Code/RubyWrappers/ForceField.i +161 -0
  30. data/Code/RubyWrappers/GeneralizedSubstruct.i +38 -0
  31. data/Code/RubyWrappers/GenericRDKitException.h +27 -0
  32. data/Code/RubyWrappers/Inchi.i +38 -0
  33. data/Code/RubyWrappers/MolBundle.i +16 -0
  34. data/Code/RubyWrappers/MolDraw2D.i +117 -0
  35. data/Code/RubyWrappers/MolEnumerator.i +45 -0
  36. data/Code/RubyWrappers/MolHash.i +25 -0
  37. data/Code/RubyWrappers/MolOps.i +72 -0
  38. data/Code/RubyWrappers/MolStandardize.i +37 -0
  39. data/Code/RubyWrappers/MolSupplier.i +83 -0
  40. data/Code/RubyWrappers/MolTransforms.i +39 -0
  41. data/Code/RubyWrappers/MolWriters.i +41 -0
  42. data/Code/RubyWrappers/MonomerInfo.i +42 -0
  43. data/Code/RubyWrappers/MorganFingerprints.h +21 -0
  44. data/Code/RubyWrappers/MorganFingerprints.i +66 -0
  45. data/Code/RubyWrappers/PeriodicTable.i +44 -0
  46. data/Code/RubyWrappers/Queries.i +289 -0
  47. data/Code/RubyWrappers/QueryAtom.i +47 -0
  48. data/Code/RubyWrappers/QueryBond.i +47 -0
  49. data/Code/RubyWrappers/QueryOps.i +44 -0
  50. data/Code/RubyWrappers/RDKitExceptions.i +75 -0
  51. data/Code/RubyWrappers/RDLogger.i +74 -0
  52. data/Code/RubyWrappers/RDProps.i +44 -0
  53. data/Code/RubyWrappers/RGroupDecomposition.i +52 -0
  54. data/Code/RubyWrappers/ROMol.i +695 -0
  55. data/Code/RubyWrappers/RWMol.i +241 -0
  56. data/Code/RubyWrappers/RascalMCES.i +71 -0
  57. data/Code/RubyWrappers/ReactionFingerprints.i +37 -0
  58. data/Code/RubyWrappers/RingInfo.i +40 -0
  59. data/Code/RubyWrappers/Rings.i +40 -0
  60. data/Code/RubyWrappers/SanitException.i +100 -0
  61. data/Code/RubyWrappers/ScaffoldNetwork.i +28 -0
  62. data/Code/RubyWrappers/SmartsWrite.i +38 -0
  63. data/Code/RubyWrappers/SmilesParse.i +40 -0
  64. data/Code/RubyWrappers/SmilesWrite.i +42 -0
  65. data/Code/RubyWrappers/StereoGroup.i +16 -0
  66. data/Code/RubyWrappers/Streams.i +67 -0
  67. data/Code/RubyWrappers/Subgraphs.i +53 -0
  68. data/Code/RubyWrappers/Subset.i +75 -0
  69. data/Code/RubyWrappers/SubstanceGroup.i +91 -0
  70. data/Code/RubyWrappers/SubstructLibrary.i +80 -0
  71. data/Code/RubyWrappers/TautomerQuery.i +19 -0
  72. data/Code/RubyWrappers/Trajectory.i +34 -0
  73. data/Code/RubyWrappers/boost_tuple.i +64 -0
  74. data/Code/RubyWrappers/extend_std_vector.i +10 -0
  75. data/Code/RubyWrappers/gmwrapper/CMakeLists.txt +69 -0
  76. data/Code/RubyWrappers/gmwrapper/GraphMolRuby.i +431 -0
  77. data/Code/RubyWrappers/gmwrapper/std_list.i +65 -0
  78. data/Code/RubyWrappers/point.i +56 -0
  79. data/Code/RubyWrappers/transforms.i +60 -0
  80. data/Code/RubyWrappers/types.i +40 -0
  81. data/README.md +24 -0
  82. data/Rakefile +125 -4
  83. data/ext/rdkit_chem/CMakeLists.txt +69 -0
  84. data/ext/rdkit_chem/Makefile +5 -0
  85. data/ext/rdkit_chem/extconf.rb +47 -17
  86. data/lib/rdkit_chem/version.rb +1 -1
  87. data/lib/rdkit_chem.rb +31 -1
  88. data/test/test_rdkit_chem.rb +38 -10
  89. metadata +119 -13
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