biotite 0.41.2__cp312-cp312-macosx_11_0_arm64.whl → 1.0.1__cp312-cp312-macosx_11_0_arm64.whl

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Files changed (205) hide show
  1. biotite/__init__.py +2 -3
  2. biotite/application/__init__.py +1 -1
  3. biotite/application/application.py +20 -10
  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 +3 -3
  52. biotite/sequence/align/__init__.py +2 -2
  53. biotite/sequence/align/alignment.py +99 -90
  54. biotite/sequence/align/banded.cpython-312-darwin.so +0 -0
  55. biotite/sequence/align/buckets.py +12 -10
  56. biotite/sequence/align/cigar.py +43 -52
  57. biotite/sequence/align/kmeralphabet.cpython-312-darwin.so +0 -0
  58. biotite/sequence/align/kmeralphabet.pyx +55 -51
  59. biotite/sequence/align/kmersimilarity.cpython-312-darwin.so +0 -0
  60. biotite/sequence/align/kmertable.cpython-312-darwin.so +0 -0
  61. biotite/sequence/align/kmertable.pyx +3 -2
  62. biotite/sequence/align/localgapped.cpython-312-darwin.so +0 -0
  63. biotite/sequence/align/localungapped.cpython-312-darwin.so +0 -0
  64. biotite/sequence/align/matrix.py +81 -82
  65. biotite/sequence/align/multiple.cpython-312-darwin.so +0 -0
  66. biotite/sequence/align/multiple.pyx +1 -1
  67. biotite/sequence/align/pairwise.cpython-312-darwin.so +0 -0
  68. biotite/sequence/align/permutation.cpython-312-darwin.so +0 -0
  69. biotite/sequence/align/permutation.pyx +12 -4
  70. biotite/sequence/align/selector.cpython-312-darwin.so +0 -0
  71. biotite/sequence/align/selector.pyx +52 -54
  72. biotite/sequence/align/statistics.py +32 -33
  73. biotite/sequence/align/tracetable.cpython-312-darwin.so +0 -0
  74. biotite/sequence/alphabet.py +51 -65
  75. biotite/sequence/annotation.py +78 -77
  76. biotite/sequence/codec.cpython-312-darwin.so +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.cpython-312-darwin.so +0 -0
  102. biotite/sequence/phylo/tree.cpython-312-darwin.so +0 -0
  103. biotite/sequence/phylo/upgma.cpython-312-darwin.so +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 +15 -17
  108. biotite/structure/__init__.py +3 -3
  109. biotite/structure/atoms.py +246 -236
  110. biotite/structure/basepairs.py +260 -271
  111. biotite/structure/bonds.cpython-312-darwin.so +0 -0
  112. biotite/structure/bonds.pyx +29 -32
  113. biotite/structure/box.py +67 -71
  114. biotite/structure/celllist.cpython-312-darwin.so +0 -0
  115. biotite/structure/chains.py +55 -39
  116. biotite/structure/charges.cpython-312-darwin.so +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 +83 -78
  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 +4 -5
  130. biotite/structure/info/groups.py +1 -3
  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.cpython-312-darwin.so +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 -44
  159. biotite/structure/io/pdbx/cif.py +140 -110
  160. biotite/structure/io/pdbx/component.py +10 -16
  161. biotite/structure/io/pdbx/convert.py +260 -258
  162. biotite/structure/io/pdbx/encoding.cpython-312-darwin.so +0 -0
  163. biotite/structure/io/trajfile.py +90 -107
  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.cpython-312-darwin.so +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-0.41.2.dist-info → biotite-1.0.1.dist-info}/METADATA +6 -5
  184. biotite-1.0.1.dist-info/RECORD +322 -0
  185. biotite/structure/io/ctab.py +0 -72
  186. biotite/structure/io/mmtf/__init__.py +0 -21
  187. biotite/structure/io/mmtf/assembly.py +0 -214
  188. biotite/structure/io/mmtf/convertarray.cpython-312-darwin.so +0 -0
  189. biotite/structure/io/mmtf/convertarray.pyx +0 -341
  190. biotite/structure/io/mmtf/convertfile.cpython-312-darwin.so +0 -0
  191. biotite/structure/io/mmtf/convertfile.pyx +0 -501
  192. biotite/structure/io/mmtf/decode.cpython-312-darwin.so +0 -0
  193. biotite/structure/io/mmtf/decode.pyx +0 -152
  194. biotite/structure/io/mmtf/encode.cpython-312-darwin.so +0 -0
  195. biotite/structure/io/mmtf/encode.pyx +0 -183
  196. biotite/structure/io/mmtf/file.py +0 -233
  197. biotite/structure/io/npz/__init__.py +0 -20
  198. biotite/structure/io/npz/file.py +0 -152
  199. biotite/structure/io/pdbx/legacy.py +0 -267
  200. biotite/structure/io/tng/__init__.py +0 -13
  201. biotite/structure/io/tng/file.py +0 -46
  202. biotite/temp.py +0 -86
  203. biotite-0.41.2.dist-info/RECORD +0 -340
  204. {biotite-0.41.2.dist-info → biotite-1.0.1.dist-info}/WHEEL +0 -0
  205. {biotite-0.41.2.dist-info → biotite-1.0.1.dist-info}/licenses/LICENSE.rst +0 -0
@@ -10,16 +10,15 @@ __name__ = "biotite.sequence"
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10
  __author__ = "Patrick Kunzmann"
11
11
  __all__ = ["Sequence"]
12
12
 
13
- import numbers
14
13
  import abc
14
+ import numbers
15
15
  import numpy as np
16
- from .alphabet import Alphabet, LetterAlphabet
17
- from ..copyable import Copyable
18
-
16
+ from biotite.copyable import Copyable
17
+ from biotite.sequence.alphabet import LetterAlphabet
19
18
 
20
- _size_uint8 = np.iinfo(np.uint8 ).max +1
21
- _size_uint16 = np.iinfo(np.uint16).max +1
22
- _size_uint32 = np.iinfo(np.uint32).max +1
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+ _size_uint8 = np.iinfo(np.uint8).max + 1
20
+ _size_uint16 = np.iinfo(np.uint16).max + 1
21
+ _size_uint32 = np.iinfo(np.uint32).max + 1
23
22
 
24
23
 
25
24
  class Sequence(Copyable, metaclass=abc.ABCMeta):
@@ -277,12 +276,10 @@ class Sequence(Copyable, metaclass=abc.ABCMeta):
277
276
  corresponding number of occurences in the sequence as
278
277
  values.
279
278
  """
280
- counts = np.bincount(
281
- self._seq_code, minlength=len(self.get_alphabet())
282
- )
279
+ counts = np.bincount(self._seq_code, minlength=len(self.get_alphabet()))
283
280
  return {
284
- symbol: count for symbol, count
285
- in zip(self.get_alphabet().get_symbols(), counts)
281
+ symbol: count
282
+ for symbol, count in zip(self.get_alphabet().get_symbols(), counts)
286
283
  }
287
284
 
288
285
  def __getitem__(self, index):
@@ -329,12 +326,13 @@ class Sequence(Copyable, metaclass=abc.ABCMeta):
329
326
  def __str__(self):
330
327
  alph = self.get_alphabet()
331
328
  if isinstance(alph, LetterAlphabet):
332
- return alph.decode_multiple(self._seq_code, as_bytes=True)\
333
- .tobytes().decode("ASCII")
334
- else:
335
- return ", ".join(
336
- [str(e) for e in alph.decode_multiple(self._seq_code)]
329
+ return (
330
+ alph.decode_multiple(self._seq_code, as_bytes=True)
331
+ .tobytes()
332
+ .decode("ASCII")
337
333
  )
334
+ else:
335
+ return ", ".join([str(e) for e in alph.decode_multiple(self._seq_code)])
338
336
 
339
337
  def __add__(self, sequence):
340
338
  if self.get_alphabet().extends(sequence.get_alphabet()):
@@ -104,9 +104,11 @@ __name__ = "biotite.structure"
104
104
  __author__ = "Patrick Kunzmann"
105
105
 
106
106
  from .atoms import *
107
+ from .basepairs import *
107
108
  from .bonds import *
108
109
  from .box import *
109
110
  from .celllist import *
111
+ from .chains import *
110
112
  from .charges import *
111
113
  from .compare import *
112
114
  from .density import *
@@ -122,11 +124,9 @@ from .pseudoknots import *
122
124
  from .rdf import *
123
125
  from .repair import *
124
126
  from .residues import *
125
- from .chains import *
126
127
  from .sasa import *
127
128
  from .sequence import *
128
129
  from .sse import *
129
130
  from .superimpose import *
130
131
  from .transform import *
131
- from .basepairs import *
132
- # util and resutil are used internally
132
+ # util and segments are used internally