biotite 0.41.1__cp312-cp312-win_amd64.whl → 1.0.0__cp312-cp312-win_amd64.whl

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  1. biotite/__init__.py +2 -3
  2. biotite/application/__init__.py +36 -10
  3. biotite/application/application.py +22 -11
  4. biotite/application/autodock/__init__.py +1 -1
  5. biotite/application/autodock/app.py +74 -79
  6. biotite/application/blast/__init__.py +1 -1
  7. biotite/application/blast/alignment.py +19 -10
  8. biotite/application/blast/webapp.py +92 -85
  9. biotite/application/clustalo/__init__.py +1 -1
  10. biotite/application/clustalo/app.py +46 -61
  11. biotite/application/dssp/__init__.py +1 -1
  12. biotite/application/dssp/app.py +8 -11
  13. biotite/application/localapp.py +62 -60
  14. biotite/application/mafft/__init__.py +1 -1
  15. biotite/application/mafft/app.py +16 -22
  16. biotite/application/msaapp.py +78 -89
  17. biotite/application/muscle/__init__.py +1 -1
  18. biotite/application/muscle/app3.py +50 -64
  19. biotite/application/muscle/app5.py +23 -31
  20. biotite/application/sra/__init__.py +1 -1
  21. biotite/application/sra/app.py +64 -68
  22. biotite/application/tantan/__init__.py +1 -1
  23. biotite/application/tantan/app.py +22 -45
  24. biotite/application/util.py +7 -9
  25. biotite/application/viennarna/rnaalifold.py +34 -28
  26. biotite/application/viennarna/rnafold.py +24 -39
  27. biotite/application/viennarna/rnaplot.py +36 -21
  28. biotite/application/viennarna/util.py +17 -12
  29. biotite/application/webapp.py +13 -14
  30. biotite/copyable.py +13 -13
  31. biotite/database/__init__.py +1 -1
  32. biotite/database/entrez/__init__.py +1 -1
  33. biotite/database/entrez/check.py +2 -3
  34. biotite/database/entrez/dbnames.py +7 -5
  35. biotite/database/entrez/download.py +55 -49
  36. biotite/database/entrez/key.py +1 -1
  37. biotite/database/entrez/query.py +62 -23
  38. biotite/database/error.py +2 -1
  39. biotite/database/pubchem/__init__.py +1 -1
  40. biotite/database/pubchem/download.py +43 -45
  41. biotite/database/pubchem/error.py +2 -2
  42. biotite/database/pubchem/query.py +34 -31
  43. biotite/database/pubchem/throttle.py +3 -4
  44. biotite/database/rcsb/__init__.py +1 -1
  45. biotite/database/rcsb/download.py +44 -52
  46. biotite/database/rcsb/query.py +85 -80
  47. biotite/database/uniprot/check.py +6 -3
  48. biotite/database/uniprot/download.py +6 -11
  49. biotite/database/uniprot/query.py +115 -31
  50. biotite/file.py +12 -31
  51. biotite/sequence/__init__.py +16 -5
  52. biotite/sequence/align/__init__.py +160 -6
  53. biotite/sequence/align/alignment.py +99 -90
  54. biotite/sequence/align/banded.cp312-win_amd64.pyd +0 -0
  55. biotite/sequence/align/buckets.py +12 -10
  56. biotite/sequence/align/cigar.py +43 -52
  57. biotite/sequence/align/kmeralphabet.cp312-win_amd64.pyd +0 -0
  58. biotite/sequence/align/kmeralphabet.pyx +55 -51
  59. biotite/sequence/align/kmersimilarity.cp312-win_amd64.pyd +0 -0
  60. biotite/sequence/align/kmertable.cp312-win_amd64.pyd +0 -0
  61. biotite/sequence/align/kmertable.pyx +3 -2
  62. biotite/sequence/align/localgapped.cp312-win_amd64.pyd +0 -0
  63. biotite/sequence/align/localungapped.cp312-win_amd64.pyd +0 -0
  64. biotite/sequence/align/matrix.py +81 -82
  65. biotite/sequence/align/multiple.cp312-win_amd64.pyd +0 -0
  66. biotite/sequence/align/multiple.pyx +35 -35
  67. biotite/sequence/align/pairwise.cp312-win_amd64.pyd +0 -0
  68. biotite/sequence/align/permutation.cp312-win_amd64.pyd +0 -0
  69. biotite/sequence/align/permutation.pyx +12 -4
  70. biotite/sequence/align/selector.cp312-win_amd64.pyd +0 -0
  71. biotite/sequence/align/selector.pyx +52 -54
  72. biotite/sequence/align/statistics.py +32 -33
  73. biotite/sequence/align/tracetable.cp312-win_amd64.pyd +0 -0
  74. biotite/sequence/alphabet.py +112 -126
  75. biotite/sequence/annotation.py +78 -77
  76. biotite/sequence/codec.cp312-win_amd64.pyd +0 -0
  77. biotite/sequence/codon.py +90 -79
  78. biotite/sequence/graphics/__init__.py +1 -1
  79. biotite/sequence/graphics/alignment.py +184 -103
  80. biotite/sequence/graphics/colorschemes.py +10 -12
  81. biotite/sequence/graphics/dendrogram.py +79 -34
  82. biotite/sequence/graphics/features.py +133 -99
  83. biotite/sequence/graphics/logo.py +22 -28
  84. biotite/sequence/graphics/plasmid.py +229 -178
  85. biotite/sequence/io/fasta/__init__.py +1 -1
  86. biotite/sequence/io/fasta/convert.py +44 -33
  87. biotite/sequence/io/fasta/file.py +42 -55
  88. biotite/sequence/io/fastq/__init__.py +1 -1
  89. biotite/sequence/io/fastq/convert.py +11 -14
  90. biotite/sequence/io/fastq/file.py +68 -112
  91. biotite/sequence/io/genbank/__init__.py +2 -2
  92. biotite/sequence/io/genbank/annotation.py +12 -20
  93. biotite/sequence/io/genbank/file.py +74 -76
  94. biotite/sequence/io/genbank/metadata.py +74 -62
  95. biotite/sequence/io/genbank/sequence.py +13 -14
  96. biotite/sequence/io/general.py +39 -30
  97. biotite/sequence/io/gff/__init__.py +2 -2
  98. biotite/sequence/io/gff/convert.py +10 -15
  99. biotite/sequence/io/gff/file.py +81 -65
  100. biotite/sequence/phylo/__init__.py +1 -1
  101. biotite/sequence/phylo/nj.cp312-win_amd64.pyd +0 -0
  102. biotite/sequence/phylo/tree.cp312-win_amd64.pyd +0 -0
  103. biotite/sequence/phylo/upgma.cp312-win_amd64.pyd +0 -0
  104. biotite/sequence/profile.py +57 -28
  105. biotite/sequence/search.py +17 -15
  106. biotite/sequence/seqtypes.py +200 -164
  107. biotite/sequence/sequence.py +64 -64
  108. biotite/structure/__init__.py +3 -3
  109. biotite/structure/atoms.py +226 -240
  110. biotite/structure/basepairs.py +260 -271
  111. biotite/structure/bonds.cp312-win_amd64.pyd +0 -0
  112. biotite/structure/bonds.pyx +88 -100
  113. biotite/structure/box.py +67 -71
  114. biotite/structure/celllist.cp312-win_amd64.pyd +0 -0
  115. biotite/structure/chains.py +55 -39
  116. biotite/structure/charges.cp312-win_amd64.pyd +0 -0
  117. biotite/structure/compare.py +32 -32
  118. biotite/structure/density.py +13 -18
  119. biotite/structure/dotbracket.py +20 -22
  120. biotite/structure/error.py +10 -2
  121. biotite/structure/filter.py +82 -77
  122. biotite/structure/geometry.py +130 -119
  123. biotite/structure/graphics/atoms.py +60 -43
  124. biotite/structure/graphics/rna.py +81 -68
  125. biotite/structure/hbond.py +112 -93
  126. biotite/structure/info/__init__.py +0 -2
  127. biotite/structure/info/atoms.py +10 -11
  128. biotite/structure/info/bonds.py +41 -43
  129. biotite/structure/info/ccd.py +21 -7
  130. biotite/structure/info/groups.py +10 -15
  131. biotite/structure/info/masses.py +5 -10
  132. biotite/structure/info/misc.py +1 -1
  133. biotite/structure/info/radii.py +20 -20
  134. biotite/structure/info/standardize.py +15 -26
  135. biotite/structure/integrity.py +18 -71
  136. biotite/structure/io/__init__.py +3 -4
  137. biotite/structure/io/dcd/__init__.py +1 -1
  138. biotite/structure/io/dcd/file.py +22 -20
  139. biotite/structure/io/general.py +47 -61
  140. biotite/structure/io/gro/__init__.py +1 -1
  141. biotite/structure/io/gro/file.py +73 -72
  142. biotite/structure/io/mol/__init__.py +1 -1
  143. biotite/structure/io/mol/convert.py +8 -11
  144. biotite/structure/io/mol/ctab.py +37 -36
  145. biotite/structure/io/mol/header.py +14 -10
  146. biotite/structure/io/mol/mol.py +9 -53
  147. biotite/structure/io/mol/sdf.py +47 -50
  148. biotite/structure/io/netcdf/__init__.py +1 -1
  149. biotite/structure/io/netcdf/file.py +24 -23
  150. biotite/structure/io/pdb/__init__.py +1 -1
  151. biotite/structure/io/pdb/convert.py +32 -20
  152. biotite/structure/io/pdb/file.py +151 -172
  153. biotite/structure/io/pdb/hybrid36.cp312-win_amd64.pyd +0 -0
  154. biotite/structure/io/pdbqt/__init__.py +1 -1
  155. biotite/structure/io/pdbqt/convert.py +17 -11
  156. biotite/structure/io/pdbqt/file.py +128 -80
  157. biotite/structure/io/pdbx/__init__.py +1 -2
  158. biotite/structure/io/pdbx/bcif.py +36 -52
  159. biotite/structure/io/pdbx/cif.py +64 -62
  160. biotite/structure/io/pdbx/component.py +10 -16
  161. biotite/structure/io/pdbx/convert.py +235 -246
  162. biotite/structure/io/pdbx/encoding.cp312-win_amd64.pyd +0 -0
  163. biotite/structure/io/trajfile.py +76 -93
  164. biotite/structure/io/trr/__init__.py +1 -1
  165. biotite/structure/io/trr/file.py +12 -15
  166. biotite/structure/io/xtc/__init__.py +1 -1
  167. biotite/structure/io/xtc/file.py +11 -14
  168. biotite/structure/mechanics.py +9 -11
  169. biotite/structure/molecules.py +3 -4
  170. biotite/structure/pseudoknots.py +53 -67
  171. biotite/structure/rdf.py +23 -21
  172. biotite/structure/repair.py +137 -86
  173. biotite/structure/residues.py +26 -16
  174. biotite/structure/sasa.cp312-win_amd64.pyd +0 -0
  175. biotite/structure/{resutil.py → segments.py} +24 -23
  176. biotite/structure/sequence.py +10 -11
  177. biotite/structure/sse.py +100 -119
  178. biotite/structure/superimpose.py +39 -77
  179. biotite/structure/transform.py +97 -71
  180. biotite/structure/util.py +11 -13
  181. biotite/version.py +2 -2
  182. biotite/visualize.py +69 -55
  183. {biotite-0.41.1.dist-info → biotite-1.0.0.dist-info}/METADATA +6 -6
  184. biotite-1.0.0.dist-info/RECORD +322 -0
  185. {biotite-0.41.1.dist-info → biotite-1.0.0.dist-info}/WHEEL +1 -1
  186. biotite/structure/io/ctab.py +0 -72
  187. biotite/structure/io/mmtf/__init__.py +0 -21
  188. biotite/structure/io/mmtf/assembly.py +0 -214
  189. biotite/structure/io/mmtf/convertarray.cp312-win_amd64.pyd +0 -0
  190. biotite/structure/io/mmtf/convertarray.pyx +0 -341
  191. biotite/structure/io/mmtf/convertfile.cp312-win_amd64.pyd +0 -0
  192. biotite/structure/io/mmtf/convertfile.pyx +0 -501
  193. biotite/structure/io/mmtf/decode.cp312-win_amd64.pyd +0 -0
  194. biotite/structure/io/mmtf/decode.pyx +0 -152
  195. biotite/structure/io/mmtf/encode.cp312-win_amd64.pyd +0 -0
  196. biotite/structure/io/mmtf/encode.pyx +0 -183
  197. biotite/structure/io/mmtf/file.py +0 -233
  198. biotite/structure/io/npz/__init__.py +0 -20
  199. biotite/structure/io/npz/file.py +0 -152
  200. biotite/structure/io/pdbx/legacy.py +0 -267
  201. biotite/structure/io/tng/__init__.py +0 -13
  202. biotite/structure/io/tng/file.py +0 -46
  203. biotite/temp.py +0 -86
  204. biotite-0.41.1.dist-info/RECORD +0 -340
  205. {biotite-0.41.1.dist-info → biotite-1.0.0.dist-info}/licenses/LICENSE.rst +0 -0
@@ -7,12 +7,9 @@ __author__ = "Patrick Kunzmann"
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7
  __all__ = ["plot_sequence_logo"]
8
8
 
9
9
  import numpy as np
10
- from ...visualize import set_font_size_in_coord
11
- from ..alphabet import LetterAlphabet
12
- from .colorschemes import get_color_scheme
13
- import warnings
14
- from ..align import Alignment
15
- from .. import SequenceProfile
10
+ from biotite.sequence.alphabet import LetterAlphabet
11
+ from biotite.sequence.graphics.colorschemes import get_color_scheme
12
+ from biotite.visualize import set_font_size_in_coord
16
13
 
17
14
 
18
15
  def plot_sequence_logo(axes, profile, scheme=None, **kwargs):
@@ -36,41 +33,35 @@ def plot_sequence_logo(axes, profile, scheme=None, **kwargs):
36
33
  The logo is created based on this profile.
37
34
  scheme : str or list of (tuple or str)
38
35
  Either a valid color scheme name
39
- (e.g. ``"rainbow"``, ``"clustalx"``, ``blossom``, etc.)
36
+ (e.g. ``"flower"``, ``"clustalx"``, ``blossom``, etc.)
40
37
  or a list of *Matplotlib* compatible colors.
41
38
  The list length must be at least as long as the
42
39
  length of the alphabet used by the `profile`.
43
40
  **kwargs
44
41
  Additional `text parameters <https://matplotlib.org/api/text_api.html#matplotlib.text.Text>`_.
45
-
42
+
46
43
  References
47
44
  ----------
48
-
45
+
49
46
  .. footbibliography::
50
47
  """
51
- from matplotlib.text import Text
52
-
53
- if isinstance(profile, Alignment):
54
- warnings.warn("Using an alignment for this method is deprecated; use a profile instead", DeprecationWarning)
55
- profile = SequenceProfile.from_alignment(profile)
56
-
57
48
  alphabet = profile.alphabet
58
49
  if not isinstance(alphabet, LetterAlphabet):
59
50
  raise TypeError("The sequences' alphabet must be a letter alphabet")
60
51
 
61
52
  if scheme is None:
62
- colors = get_color_scheme("rainbow", alphabet)
53
+ colors = get_color_scheme("flower", alphabet)
63
54
  elif isinstance(scheme, str):
64
55
  colors = get_color_scheme(scheme, alphabet)
65
56
  else:
66
57
  colors = scheme
67
-
58
+
68
59
  # 'color' and 'size' property is not passed on to text
69
60
  kwargs.pop("color", None)
70
- kwargs.pop("size", None)
71
-
61
+ kwargs.pop("size", None)
62
+
72
63
  frequencies, entropies, max_entropy = _get_entropy(profile)
73
- stack_heights = (max_entropy - entropies)
64
+ stack_heights = max_entropy - entropies
74
65
  symbols_heights = stack_heights[:, np.newaxis] * frequencies
75
66
  index_order = np.argsort(symbols_heights, axis=1)
76
67
  for i in range(symbols_heights.shape[0]):
@@ -79,21 +70,25 @@ def plot_sequence_logo(axes, profile, scheme=None, **kwargs):
79
70
  start_height = 0
80
71
  for j in index_order[i]:
81
72
  # Stack the symbols at position on top of the preceeding one
82
- height = symbols_heights[i,j]
73
+ height = symbols_heights[i, j]
83
74
  if height > 0:
84
75
  symbol = alphabet.decode(j)
85
76
  text = axes.text(
86
- i+0.5, start_height, symbol,
87
- ha="left", va="bottom", color=colors[j],
77
+ i + 0.5,
78
+ start_height,
79
+ symbol,
80
+ ha="left",
81
+ va="bottom",
82
+ color=colors[j],
88
83
  # Best results are obtained with this font size
89
84
  size=1,
90
- **kwargs
85
+ **kwargs,
91
86
  )
92
87
  text.set_clip_on(True)
93
88
  set_font_size_in_coord(text, width=1, height=height)
94
89
  start_height += height
95
90
 
96
- axes.set_xlim(0.5, len(profile.symbols)+0.5)
91
+ axes.set_xlim(0.5, len(profile.symbols) + 0.5)
97
92
  axes.set_ylim(0, max_entropy)
98
93
 
99
94
 
@@ -103,8 +98,7 @@ def _get_entropy(profile):
103
98
  # 0 * log2(0) = 0 -> Convert NaN to 0
104
99
  no_zeros = freq != 0
105
100
  pre_entropies = np.zeros(freq.shape)
106
- pre_entropies[no_zeros] \
107
- = freq[no_zeros] * np.log2(freq[no_zeros])
101
+ pre_entropies[no_zeros] = freq[no_zeros] * np.log2(freq[no_zeros])
108
102
  entropies = -np.sum(pre_entropies, axis=1)
109
103
  max_entropy = np.log2(len(profile.alphabet))
110
- return freq, entropies, max_entropy
104
+ return freq, entropies, max_entropy