biotite 0.39.0__cp312-cp312-macosx_11_0_arm64.whl → 0.41.0__cp312-cp312-macosx_11_0_arm64.whl

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Files changed (121) hide show
  1. biotite/__init__.py +3 -3
  2. biotite/application/dssp/app.py +18 -18
  3. biotite/database/pubchem/download.py +23 -23
  4. biotite/database/pubchem/query.py +7 -7
  5. biotite/database/rcsb/download.py +19 -14
  6. biotite/file.py +17 -9
  7. biotite/sequence/align/banded.c +256 -235
  8. biotite/sequence/align/banded.cpython-312-darwin.so +0 -0
  9. biotite/sequence/align/cigar.py +60 -15
  10. biotite/sequence/align/kmeralphabet.c +241 -220
  11. biotite/sequence/align/kmeralphabet.cpython-312-darwin.so +0 -0
  12. biotite/sequence/align/kmersimilarity.c +213 -194
  13. biotite/sequence/align/kmersimilarity.cpython-312-darwin.so +0 -0
  14. biotite/sequence/align/kmertable.cpp +231 -203
  15. biotite/sequence/align/kmertable.cpython-312-darwin.so +0 -0
  16. biotite/sequence/align/localgapped.c +256 -235
  17. biotite/sequence/align/localgapped.cpython-312-darwin.so +0 -0
  18. biotite/sequence/align/localungapped.c +233 -212
  19. biotite/sequence/align/localungapped.cpython-312-darwin.so +0 -0
  20. biotite/sequence/align/multiple.c +253 -232
  21. biotite/sequence/align/multiple.cpython-312-darwin.so +0 -0
  22. biotite/sequence/align/pairwise.c +272 -251
  23. biotite/sequence/align/pairwise.cpython-312-darwin.so +0 -0
  24. biotite/sequence/align/permutation.c +213 -194
  25. biotite/sequence/align/permutation.cpython-312-darwin.so +0 -0
  26. biotite/sequence/align/selector.c +215 -195
  27. biotite/sequence/align/selector.cpython-312-darwin.so +0 -0
  28. biotite/sequence/align/tracetable.c +213 -193
  29. biotite/sequence/align/tracetable.cpython-312-darwin.so +0 -0
  30. biotite/sequence/annotation.py +2 -2
  31. biotite/sequence/codec.c +233 -212
  32. biotite/sequence/codec.cpython-312-darwin.so +0 -0
  33. biotite/sequence/io/fasta/convert.py +27 -24
  34. biotite/sequence/phylo/nj.c +213 -194
  35. biotite/sequence/phylo/nj.cpython-312-darwin.so +0 -0
  36. biotite/sequence/phylo/tree.c +225 -200
  37. biotite/sequence/phylo/tree.cpython-312-darwin.so +0 -0
  38. biotite/sequence/phylo/upgma.c +213 -194
  39. biotite/sequence/phylo/upgma.cpython-312-darwin.so +0 -0
  40. biotite/structure/__init__.py +2 -0
  41. biotite/structure/basepairs.py +7 -12
  42. biotite/structure/bonds.c +1435 -1277
  43. biotite/structure/bonds.cpython-312-darwin.so +0 -0
  44. biotite/structure/celllist.c +215 -195
  45. biotite/structure/celllist.cpython-312-darwin.so +0 -0
  46. biotite/structure/charges.c +1050 -1099
  47. biotite/structure/charges.cpython-312-darwin.so +0 -0
  48. biotite/structure/dotbracket.py +2 -0
  49. biotite/structure/filter.py +30 -37
  50. biotite/structure/info/__init__.py +5 -8
  51. biotite/structure/info/atoms.py +31 -68
  52. biotite/structure/info/bonds.py +47 -101
  53. biotite/structure/info/ccd/README.rst +8 -0
  54. biotite/structure/info/ccd/amino_acids.txt +1663 -0
  55. biotite/structure/info/ccd/carbohydrates.txt +1135 -0
  56. biotite/structure/info/ccd/components.bcif +0 -0
  57. biotite/structure/info/ccd/nucleotides.txt +798 -0
  58. biotite/structure/info/ccd.py +95 -0
  59. biotite/structure/info/groups.py +90 -0
  60. biotite/structure/info/masses.py +21 -20
  61. biotite/structure/info/misc.py +78 -25
  62. biotite/structure/info/standardize.py +17 -12
  63. biotite/structure/integrity.py +19 -70
  64. biotite/structure/io/__init__.py +2 -4
  65. biotite/structure/io/ctab.py +12 -106
  66. biotite/structure/io/general.py +167 -181
  67. biotite/structure/io/gro/file.py +16 -16
  68. biotite/structure/io/mmtf/__init__.py +3 -0
  69. biotite/structure/io/mmtf/convertarray.c +217 -196
  70. biotite/structure/io/mmtf/convertarray.cpython-312-darwin.so +0 -0
  71. biotite/structure/io/mmtf/convertfile.c +215 -195
  72. biotite/structure/io/mmtf/convertfile.cpython-312-darwin.so +0 -0
  73. biotite/structure/io/mmtf/decode.c +223 -202
  74. biotite/structure/io/mmtf/decode.cpython-312-darwin.so +0 -0
  75. biotite/structure/io/mmtf/encode.c +213 -194
  76. biotite/structure/io/mmtf/encode.cpython-312-darwin.so +0 -0
  77. biotite/structure/io/mmtf/file.py +34 -26
  78. biotite/structure/io/mol/__init__.py +4 -2
  79. biotite/structure/io/mol/convert.py +71 -7
  80. biotite/structure/io/mol/ctab.py +414 -0
  81. biotite/structure/io/mol/header.py +116 -0
  82. biotite/structure/io/mol/{file.py → mol.py} +69 -82
  83. biotite/structure/io/mol/sdf.py +909 -0
  84. biotite/structure/io/npz/__init__.py +3 -0
  85. biotite/structure/io/npz/file.py +21 -18
  86. biotite/structure/io/pdb/__init__.py +3 -3
  87. biotite/structure/io/pdb/file.py +89 -34
  88. biotite/structure/io/pdb/hybrid36.c +63 -43
  89. biotite/structure/io/pdb/hybrid36.cpython-312-darwin.so +0 -0
  90. biotite/structure/io/pdbqt/file.py +32 -32
  91. biotite/structure/io/pdbx/__init__.py +12 -6
  92. biotite/structure/io/pdbx/bcif.py +648 -0
  93. biotite/structure/io/pdbx/cif.py +1032 -0
  94. biotite/structure/io/pdbx/component.py +246 -0
  95. biotite/structure/io/pdbx/convert.py +858 -386
  96. biotite/structure/io/pdbx/encoding.c +112803 -0
  97. biotite/structure/io/pdbx/encoding.cpython-312-darwin.so +0 -0
  98. biotite/structure/io/pdbx/legacy.py +267 -0
  99. biotite/structure/molecules.py +151 -151
  100. biotite/structure/repair.py +253 -0
  101. biotite/structure/sasa.c +213 -194
  102. biotite/structure/sasa.cpython-312-darwin.so +0 -0
  103. biotite/structure/sequence.py +112 -0
  104. biotite/structure/superimpose.py +618 -116
  105. {biotite-0.39.0.dist-info → biotite-0.41.0.dist-info}/METADATA +3 -3
  106. {biotite-0.39.0.dist-info → biotite-0.41.0.dist-info}/RECORD +109 -103
  107. {biotite-0.39.0.dist-info → biotite-0.41.0.dist-info}/WHEEL +1 -1
  108. biotite/structure/info/amino_acids.json +0 -1556
  109. biotite/structure/info/amino_acids.py +0 -42
  110. biotite/structure/info/carbohydrates.json +0 -1122
  111. biotite/structure/info/carbohydrates.py +0 -39
  112. biotite/structure/info/intra_bonds.msgpack +0 -0
  113. biotite/structure/info/link_types.msgpack +0 -1
  114. biotite/structure/info/nucleotides.json +0 -772
  115. biotite/structure/info/nucleotides.py +0 -39
  116. biotite/structure/info/residue_masses.msgpack +0 -0
  117. biotite/structure/info/residue_names.msgpack +0 -3
  118. biotite/structure/info/residues.msgpack +0 -0
  119. biotite/structure/io/pdbx/file.py +0 -652
  120. {biotite-0.39.0.dist-info → biotite-0.41.0.dist-info}/LICENSE.rst +0 -0
  121. {biotite-0.39.0.dist-info → biotite-0.41.0.dist-info}/top_level.txt +0 -0
@@ -23,7 +23,7 @@ def get_sequence(fasta_file, header=None, seq_type=None):
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  The type of sequence is guessed from the sequence string:
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  First, a conversion into a :class:`NucleotideSequence` and
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  second a conversion into a :class:`ProteinSequence` is tried.
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-
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+
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  Parameters
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  ----------
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  fasta_file : FastaFile
@@ -32,17 +32,17 @@ def get_sequence(fasta_file, header=None, seq_type=None):
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  The header to get the sequence from. By default, the first
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  sequence of the file is returned.
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  seq_type : Class, optional
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- The :class:`Sequence` subclass contained in the file. If not
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- set, biotite will attempt to automatically detect whether a
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+ The :class:`Sequence` subclass contained in the file. If not
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+ set, biotite will attempt to automatically detect whether a
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  nucleotide or protein sequence is present.
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-
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+
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  Returns
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  -------
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  sequence : NucleotideSequence or ProteinSequence
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  The requested sequence in the `FastaFile`.
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  :class:`NucleotideSequence` if the sequence string fits the
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  corresponding alphabet, :class:`ProteinSequence` otherwise.
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-
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+
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  Raises
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  ------
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  ValueError
@@ -72,23 +72,23 @@ def get_sequences(fasta_file, seq_type=None):
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  The type of sequence is guessed from the sequence string:
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  First, a conversion into a :class:`NucleotideSequence` and
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  second a conversion into a :class:`ProteinSequence` is tried.
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-
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+
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  Parameters
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  ----------
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  fasta_file : FastaFile
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  The :class:`FastaFile` to be accessed.
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  seq_type : Class, optional
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- The :class:`Sequence` subclass contained in the file. If not
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- set, biotite will attempt to automatically detect whether a
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+ The :class:`Sequence` subclass contained in the file. If not
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+ set, biotite will attempt to automatically detect whether a
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  nucleotide or protein sequence is present.
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-
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+
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  Returns
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  -------
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  seq_dict : dict
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  A dictionary that maps headers to
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  :class:`NucleotideSequence` and/or :class:`ProteinSequence`
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  instances as values.
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-
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+
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  Raises
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  ------
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  ValueError
@@ -105,7 +105,7 @@ def get_sequences(fasta_file, seq_type=None):
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  def set_sequence(fasta_file, sequence, header=None, as_rna=False):
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  """
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  Set a sequence in a :class:`FastaFile` instance.
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-
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+
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  Parameters
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  ----------
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  fasta_file : FastaFile
@@ -117,7 +117,7 @@ def set_sequence(fasta_file, sequence, header=None, as_rna=False):
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  as_rna : bool, optional
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  If set to true, ``'T'`` will be replaced by ``'U'``,
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  if a :class:`NucleotideSequence` was given.
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-
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+
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  Raises
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  ------
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  ValueError
@@ -132,7 +132,7 @@ def set_sequence(fasta_file, sequence, header=None, as_rna=False):
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  def set_sequences(fasta_file, sequence_dict, as_rna=False):
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  """
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  Set sequences in a :class:`FastaFile` instance from a dictionary.
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-
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+
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  Parameters
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  ----------
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  fasta_file : FastaFile
@@ -143,7 +143,7 @@ def set_sequences(fasta_file, sequence_dict, as_rna=False):
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  as_rna : bool, optional
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  If set to true, ``'T'`` will be replaced by ``'U'``,
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  if a :class:`NucleotideSequence` was given.
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-
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+
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  Raises
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  ------
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  ValueError
@@ -157,7 +157,7 @@ def set_sequences(fasta_file, sequence_dict, as_rna=False):
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  def get_alignment(fasta_file, additional_gap_chars=("_",), seq_type=None):
158
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  """
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  Get an alignment from a :class:`FastaFile` instance.
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-
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+
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  Parameters
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  ----------
163
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  fasta_file : FastaFile
@@ -165,10 +165,10 @@ def get_alignment(fasta_file, additional_gap_chars=("_",), seq_type=None):
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  additional_gap_chars : str, optional
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  The characters to be treated as gaps.
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  seq_type : Class, optional
168
- The :class:`Sequence` subclass contained in the file. If not
169
- set, biotite will attempt to automatically detect whether a
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+ The :class:`Sequence` subclass contained in the file. If not
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+ set, biotite will attempt to automatically detect whether a
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  nucleotide or protein sequence is present.
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-
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+
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  Returns
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  -------
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  alignment : Alignment
@@ -190,13 +190,13 @@ def set_alignment(fasta_file, alignment, seq_names):
190
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  """
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  Fill a :class:`FastaFile` with gapped sequence strings from an
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  alignment.
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-
193
+
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  Parameters
195
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  ----------
196
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  fasta_file : FastaFile
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  The :class:`FastaFile` to be accessed.
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  alignment : Alignment
199
- The alignment to be set.
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+ The alignment to be set.
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  seq_names : iterable object of str
201
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  The names for the sequences in the alignment.
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  Must have the same length as the sequence count in `alignment`.
@@ -215,9 +215,12 @@ def _convert_to_sequence(seq_str, seq_type=None):
215
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  # Define preprocessing of preimplemented sequence types
217
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218
- # Selenocysteine is not supported, replace with cysteine
219
- process_protein_sequence = lambda x : x.upper().replace("U", "C")
220
- # For nucleotides uracil is represented by thymine and there is is only
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+ # Replace selenocysteine with cysteine
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+ # and pyrrolysine with lysine
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+ process_protein_sequence = (
221
+ lambda x : x.upper().replace("U", "C").replace("O", "K")
222
+ )
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+ # For nucleotides uracil is represented by thymine and there is only
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  # one letter for completely unknown nucleotides
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  process_nucleotide_sequence = (
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  lambda x : x.upper().replace("U","T").replace("X","N")
@@ -237,7 +240,7 @@ def _convert_to_sequence(seq_str, seq_type=None):
237
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  )
238
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  seq_str = process_protein_sequence(seq_str)
239
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  # Return the converted sequence
240
- return seq_type(seq_str)
243
+ return seq_type(seq_str)
241
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242
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  # Attempt to automatically determine sequence type
243
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