rdworks 0.40.2__tar.gz → 0.41.1__tar.gz

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Files changed (85) hide show
  1. {rdworks-0.40.2 → rdworks-0.41.1}/PKG-INFO +1 -1
  2. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/__init__.py +1 -1
  3. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/conf.py +8 -1
  4. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks.egg-info/PKG-INFO +1 -1
  5. {rdworks-0.40.2 → rdworks-0.41.1}/LICENSE +0 -0
  6. {rdworks-0.40.2 → rdworks-0.41.1}/README.md +0 -0
  7. {rdworks-0.40.2 → rdworks-0.41.1}/pyproject.toml +0 -0
  8. {rdworks-0.40.2 → rdworks-0.41.1}/setup.cfg +0 -0
  9. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/autograph/__init__.py +0 -0
  10. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/autograph/autograph.py +0 -0
  11. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/autograph/centroid.py +0 -0
  12. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/autograph/dynamictreecut.py +0 -0
  13. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/autograph/nmrclust.py +0 -0
  14. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/autograph/rckmeans.py +0 -0
  15. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/bitqt/__init__.py +0 -0
  16. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/bitqt/bitqt.py +0 -0
  17. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/descriptor.py +0 -0
  18. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/display.py +0 -0
  19. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/ionized.py +0 -0
  20. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/matchedseries.py +0 -0
  21. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/mol.py +0 -0
  22. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/mollibr.py +0 -0
  23. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/pka.py +0 -0
  24. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Asinex_fragment.xml +0 -0
  25. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Astex_RO3.xml +0 -0
  26. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Baell2010_PAINS/Baell2010A.xml +0 -0
  27. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Baell2010_PAINS/Baell2010B.xml +0 -0
  28. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Baell2010_PAINS/Baell2010C.xml +0 -0
  29. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Baell2010_PAINS/PAINS-less-than-015-hits.xml +0 -0
  30. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Baell2010_PAINS/PAINS-less-than-150-hits.xml +0 -0
  31. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Baell2010_PAINS/PAINS-more-than-150-hits.xml +0 -0
  32. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Baell2010_PAINS/makexml.py +0 -0
  33. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Brenk2008_Dundee/makexml.py +0 -0
  34. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/CNS.xml +0 -0
  35. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ChEMBL_Walters/BMS.xml +0 -0
  36. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ChEMBL_Walters/Dundee.xml +0 -0
  37. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ChEMBL_Walters/Glaxo.xml +0 -0
  38. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ChEMBL_Walters/Inpharmatica.xml +0 -0
  39. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ChEMBL_Walters/LINT.xml +0 -0
  40. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ChEMBL_Walters/MLSMR.xml +0 -0
  41. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ChEMBL_Walters/PAINS.xml +0 -0
  42. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ChEMBL_Walters/SureChEMBL.xml +0 -0
  43. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ChEMBL_Walters/makexml.py +0 -0
  44. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Hann1999_Glaxo/Hann1999.xml +0 -0
  45. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Hann1999_Glaxo/Hann1999Acid.xml +0 -0
  46. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Hann1999_Glaxo/Hann1999Base.xml +0 -0
  47. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Hann1999_Glaxo/Hann1999ElPh.xml +0 -0
  48. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Hann1999_Glaxo/Hann1999NuPh.xml +0 -0
  49. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Hann1999_Glaxo/makexml.py +0 -0
  50. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Kazius2005/Kazius2005.xml +0 -0
  51. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/Kazius2005/makexml.py +0 -0
  52. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ZINC_druglike.xml +0 -0
  53. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ZINC_fragment.xml +0 -0
  54. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ZINC_leadlike.xml +0 -0
  55. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/fragment.xml +0 -0
  56. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ionized/simple_smarts_pattern.csv +0 -0
  57. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/ionized/smarts_pattern.csv +0 -0
  58. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/misc/makexml.py +0 -0
  59. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/misc/reactive-part-2.xml +0 -0
  60. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/misc/reactive-part-3.xml +0 -0
  61. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/predefined/misc/reactive.xml +0 -0
  62. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/readin.py +0 -0
  63. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/rgroup.py +0 -0
  64. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/scaffold.py +0 -0
  65. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/std.py +0 -0
  66. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/stereoisomers.py +0 -0
  67. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/tautomers.py +0 -0
  68. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/testdata.py +0 -0
  69. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/torsion.py +0 -0
  70. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/units.py +0 -0
  71. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/utils.py +0 -0
  72. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/xml.py +0 -0
  73. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/xtb/__init__.py +0 -0
  74. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/xtb/wrapper.py +0 -0
  75. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks.egg-info/SOURCES.txt +0 -0
  76. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks.egg-info/dependency_links.txt +0 -0
  77. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks.egg-info/requires.txt +0 -0
  78. {rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks.egg-info/top_level.txt +0 -0
  79. {rdworks-0.40.2 → rdworks-0.41.1}/tests/test_basics.py +0 -0
  80. {rdworks-0.40.2 → rdworks-0.41.1}/tests/test_decimals.py +0 -0
  81. {rdworks-0.40.2 → rdworks-0.41.1}/tests/test_gypsumdl.py +0 -0
  82. {rdworks-0.40.2 → rdworks-0.41.1}/tests/test_iupac_name.py +0 -0
  83. {rdworks-0.40.2 → rdworks-0.41.1}/tests/test_nn_xtb.py +0 -0
  84. {rdworks-0.40.2 → rdworks-0.41.1}/tests/test_web.py +0 -0
  85. {rdworks-0.40.2 → rdworks-0.41.1}/tests/test_xtb_wrapper.py +0 -0
{rdworks-0.40.2 → rdworks-0.41.1}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
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  Name: rdworks
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- Version: 0.40.2
3
+ Version: 0.41.1
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  Summary: Routine tasks built on RDKit and other tools
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  Author-email: Sung-Hun Bae <sunghun.bae@gmail.com>
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  Maintainer-email: Sung-Hun Bae <sunghun.bae@gmail.com>
{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/__init__.py RENAMED
@@ -1,4 +1,4 @@
1
- __version__ = '0.40.2'
1
+ __version__ = '0.41.1'
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2
 
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  from rdworks.conf import Conf
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  from rdworks.mol import Mol
{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/conf.py RENAMED
@@ -27,12 +27,17 @@ from rdworks.display import render_png, render_svg
27
27
  class Conf:
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28
  """Container for 3D conformers."""
29
29
 
30
- def __init__(self, molecule: str | Chem.Mol | None = None, name: str='') -> None:
30
+ def __init__(self,
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+ molecule: str | Chem.Mol | None = None,
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+ name: str = '',
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+ compressed: bool = False) -> None:
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  """Initialize.
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35
 
33
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  Args:
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  molecule (Chem.Mol | MolBlock string): Molecule for 3D conformer.
35
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  name (str): Name prefix of the generated conformers. Defaults to ''.
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+ compressed (bool): whether the MolBlock string is compressed or not.
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+ Defaults to False.
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  Raises:
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  ValueError: if `molecule` is not rdkit.Chem.Mol object.
@@ -59,6 +64,8 @@ class Conf:
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  return
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65
 
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  if isinstance(molecule, str): # 3-D MolBLock string
67
+ if compressed:
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+ molecule = decompress_string(molecule)
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  try:
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  self.rdmol = Chem.MolFromMolBlock(molecule,
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  sanitize=False,
{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
1
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  Metadata-Version: 2.4
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2
  Name: rdworks
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- Version: 0.40.2
3
+ Version: 0.41.1
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  Summary: Routine tasks built on RDKit and other tools
5
5
  Author-email: Sung-Hun Bae <sunghun.bae@gmail.com>
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  Maintainer-email: Sung-Hun Bae <sunghun.bae@gmail.com>
{rdworks-0.40.2 → rdworks-0.41.1}/LICENSE RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/README.md RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/pyproject.toml RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/setup.cfg RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/mol.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/pka.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/readin.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/rgroup.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/std.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/units.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/utils.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/src/rdworks/xml.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/tests/test_basics.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/tests/test_nn_xtb.py RENAMED
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{rdworks-0.40.2 → rdworks-0.41.1}/tests/test_web.py RENAMED
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