biotite 0.39.0__cp312-cp312-win_amd64.whl → 0.41.0__cp312-cp312-win_amd64.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.cp312-win_amd64.pyd +0 -0
  9. biotite/sequence/align/cigar.py +60 -15
  10. biotite/sequence/align/kmeralphabet.c +241 -220
  11. biotite/sequence/align/kmeralphabet.cp312-win_amd64.pyd +0 -0
  12. biotite/sequence/align/kmersimilarity.c +213 -194
  13. biotite/sequence/align/kmersimilarity.cp312-win_amd64.pyd +0 -0
  14. biotite/sequence/align/kmertable.cp312-win_amd64.pyd +0 -0
  15. biotite/sequence/align/kmertable.cpp +231 -203
  16. biotite/sequence/align/localgapped.c +256 -235
  17. biotite/sequence/align/localgapped.cp312-win_amd64.pyd +0 -0
  18. biotite/sequence/align/localungapped.c +233 -212
  19. biotite/sequence/align/localungapped.cp312-win_amd64.pyd +0 -0
  20. biotite/sequence/align/multiple.c +253 -232
  21. biotite/sequence/align/multiple.cp312-win_amd64.pyd +0 -0
  22. biotite/sequence/align/pairwise.c +272 -251
  23. biotite/sequence/align/pairwise.cp312-win_amd64.pyd +0 -0
  24. biotite/sequence/align/permutation.c +213 -194
  25. biotite/sequence/align/permutation.cp312-win_amd64.pyd +0 -0
  26. biotite/sequence/align/selector.c +215 -195
  27. biotite/sequence/align/selector.cp312-win_amd64.pyd +0 -0
  28. biotite/sequence/align/tracetable.c +213 -193
  29. biotite/sequence/align/tracetable.cp312-win_amd64.pyd +0 -0
  30. biotite/sequence/annotation.py +2 -2
  31. biotite/sequence/codec.c +233 -212
  32. biotite/sequence/codec.cp312-win_amd64.pyd +0 -0
  33. biotite/sequence/io/fasta/convert.py +27 -24
  34. biotite/sequence/phylo/nj.c +213 -194
  35. biotite/sequence/phylo/nj.cp312-win_amd64.pyd +0 -0
  36. biotite/sequence/phylo/tree.c +225 -200
  37. biotite/sequence/phylo/tree.cp312-win_amd64.pyd +0 -0
  38. biotite/sequence/phylo/upgma.c +213 -194
  39. biotite/sequence/phylo/upgma.cp312-win_amd64.pyd +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.cp312-win_amd64.pyd +0 -0
  44. biotite/structure/celllist.c +215 -195
  45. biotite/structure/celllist.cp312-win_amd64.pyd +0 -0
  46. biotite/structure/charges.c +1050 -1099
  47. biotite/structure/charges.cp312-win_amd64.pyd +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.cp312-win_amd64.pyd +0 -0
  71. biotite/structure/io/mmtf/convertfile.c +215 -195
  72. biotite/structure/io/mmtf/convertfile.cp312-win_amd64.pyd +0 -0
  73. biotite/structure/io/mmtf/decode.c +223 -202
  74. biotite/structure/io/mmtf/decode.cp312-win_amd64.pyd +0 -0
  75. biotite/structure/io/mmtf/encode.c +213 -194
  76. biotite/structure/io/mmtf/encode.cp312-win_amd64.pyd +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.cp312-win_amd64.pyd +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.cp312-win_amd64.pyd +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.cp312-win_amd64.pyd +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
@@ -1,6 +1,6 @@
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- biotite/__init__.py,sha256=owozDFc8SQWwuheiCCYOy-yH3_j8q-gi9NGQU1qNqoI,543
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+ biotite/__init__.py,sha256=Ik4G4g6cxAnWqDNPfy8RfXVnO39z1jyD5QxOXwNKXng,541
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  biotite/copyable.py,sha256=bS6JvqiG2G-8Kav7hzJb2mhO0mSpgjFvm_LD_t9dTLA,2042
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- biotite/file.py,sha256=M7FlQdNOUjDOBjkLMrzPq-xljwEFe93jFCLrFV6rprw,7578
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+ biotite/file.py,sha256=Hu4NPQOgTtgt10fgRSOaD92Ur2rBMUUBW-fOniFUsJw,7680
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  biotite/temp.py,sha256=zROAfIdwaqso8_cvpVkCM37LNtzpke-XIoidHZkDnuY,2130
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  biotite/visualize.py,sha256=yuQJEwZhfbXPR8tWKUywusP1puFlLc_DAbctY_nCrhM,10092
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  biotite/application/__init__.py,sha256=k1y1IgbK_vZJdHbQt4cgNgR1auc-riGcjrb5rkhyQuQ,1778
@@ -17,7 +17,7 @@ biotite/application/blast/webapp.py,sha256=J_uRQMFMdCOyGP-kEaXRNLgDHopUU68Wcuru5
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  biotite/application/clustalo/__init__.py,sha256=11hGCckaAM6MOv9krf585L5-7JAgRMJv2bxv3UlrgAQ,336
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  biotite/application/clustalo/app.py,sha256=hUA_bFHf_5M-Ath6brNC4-BzI0fdWS04AhDE_pV7M_U,8068
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  biotite/application/dssp/__init__.py,sha256=ILnVuoQhzPQRXDyDVVu2_I4xCejdRtQY8PbsM1UExos,333
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- biotite/application/dssp/app.py,sha256=l9J7VxfXP5WlpoCa-GZiNT1Vv5Tsyt73IwdbtsVkMd0,5081
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+ biotite/application/dssp/app.py,sha256=g2z5u8bty5NxVNufaYavBECg65UlqWpSn98BShblxFg,4980
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  biotite/application/mafft/__init__.py,sha256=AtmjXcE6WsWc8JxbcmUtIHDqPBh8cH1XTZrxWlEihx8,325
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  biotite/application/mafft/app.py,sha256=YUuKdY7ELYQUfzO6CZ6TkqDKP3WDx_nyggVaBbkKASQ,3622
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  biotite/application/muscle/__init__.py,sha256=22UWh76stefAwlwMayawfD9kJTjlsXdUfgrsnVze8Bw,349
@@ -41,12 +41,12 @@ biotite/database/entrez/download.py,sha256=Ieqx9Rx_A36RZiEMzuY1pw8CXEnofHguLQ9qR
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  biotite/database/entrez/key.py,sha256=XSaqJT7IhbGI1UUZNmgbu0elKJ9KWRvxHhOS6aw8QhI,1154
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  biotite/database/entrez/query.py,sha256=n55TM0yhJVhywTA60o159_GDrnff3kfxXrS5MbrE76o,7245
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  biotite/database/pubchem/__init__.py,sha256=pTsYwm9pQYHTVFmkVJC0qZkN0cxl21ZwT5KqIR_qpuQ,688
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- biotite/database/pubchem/download.py,sha256=6BC3p9lM6dF-AXc34LlkrI04AgUQAT_ZAG1b8jutLks,10377
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+ biotite/database/pubchem/download.py,sha256=Y15plkcYOJCJOY7-kxGd_xoFs7xEscDLzj-INkFggxM,10257
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  biotite/database/pubchem/error.py,sha256=rC91vT5WHPwdanldwLMJWUrYkdFDCZkjCiEHy_WpDZc,730
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- biotite/database/pubchem/query.py,sha256=JhmrlulVF0FAFf92fmCipXkMALqTZgv9EV93pDcDxvs,27267
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+ biotite/database/pubchem/query.py,sha256=1yvLR_wYtT-1ywij7wW8JIM7ohj2qO8ux7flu4PLOVY,27252
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  biotite/database/pubchem/throttle.py,sha256=GK-x6_zV7gJ3gUyxEUSbO8YbT5J6Oj3XIB5zs5ZoU1c,3643
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  biotite/database/rcsb/__init__.py,sha256=qb0x-Z4npqOyGi5nY5A-66xXb7woPSy1M2d_jVadRj4,343
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- biotite/database/rcsb/download.py,sha256=aZkP5KrrEChhhZgOv-PKnAiVmfbVBxRTI-lJrRLutL8,5949
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+ biotite/database/rcsb/download.py,sha256=ZlbYbAvCsri4NnpDvaLeCSTJUSlz6etQOExd_301rN0,6163
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  biotite/database/rcsb/query.py,sha256=CzV9YOujbyjmIv-2OuLVJN3iHC4WiOAaNcZfnPC7muc,34023
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  biotite/database/uniprot/__init__.py,sha256=0U1mt1nphhPZomlauOeMEVDfFx-6Npyi2eGsf6ztH6E,347
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  biotite/database/uniprot/check.py,sha256=wmxqqAV9NkEHlC4st4uP9yqhrjJ26uFQfuJM1ItFqIk,1278
@@ -54,9 +54,9 @@ biotite/database/uniprot/download.py,sha256=MGxeS3DwSIn8WUur1-hOFEKgr4tgKZLmDdTc
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  biotite/database/uniprot/query.py,sha256=283jqn5qr_Lfsi5oUQ-LkK5Cutauy8kDih26rZdkEzg,7099
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  biotite/sequence/__init__.py,sha256=K2I_Ds-pEmY25pEbzrIKCUMt9De2pPOG-hoMfsxn8nQ,3106
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  biotite/sequence/alphabet.py,sha256=-f1p9hVGEgFbjawce2J3Ybug5VY2hkZiN3gPujeYStU,18350
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- biotite/sequence/annotation.py,sha256=fuhMCjQ_MBkVyTyx4nU_VaGRgVr-u448KZ2G8Q_CVgY,30615
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- biotite/sequence/codec.c,sha256=cKplAG5Vvl3HNucSyymCR9th9v8ChjFIlPix5QOp2pY,1528304
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- biotite/sequence/codec.cp312-win_amd64.pyd,sha256=3gWOdpqKYI2tJRc_a0rV6krB4_pZM6YG4JsBjKQn5gg,249856
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+ biotite/sequence/annotation.py,sha256=U1-vAsQvF02eazhEE0qqujBSkTv1_jiPrjSkoU8LY88,30575
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+ biotite/sequence/codec.c,sha256=UNq8JS6SrqYoq37dCO_fJ8xA9rh4ZR3qM4p2aYK1P6U,1528672
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+ biotite/sequence/codec.cp312-win_amd64.pyd,sha256=TL-MVUJlMlE9y78S1wj0yS6j7r96sxGQvcZREvG6C9o,249856
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- biotite/sequence/align/banded.cp312-win_amd64.pyd,sha256=z2aXycSKXfOFUHdFQkB4PsHTKjvYnfbIZl59KE4NvMs,503296
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+ biotite/sequence/align/banded.c,sha256=J8FddOqr0oy98ElShIo52eJzdHWjOZ13WCKYes2Q6lc,2578219
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+ biotite/sequence/align/banded.cp312-win_amd64.pyd,sha256=lLt-n4_CENibo-29Vle_n1It9XAI4uwpzBFzVkSSSDE,503296
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- biotite/sequence/align/cigar.py,sha256=jx5Str7TTIfRPZwvIk-JLE8_cueVMoobokAweq5TUv4,13303
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- biotite/sequence/align/kmeralphabet.c,sha256=StvTZRZGys4_HZ6SBax2Oxcp6znodzdRBlul-0orQa4,1912290
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- biotite/sequence/align/kmeralphabet.cp312-win_amd64.pyd,sha256=glooEI0WbeQvCIyv7Z2vgB8aMELDLoTuIidpAXR7C-o,307712
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- biotite/sequence/align/kmersimilarity.c,sha256=k8Q9js48YfU44w7MVHyAYARafYU957B8CQz1KGagB3U,1254765
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- biotite/sequence/align/kmersimilarity.cp312-win_amd64.pyd,sha256=QLhfhkov7i0bgxmnpNs2QMAreMuHiaIDyPRUObtX7WA,175104
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- biotite/sequence/align/kmertable.cp312-win_amd64.pyd,sha256=QikfOl9Pjs99yfvU-npozAzczDorB_-wp9r2znRIBWU,590336
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- biotite/sequence/align/kmertable.cpp,sha256=IPtq_xmyOiNr9snv-ztx6jtVB5_flZwNr_PJP91Dp6Y,3032261
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- biotite/sequence/align/localgapped.c,sha256=icGuD7je5krpC0bm_K2ByN5JYYkNMMurytmBLfasS_E,4598730
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- biotite/sequence/align/localgapped.cp312-win_amd64.pyd,sha256=9Fq7Nghmkc5Y-obtp9Mk9iUt94XEAe0YEP6KvyCFpvQ,960512
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- biotite/sequence/align/localungapped.c,sha256=Gd3NlS4MgPCluffxpo_Mbfxag5pspL8DWJiTHmFXKz8,1605157
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- biotite/sequence/align/localungapped.cp312-win_amd64.pyd,sha256=Y9ZfLoW5oV1z1Txm5h7UawTV25doFzqkVojkHc56gU8,262144
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+ biotite/sequence/align/cigar.py,sha256=HNVubK3eESGrlYX40Ks80KHVIniKxhLofsts5PVcgJg,15080
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+ biotite/sequence/align/kmeralphabet.c,sha256=nLvMpS6WKwCt7w5XlDB9O0pwYywxq-OXqGwRO5rAedU,1912434
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+ biotite/sequence/align/kmeralphabet.cp312-win_amd64.pyd,sha256=OozTKes3LV3RITsIjUXPiCm6sXTzL52pNJAV_isidz0,307712
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+ biotite/sequence/align/kmersimilarity.c,sha256=j6iuXMEIPsUk6phV8ZrzTCV_UlHDBjimwA5J0dzpexs,1254931
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+ biotite/sequence/align/kmersimilarity.cp312-win_amd64.pyd,sha256=KemwBS_x8KEMYlGDoE9q29WUj6F_tEKucpGiYfI-Shg,175104
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+ biotite/sequence/align/kmertable.cp312-win_amd64.pyd,sha256=D1kWO4zk7yLnSeE1xiu9FcweiAKpP1LCceCf6ye_I20,590336
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+ biotite/sequence/align/kmertable.cpp,sha256=vVgoXfsMn2UEyJGY7vsC9A_-FLULTiGapFPrLKJRVgo,3032513
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+ biotite/sequence/align/localgapped.c,sha256=O13_yMl8IwnOapH4jPHryRtFzkmj3gWFfh9KCZWqRZA,4599281
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+ biotite/sequence/align/localgapped.cp312-win_amd64.pyd,sha256=wBhtADms5Nx9Nb8tMO3aavw7CesnLIQuJdil3KI7lPE,960512
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+ biotite/sequence/align/localungapped.c,sha256=4iuK9JO0ZS23ic7DCH83gSrc7pd7EAW26ojSH42pEOI,1605525
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+ biotite/sequence/align/localungapped.cp312-win_amd64.pyd,sha256=D4UpN1PomThggTBPni-adOV0yI3nT6wJj6eKchI2uaM,262144
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+ biotite/sequence/align/tracetable.c,sha256=0E4NJTMfaF_YbLPM1qUAYZ8v91JV1toYaw2RbF_a-n4,1218598
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+ biotite/sequence/phylo/upgma.c,sha256=OlpaNC8k6cseOOfN0_bNTZfTGQ-4Fm-s1JabM2xZPzw,1170923
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+ biotite/structure/charges.c,sha256=ZpcJnZZ7DnrqAueTL7vXgsuHBGx5FzscCTBJsHe4O4E,1409889
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+ biotite/structure/info/atoms.py,sha256=ScWweOXKeLhbOPtxVSYTT4ySfQG6ESAWd-7sOTpLQb0,2650
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+ biotite/structure/info/bonds.py,sha256=c-DyaOIkcB-DMpeNEBb1uksnjbURs9Du4y-EDwA227Y,4796
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+ biotite/structure/info/ccd.py,sha256=FF0pWqKIto3PY7WPbLMHFFi7XgXCyi0GE7LVx-OZz1A,2848
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- biotite/structure/info/standardize.py,sha256=SFvPJnwsLR5-DuEzaahbp8_n_MO72OxexizG3kpyW9c,7763
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- biotite/structure/io/__init__.py,sha256=IfGhY7fMriL1we3yuHyJJnGSTaHzzEo00z4ioZVubKg,1152
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+ biotite/structure/info/standardize.py,sha256=nghv0HozXDVx4lMCcCEUue460kM2EH5_KWgVEt0atBI,7967
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+ biotite/structure/info/ccd/README.rst,sha256=GeRC_rNZkw9mmGBjSwiy6pgyzzYZEPh0IX5pMIjCruQ,349
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+ biotite/structure/info/ccd/amino_acids.txt,sha256=l1yE8BcddZ8aJtMhDr0wfn_zRHy-am39xuMm80DIsuA,8332
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+ biotite/structure/info/ccd/carbohydrates.txt,sha256=R6WD5xRqmmiYAQp6QrdtlSBF6IBVC4BeMPPl5keEMeA,5679
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+ biotite/structure/info/ccd/components.bcif,sha256=xgvErxils9GNg5s0sGI33B7w4lWeUBZRksPer3japnE,35649254
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  Tag: cp312-cp312-win_amd64
5
5