biotite 0.39.0__cp310-cp310-macosx_11_0_arm64.whl → 0.41.0__cp310-cp310-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 +258 -237
  8. biotite/sequence/align/banded.cpython-310-darwin.so +0 -0
  9. biotite/sequence/align/cigar.py +60 -15
  10. biotite/sequence/align/kmeralphabet.c +243 -222
  11. biotite/sequence/align/kmeralphabet.cpython-310-darwin.so +0 -0
  12. biotite/sequence/align/kmersimilarity.c +215 -196
  13. biotite/sequence/align/kmersimilarity.cpython-310-darwin.so +0 -0
  14. biotite/sequence/align/kmertable.cpp +233 -205
  15. biotite/sequence/align/kmertable.cpython-310-darwin.so +0 -0
  16. biotite/sequence/align/localgapped.c +258 -237
  17. biotite/sequence/align/localgapped.cpython-310-darwin.so +0 -0
  18. biotite/sequence/align/localungapped.c +235 -214
  19. biotite/sequence/align/localungapped.cpython-310-darwin.so +0 -0
  20. biotite/sequence/align/multiple.c +255 -234
  21. biotite/sequence/align/multiple.cpython-310-darwin.so +0 -0
  22. biotite/sequence/align/pairwise.c +274 -253
  23. biotite/sequence/align/pairwise.cpython-310-darwin.so +0 -0
  24. biotite/sequence/align/permutation.c +215 -196
  25. biotite/sequence/align/permutation.cpython-310-darwin.so +0 -0
  26. biotite/sequence/align/selector.c +217 -197
  27. biotite/sequence/align/selector.cpython-310-darwin.so +0 -0
  28. biotite/sequence/align/tracetable.c +215 -195
  29. biotite/sequence/align/tracetable.cpython-310-darwin.so +0 -0
  30. biotite/sequence/annotation.py +2 -2
  31. biotite/sequence/codec.c +235 -214
  32. biotite/sequence/codec.cpython-310-darwin.so +0 -0
  33. biotite/sequence/io/fasta/convert.py +27 -24
  34. biotite/sequence/phylo/nj.c +215 -196
  35. biotite/sequence/phylo/nj.cpython-310-darwin.so +0 -0
  36. biotite/sequence/phylo/tree.c +227 -202
  37. biotite/sequence/phylo/tree.cpython-310-darwin.so +0 -0
  38. biotite/sequence/phylo/upgma.c +215 -196
  39. biotite/sequence/phylo/upgma.cpython-310-darwin.so +0 -0
  40. biotite/structure/__init__.py +2 -0
  41. biotite/structure/basepairs.py +7 -12
  42. biotite/structure/bonds.c +1437 -1279
  43. biotite/structure/bonds.cpython-310-darwin.so +0 -0
  44. biotite/structure/celllist.c +217 -197
  45. biotite/structure/celllist.cpython-310-darwin.so +0 -0
  46. biotite/structure/charges.c +1052 -1101
  47. biotite/structure/charges.cpython-310-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 +219 -198
  70. biotite/structure/io/mmtf/convertarray.cpython-310-darwin.so +0 -0
  71. biotite/structure/io/mmtf/convertfile.c +217 -197
  72. biotite/structure/io/mmtf/convertfile.cpython-310-darwin.so +0 -0
  73. biotite/structure/io/mmtf/decode.c +225 -204
  74. biotite/structure/io/mmtf/decode.cpython-310-darwin.so +0 -0
  75. biotite/structure/io/mmtf/encode.c +215 -196
  76. biotite/structure/io/mmtf/encode.cpython-310-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-310-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 +112813 -0
  97. biotite/structure/io/pdbx/encoding.cpython-310-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 +215 -196
  102. biotite/structure/sasa.cpython-310-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
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: biotite
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- Version: 0.39.0
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+ Version: 0.41.0
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  Summary: A comprehensive library for computational molecular biology
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  Author: The Biotite contributors
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  License: BSD 3-Clause License
@@ -48,11 +48,11 @@ Classifier: Operating System :: Microsoft :: Windows
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  Classifier: Programming Language :: Python :: 3
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  Classifier: Programming Language :: Python :: Implementation :: CPython
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  Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
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- Requires-Python: >=3.7
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+ Requires-Python: >=3.10
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  Description-Content-Type: text/x-rst
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  License-File: LICENSE.rst
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  Requires-Dist: requests >=2.12
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- Requires-Dist: numpy >=1.14.5
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+ Requires-Dist: numpy <=2.0,>=1.14.5
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  Requires-Dist: msgpack >=0.5.6
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  Requires-Dist: networkx >=2.0
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  Provides-Extra: test
@@ -1,12 +1,12 @@
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- biotite-0.39.0.dist-info/RECORD,,
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- biotite-0.39.0.dist-info/WHEEL,sha256=YryPFYalc7zt-wi82wLNxE5k4S4dtsQOnz0S1sKWvLs,110
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- biotite-0.39.0.dist-info/LICENSE.rst,sha256=ZuNQuB65Dxf0rDB_5LxvA4SVQJBWxRZyvbjbvE-APWY,1534
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- biotite-0.39.0.dist-info/top_level.txt,sha256=Tvj5T6Zfz3AhevTRlDRVhNC1WgPlFk-wDtSkzTgFM8w,8
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- biotite-0.39.0.dist-info/METADATA,sha256=-UBZ0t86SDwoIaX7_yt2-k1inbPtiKoesN0gFDVLfUg,7145
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+ biotite-0.41.0.dist-info/RECORD,,
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+ biotite-0.41.0.dist-info/WHEEL,sha256=E2L8cNry8_qENFWMb8KxRWLe-RhZW94hLc32Xo3HiTg,110
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+ biotite-0.41.0.dist-info/LICENSE.rst,sha256=ZuNQuB65Dxf0rDB_5LxvA4SVQJBWxRZyvbjbvE-APWY,1534
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+ biotite-0.41.0.dist-info/top_level.txt,sha256=Tvj5T6Zfz3AhevTRlDRVhNC1WgPlFk-wDtSkzTgFM8w,8
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+ biotite-0.41.0.dist-info/METADATA,sha256=aDKbtvmKoRovoSXYPhKN_VjcLFM8XkfPSmqKV0X9zQ4,7152
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  biotite/copyable.py,sha256=Rmsso_e9quxWc23SBQh2M45jTT36SerwSmt3ONng04M,1972
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- biotite/__init__.py,sha256=klQIUDyC3zcaYzVSTUd5vQaB-eMx5WDCoEu4fdrvLzg,524
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+ biotite/__init__.py,sha256=O2aZEDRPWHZaO2ApwDuoh6i-zEjYXqKJBtp6zMqPg6s,522
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  biotite/visualize.py,sha256=mLME6fOGwdcUZLUzDTbwUpZokC4D1cVE6ICdtJDc0yw,9842
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- biotite/file.py,sha256=flQknYLaLSlbX38D8_I3fG9DAo4D3ExeoRzweMoZMno,7335
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+ biotite/file.py,sha256=te0tI2Qdh9JQlwe_FgkyWIU6RG6WYgWNbAj3GF3wzh0,7429
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  biotite/temp.py,sha256=AenIC7m3rrezikJDKgTEnLZigACubfsw_UcmYMGyGa8,2045
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  biotite/database/error.py,sha256=oEJGj28R9VRkLt_DcsqNsf-rwHe3E2ma5uduzqAgZ1w,408
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  biotite/database/__init__.py,sha256=_C25CsDE8O_770Vmk6sCK4FKlQ0A1hUhWaMRPOvkDtM,724
@@ -21,12 +21,12 @@ biotite/database/uniprot/query.py,sha256=bzJenXwN3iKLxwJT9uaB19LBam8GRYWfeBzS_Py
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  biotite/database/uniprot/download.py,sha256=rWrgLrDCnItLe5fU3_oSZvYJToqWmqfffN5JvBumdyM,4378
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  biotite/database/uniprot/__init__.py,sha256=Lsk5Jd-qb5167VTgN48lWSSbqpjCM-fD0XKJyxaZb7o,334
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  biotite/database/pubchem/error.py,sha256=5kLtd9r3KkR9PZfTEfaRA5LRIG2K-XQKqiEBZZ0pd4g,711
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- biotite/database/pubchem/query.py,sha256=odzR1G-psQnMAcWL97pj_xc9BH6sUlgru1vg4SD00Vc,26440
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- biotite/database/pubchem/download.py,sha256=rio_-ykW1xAZhhWcd-U88NYrwcI1lsJNrG75PEuGRfc,10117
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+ biotite/database/pubchem/query.py,sha256=PBXIMhxWxIsTZQDDsnConZbm3j7GZwYqgN_ldn9bZsk,26425
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+ biotite/database/pubchem/download.py,sha256=gRNWiHlMMWWCDBjgsAmtvygkM3Agc8yQeuwV2VKeJtQ,9997
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  biotite/database/pubchem/__init__.py,sha256=Lnk0h85FzSFBu6KAG3P5ssbGfXE2lX-EMYXWCafPF0o,668
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  biotite/database/pubchem/throttle.py,sha256=RzMFaBKJVWygH2QlLQEFO_EBcN7nGxj6Sq-sAB7njvY,3534
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  biotite/database/rcsb/query.py,sha256=I5eAsdsW8FT-O0cKz_71dpS-HrEe0VtauliAPQMPBSo,33065
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- biotite/database/rcsb/download.py,sha256=LcuB7UnjGyra6ERPrljnrNoWxfp15ZyD7SIiQ6FBQTg,5787
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+ biotite/database/rcsb/download.py,sha256=A34iNIVufjUu1b21hj3jhcxIlXmUWDLt5I5jCMBOW1I,5996
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  biotite/database/rcsb/__init__.py,sha256=D0aWxH2qmDycBBNtSUUQQHusOYxS1sf_4P4rJI85kyU,331
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  biotite/application/util.py,sha256=KmvdyozUayuvlmGZ2QYkXeJCkqayvEmpQJDSXPL8I7w,2104
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  biotite/application/localapp.py,sha256=RA6MVIn5lSOhfv62H1QP6ymkiiMvzjK3swb9JSY6xAs,9450
@@ -35,7 +35,7 @@ biotite/application/__init__.py,sha256=ZsDk_A34W4W1jrA2zlHWhXXqe2uBKQVWDMa58d0IZ
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  biotite/application/application.py,sha256=6-UfFW1ssAeU6Xfd17ovjOREoa6owFIYWWDDIHVNUgE,8129
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  biotite/application/msaapp.py,sha256=tAXy8OKqHProreN4zDgNGcFFC7vFGoK6YFgNLeD9QxA,12346
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  biotite/application/dssp/__init__.py,sha256=CdRcAe_Uc_kGl_I0_Cn1Qk_4RsFn_n-u8SbLrklvYEM,322
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- biotite/application/dssp/app.py,sha256=PLSsCMi2EuxygpDJu-_QPUj_xxg0Vr6W7mvu3K5glqw,4929
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+ biotite/application/dssp/app.py,sha256=5l3ZKHHacp18w1L3tC1MImpfIWWyltQkV-cATlDmCvc,4828
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  biotite/application/viennarna/rnaalifold.py,sha256=4petrddQWumjtUzWxjVKqategejEczthqkwMIjkPvDE,10556
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  biotite/application/viennarna/util.py,sha256=mmfX6uJjJfPyc4lNx4FvbhIP2PFxVvjwxWQrEm9P7MQ,2675
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  biotite/application/viennarna/__init__.py,sha256=m2obwXBnkDzRDzjrffsGdnp7YxAFz6CctsSmmg03xVI,473
@@ -57,10 +57,10 @@ biotite/application/clustalo/app.py,sha256=tPZFZ5SP1jCE1OQlTz7WzFOmdZ5B6JHTTjaCU
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  biotite/application/muscle/app3.py,sha256=tm51pw2zuDcuua-an5eaD_oBGh_PBL8vdlGdfUkXLF4,8450
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  biotite/application/muscle/__init__.py,sha256=UZFXceMzefsY6Y1CokOpWC2ZgWeiM8NiCHqEzLJDeQ8,337
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  biotite/application/muscle/app5.py,sha256=9tbw6XISmu9CEvFPDxoXW72HnrpAPf0MZY4jH7F8jK0,4799
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- biotite/sequence/codec.c,sha256=gOLFuSShlNYmz7nO92-za8zksPUgs7NAWdgVgYy2nQE,1533733
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- biotite/sequence/annotation.py,sha256=h8e1IJhmHXoqs8yw1Y6QwFLrGcb5XF8ewDkkxPhThXo,29786
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+ biotite/sequence/codec.c,sha256=BqwdDRnnC55JOHV2BZ5YbV0KufDUl0evGHUgp9sNA6o,1534101
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+ biotite/sequence/annotation.py,sha256=ab49UyMA1StDMGL-67NG75FRYes4-1qM7RAqxYbPxeE,29746
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  biotite/sequence/sequence.py,sha256=AbOf4a3ApXUBgflzYRux2nqpd6jDCXVAByUBkt9Jroo,11911
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- biotite/sequence/codec.cpython-310-darwin.so,sha256=ekUjY4-R0Kk_6l65hdSEW8JVO8yeI26FYAcMrT0zvJ8,319096
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+ biotite/sequence/codec.cpython-310-darwin.so,sha256=pVP7LZNWTsIrFg-83lgaGZOwxUAw6BnIDflPMvgeIbA,319096
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  biotite/sequence/profile.py,sha256=LkH-jcTmxOyWMmhTgjjF7ykmQ7KlKidAdGp3X5_Wm-4,16813
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@@ -70,7 +70,7 @@ biotite/sequence/search.py,sha256=er8lqF2WM4rFG3gixxgEnJ8yNHiWae--02TjJCNRo1c,31
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  biotite/sequence/alphabet.py,sha256=l4iggmKPNvfauKeRRGbJWmmrzkFldljxMBpFoRG8Uks,17785
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- biotite/sequence/io/fasta/convert.py,sha256=xNAq43nTSIpSVTOFbW1AwOvgQPZulvTmPD1eNWpyON8,9450
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+ biotite/sequence/io/fasta/convert.py,sha256=saQmgRHqnhqqTmbSf3rn4_m6RcVulGEFeVK7g928rdI,9433
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@@ -84,35 +84,35 @@ biotite/sequence/io/genbank/file.py,sha256=lY5LPFJU7q1mGWkE_iF8XQgBzkY_3aOFCxI9n
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- biotite/sequence/align/banded.c,sha256=KQPo9b_S3ws3yZOdS7ziT5k4yvpomV9qYRQ4K-ZZc8A,2583092
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- biotite/sequence/align/localungapped.c,sha256=0wUztUQREzSkYWD4pUsBGp1dArKSGQbUxabjYLWZe30,1610581
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+ biotite/sequence/align/banded.c,sha256=aFACHj1XP8wztJWD5ZPVZAYe7oRX_oKwF8bdEU_2ezM,2583643
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+ biotite/sequence/align/localungapped.c,sha256=sVt4Gbhe5ozy5ly_3UaoRRb0F61y7bgeMjmfiFZ9U04,1610949
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- biotite/sequence/align/localgapped.c,sha256=vyC3vkEtyoB2Dnlcl8Z17z7FweWt6HiwScr-Z1Nl5lY,4604154
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- biotite/sequence/align/kmersimilarity.cpython-310-darwin.so,sha256=ny3sV6x2JOU4AqbL2u5ALCZ_TVrDdeirH8AZVXfDSHM,247585
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- biotite/sequence/align/tracetable.cpython-310-darwin.so,sha256=qY3HaibXGklXwJpuuPmo8z_MJjHqk9vRvjbi7TrZunQ,204813
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+ biotite/sequence/align/kmeralphabet.c,sha256=O0uY2poLv7fmCdkwZHM9JGTZMPA58DKksGGbqLuBUwQ,1917858
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- biotite/sequence/phylo/upgma.cpython-310-darwin.so,sha256=sIGSTTNG2CuQjPuago46cjK43vJ4lt0sCLGY8q2FVLk,227592
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- biotite/structure/__init__.py,sha256=DWftBI_fZjYUsHFdXhZI9TjqXtxHtkehwKq-Yh97iao,5277
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- biotite/structure/bonds.cpython-310-darwin.so,sha256=kcCELzAh_QJqxtu7ltrN4JOMbbMVHbDSruw7jUgLnPU,583176
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+ biotite/structure/bonds.cpython-310-darwin.so,sha256=kXcf7r8HfS-SsJ6RmKIuBqED1OKexe_HYj1pDRhADXE,599688
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- biotite/structure/sasa.c,sha256=HAJjSq3eSXxt1BnsYF_o9WQKwksNrA6Zn9Hay6gEe_U,1327172
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- biotite/structure/dotbracket.py,sha256=HEE79LzPeKNW2DXmg0VLfNCs8xmdc1Wlj8kebPep1H8,6837
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@@ -1,5 +1,5 @@
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1
  Wheel-Version: 1.0
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- Generator: bdist_wheel (0.42.0)
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+ Generator: bdist_wheel (0.43.0)
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  Root-Is-Purelib: false
4
4
  Tag: cp310-cp310-macosx_11_0_arm64
5
5