biotite 0.41.2__cp312-cp312-macosx_11_0_arm64.whl → 1.0.0__cp312-cp312-macosx_11_0_arm64.whl

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.

Potentially problematic release.


This version of biotite might be problematic. Click here for more details.

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 +221 -235
  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 +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 +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 +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.cpython-312-darwin.so +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.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-1.0.0.dist-info}/METADATA +5 -5
  184. biotite-1.0.0.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-1.0.0.dist-info}/WHEEL +0 -0
  205. {biotite-0.41.2.dist-info → biotite-1.0.0.dist-info}/licenses/LICENSE.rst +0 -0
@@ -6,10 +6,9 @@ __name__ = "biotite.database.uniprot"
6
6
  __author__ = "Maximilian Greil"
7
7
  __all__ = ["Query", "SimpleQuery", "CompositeQuery", "search"]
8
8
 
9
- import requests
10
9
  import abc
11
- from .check import assert_valid_response
12
-
10
+ import requests
11
+ from biotite.database.uniprot.check import assert_valid_response
13
12
 
14
13
  _base_url = "https://rest.uniprot.org/uniprotkb/search/"
15
14
 
@@ -122,22 +121,114 @@ class SimpleQuery(Query):
122
121
  # Field identifiers are taken from
123
122
  # https://www.uniprot.org/help/query-fields
124
123
  _fields = [
125
- "accession", "active", "ft_init_met", "ft_signal", "ft_transit", "ft_propep", "ft_chain", "ft_peptide",
126
- "ft_topo_dom", "ft_transmem", "ft_intramem", "ft_domain", "ft_repeat", "ft_zn_fing", "ft_dna_bind",
127
- "ft_region", "ft_coiled", "ft_motif", "ft_compbias", "ft_act_site", "ft_binding", "ft_site", "ft_non_std",
128
- "ft_mod_res", "ft_lipid", "ft_carbohyd", "ft_disulfid", "ft_crosslnk", "ft_var_seq", "ft_variant",
129
- "ft_mutagen", "ft_unsure", "ft_conflict", "ft_non_cons", "ft_non_ter", "ft_helix", "ft_turn", "ft_strand",
130
- "lit_author", "protein_name", "chebi", "citation", "uniref_cluster_90", "xrefcount_pdb", "date_created",
131
- "database", "xref", "ec", "cc_function", "cc_catalytic_activity", "cc_cofactor", "cc_activity_regulation",
132
- "cc_biophysicochemical_properties", "cc_subunit", "cc_pathway", "cc_scl_term", "cc_tissue_specificity",
133
- "cc_developmental_stage", "cc_induction", "cc_domain", "cc_ptm cc_rna_editing", "cc_mass_spectrometry",
134
- "cc_polymorphism", "cc_disease", "cc_disruption_phenotype", "cc_allergen", "cc_toxic_dose", "cc_biotechnology",
135
- "cc_pharmaceutical", "cc_miscellaneous", "cc_similarity", "cc_caution", "cc_sequence_caution",
136
- "existence", "family", "fragment", "gene", "gene_exact", "go", "virus_host_name", "virus_host_id",
137
- "accession_id", "inchikey", "protein_name", "interactor", "keyword", "length", "lineage", "mass",
138
- "cc_mass_spectrometry", "date_modified", "protein_name", "organelle", "organism_name", "organism_id",
139
- "plasmid", "proteome", "proteomecomponent", "sec_acc", "reviewed", "scope", "sequence",
140
- "date_sequence_modified", "strain", "taxonomy_name", "taxonomy_id", "tissue", "cc_webresource"
124
+ "accession",
125
+ "active",
126
+ "ft_init_met",
127
+ "ft_signal",
128
+ "ft_transit",
129
+ "ft_propep",
130
+ "ft_chain",
131
+ "ft_peptide",
132
+ "ft_topo_dom",
133
+ "ft_transmem",
134
+ "ft_intramem",
135
+ "ft_domain",
136
+ "ft_repeat",
137
+ "ft_zn_fing",
138
+ "ft_dna_bind",
139
+ "ft_region",
140
+ "ft_coiled",
141
+ "ft_motif",
142
+ "ft_compbias",
143
+ "ft_act_site",
144
+ "ft_binding",
145
+ "ft_site",
146
+ "ft_non_std",
147
+ "ft_mod_res",
148
+ "ft_lipid",
149
+ "ft_carbohyd",
150
+ "ft_disulfid",
151
+ "ft_crosslnk",
152
+ "ft_var_seq",
153
+ "ft_variant",
154
+ "ft_mutagen",
155
+ "ft_unsure",
156
+ "ft_conflict",
157
+ "ft_non_cons",
158
+ "ft_non_ter",
159
+ "ft_helix",
160
+ "ft_turn",
161
+ "ft_strand",
162
+ "lit_author",
163
+ "protein_name",
164
+ "chebi",
165
+ "citation",
166
+ "uniref_cluster_90",
167
+ "xrefcount_pdb",
168
+ "date_created",
169
+ "database",
170
+ "xref",
171
+ "ec",
172
+ "cc_function",
173
+ "cc_catalytic_activity",
174
+ "cc_cofactor",
175
+ "cc_activity_regulation",
176
+ "cc_biophysicochemical_properties",
177
+ "cc_subunit",
178
+ "cc_pathway",
179
+ "cc_scl_term",
180
+ "cc_tissue_specificity",
181
+ "cc_developmental_stage",
182
+ "cc_induction",
183
+ "cc_domain",
184
+ "cc_ptm cc_rna_editing",
185
+ "cc_mass_spectrometry",
186
+ "cc_polymorphism",
187
+ "cc_disease",
188
+ "cc_disruption_phenotype",
189
+ "cc_allergen",
190
+ "cc_toxic_dose",
191
+ "cc_biotechnology",
192
+ "cc_pharmaceutical",
193
+ "cc_miscellaneous",
194
+ "cc_similarity",
195
+ "cc_caution",
196
+ "cc_sequence_caution",
197
+ "existence",
198
+ "family",
199
+ "fragment",
200
+ "gene",
201
+ "gene_exact",
202
+ "go",
203
+ "virus_host_name",
204
+ "virus_host_id",
205
+ "accession_id",
206
+ "inchikey",
207
+ "protein_name",
208
+ "interactor",
209
+ "keyword",
210
+ "length",
211
+ "lineage",
212
+ "mass",
213
+ "cc_mass_spectrometry",
214
+ "date_modified",
215
+ "protein_name",
216
+ "organelle",
217
+ "organism_name",
218
+ "organism_id",
219
+ "plasmid",
220
+ "proteome",
221
+ "proteomecomponent",
222
+ "sec_acc",
223
+ "reviewed",
224
+ "scope",
225
+ "sequence",
226
+ "date_sequence_modified",
227
+ "strain",
228
+ "taxonomy_name",
229
+ "taxonomy_id",
230
+ "tissue",
231
+ "cc_webresource",
141
232
  ]
142
233
 
143
234
  def __init__(self, field, term):
@@ -146,14 +237,11 @@ class SimpleQuery(Query):
146
237
  raise ValueError(f"Unknown field identifier '{field}'")
147
238
  if not _check_brackets(term):
148
239
  raise ValueError(
149
- f"Query term contains illegal number of round brackets ( ) and/or square brackets [ ]"
240
+ "Query term contains illegal number of round brackets ( ) and/or square brackets [ ]"
150
241
  )
151
- for invalid_string in \
152
- ['"', "AND", "OR", "NOT", "\t", "\n"]:
242
+ for invalid_string in ['"', "AND", "OR", "NOT", "\t", "\n"]:
153
243
  if invalid_string in term:
154
- raise ValueError(
155
- f"Query contains illegal term {invalid_string}"
156
- )
244
+ raise ValueError(f"Query contains illegal term {invalid_string}")
157
245
  if " " in term:
158
246
  term = f'"{term}"'
159
247
  self._field = field
@@ -198,12 +286,8 @@ def search(query, number=500):
198
286
  ['P12345']
199
287
  """
200
288
 
201
- params = {
202
- 'query': str(query),
203
- 'format': 'list',
204
- 'size': str(number)
205
- }
289
+ params = {"query": str(query), "format": "list", "size": str(number)}
206
290
  r = requests.get(_base_url, params=params)
207
291
  content = r.text
208
292
  assert_valid_response(r.status_code)
209
- return content.split('\n')[:-1]
293
+ return content.split("\n")[:-1]
biotite/file.py CHANGED
@@ -4,16 +4,19 @@
4
4
 
5
5
  __name__ = "biotite"
6
6
  __author__ = "Patrick Kunzmann"
7
- __all__ = ["File", "TextFile", "InvalidFileError",
8
- "SerializationError", "DeserializationError"]
7
+ __all__ = [
8
+ "File",
9
+ "TextFile",
10
+ "InvalidFileError",
11
+ "SerializationError",
12
+ "DeserializationError",
13
+ ]
9
14
 
10
15
  import abc
16
+ import copy
11
17
  import io
12
- import warnings
13
18
  from os import PathLike
14
-
15
- from .copyable import Copyable
16
- import copy
19
+ from biotite.copyable import Copyable
17
20
 
18
21
 
19
22
  class File(Copyable, metaclass=abc.ABCMeta):
@@ -27,13 +30,6 @@ class File(Copyable, metaclass=abc.ABCMeta):
27
30
  :func:`write()` method is used.
28
31
  """
29
32
 
30
- def __init__(self):
31
- # Support for deprecated instance method 'read()':
32
- # When creating an instance, the 'read()' class method is
33
- # replaced by the instance method, so that subsequent
34
- # 'read()' calls are delegated to the instance method
35
- self.read = self._deprecated_read
36
-
37
33
  @classmethod
38
34
  @abc.abstractmethod
39
35
  def read(cls, file):
@@ -54,23 +50,6 @@ class File(Copyable, metaclass=abc.ABCMeta):
54
50
  """
55
51
  pass
56
52
 
57
- def _deprecated_read(self, file, *args, **kwargs):
58
- """
59
- Support for deprecated instance method :func:`read()`.
60
-
61
- Internally this calls the :func:`read()` class method and
62
- replaces the data in `self` with the data from the newly created
63
- :class:`File` object
64
- """
65
- warnings.warn(
66
- "Instance method 'read()' is deprecated, "
67
- "use class method instead",
68
- DeprecationWarning
69
- )
70
- cls = type(self)
71
- new_file = cls.read(file, *args, **kwargs)
72
- self.__dict__.update(new_file.__dict__)
73
-
74
53
  @abc.abstractmethod
75
54
  def write(self, file):
76
55
  """
@@ -209,12 +188,14 @@ class InvalidFileError(Exception):
209
188
  either because the file does not contain the required data or
210
189
  because the file is malformed.
211
190
  """
191
+
212
192
  pass
213
193
 
214
194
 
215
195
  class SerializationError(Exception):
216
196
  pass
217
197
 
198
+
218
199
  class DeserializationError(Exception):
219
200
  pass
220
201
 
@@ -229,7 +210,7 @@ def wrap_string(text, width):
229
210
  """
230
211
  lines = []
231
212
  for i in range(0, len(text), width):
232
- lines.append(text[i : i+width])
213
+ lines.append(text[i : i + width])
233
214
  return lines
234
215
 
235
216
 
@@ -76,9 +76,9 @@ __name__ = "biotite.sequence"
76
76
  __author__ = "Patrick Kunzmann"
77
77
 
78
78
  from .alphabet import *
79
+ from .annotation import *
80
+ from .codon import *
81
+ from .profile import *
79
82
  from .search import *
80
83
  from .seqtypes import *
81
84
  from .sequence import *
82
- from .codon import *
83
- from .annotation import *
84
- from .profile import *
@@ -191,8 +191,8 @@ from .banded import *
191
191
  from .buckets import *
192
192
  from .cigar import *
193
193
  from .kmeralphabet import *
194
- from .kmertable import *
195
194
  from .kmersimilarity import *
195
+ from .kmertable import *
196
196
  from .localgapped import *
197
197
  from .localungapped import *
198
198
  from .matrix import *
@@ -200,4 +200,4 @@ from .multiple import *
200
200
  from .pairwise import *
201
201
  from .permutation import *
202
202
  from .selector import *
203
- from .statistics import *
203
+ from .statistics import *