biotite 1.0.1__cp311-cp311-macosx_11_0_arm64.whl → 1.1.0__cp311-cp311-macosx_11_0_arm64.whl

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Files changed (90) hide show
  1. biotite/application/dssp/app.py +13 -3
  2. biotite/application/localapp.py +34 -0
  3. biotite/application/muscle/app3.py +2 -15
  4. biotite/application/muscle/app5.py +2 -2
  5. biotite/application/util.py +1 -1
  6. biotite/application/viennarna/rnaplot.py +6 -2
  7. biotite/database/rcsb/query.py +6 -6
  8. biotite/database/uniprot/check.py +20 -15
  9. biotite/database/uniprot/download.py +1 -1
  10. biotite/database/uniprot/query.py +1 -1
  11. biotite/sequence/align/alignment.py +16 -3
  12. biotite/sequence/align/banded.cpython-311-darwin.so +0 -0
  13. biotite/sequence/align/banded.pyx +5 -5
  14. biotite/sequence/align/kmeralphabet.cpython-311-darwin.so +0 -0
  15. biotite/sequence/align/kmeralphabet.pyx +17 -0
  16. biotite/sequence/align/kmersimilarity.cpython-311-darwin.so +0 -0
  17. biotite/sequence/align/kmertable.cpython-311-darwin.so +0 -0
  18. biotite/sequence/align/kmertable.pyx +52 -42
  19. biotite/sequence/align/localgapped.cpython-311-darwin.so +0 -0
  20. biotite/sequence/align/localungapped.cpython-311-darwin.so +0 -0
  21. biotite/sequence/align/matrix.py +273 -55
  22. biotite/sequence/align/matrix_data/3Di.mat +24 -0
  23. biotite/sequence/align/matrix_data/PB.license +21 -0
  24. biotite/sequence/align/matrix_data/PB.mat +18 -0
  25. biotite/sequence/align/multiple.cpython-311-darwin.so +0 -0
  26. biotite/sequence/align/pairwise.cpython-311-darwin.so +0 -0
  27. biotite/sequence/align/permutation.cpython-311-darwin.so +0 -0
  28. biotite/sequence/align/selector.cpython-311-darwin.so +0 -0
  29. biotite/sequence/align/tracetable.cpython-311-darwin.so +0 -0
  30. biotite/sequence/alphabet.py +3 -0
  31. biotite/sequence/codec.cpython-311-darwin.so +0 -0
  32. biotite/sequence/graphics/color_schemes/3di_flower.json +48 -0
  33. biotite/sequence/graphics/color_schemes/pb_flower.json +2 -1
  34. biotite/sequence/graphics/colorschemes.py +44 -11
  35. biotite/sequence/phylo/nj.cpython-311-darwin.so +0 -0
  36. biotite/sequence/phylo/tree.cpython-311-darwin.so +0 -0
  37. biotite/sequence/phylo/upgma.cpython-311-darwin.so +0 -0
  38. biotite/sequence/profile.py +86 -4
  39. biotite/sequence/seqtypes.py +124 -3
  40. biotite/setup_ccd.py +197 -0
  41. biotite/structure/__init__.py +4 -3
  42. biotite/structure/alphabet/__init__.py +25 -0
  43. biotite/structure/alphabet/encoder.py +332 -0
  44. biotite/structure/alphabet/encoder_weights_3di.kerasify +0 -0
  45. biotite/structure/alphabet/i3d.py +110 -0
  46. biotite/structure/alphabet/layers.py +86 -0
  47. biotite/structure/alphabet/pb.license +21 -0
  48. biotite/structure/alphabet/pb.py +171 -0
  49. biotite/structure/alphabet/unkerasify.py +122 -0
  50. biotite/structure/atoms.py +129 -40
  51. biotite/structure/bonds.cpython-311-darwin.so +0 -0
  52. biotite/structure/bonds.pyx +72 -21
  53. biotite/structure/celllist.cpython-311-darwin.so +0 -0
  54. biotite/structure/charges.cpython-311-darwin.so +0 -0
  55. biotite/structure/geometry.py +60 -113
  56. biotite/structure/info/__init__.py +1 -0
  57. biotite/structure/info/atoms.py +13 -13
  58. biotite/structure/info/bonds.py +12 -6
  59. biotite/structure/info/ccd.py +125 -32
  60. biotite/structure/info/{ccd/components.bcif → components.bcif} +0 -0
  61. biotite/structure/info/groups.py +63 -17
  62. biotite/structure/info/masses.py +9 -6
  63. biotite/structure/info/misc.py +15 -21
  64. biotite/structure/info/standardize.py +3 -2
  65. biotite/structure/io/mol/sdf.py +41 -40
  66. biotite/structure/io/pdb/convert.py +2 -0
  67. biotite/structure/io/pdb/file.py +74 -3
  68. biotite/structure/io/pdb/hybrid36.cpython-311-darwin.so +0 -0
  69. biotite/structure/io/pdbqt/file.py +32 -32
  70. biotite/structure/io/pdbx/__init__.py +1 -0
  71. biotite/structure/io/pdbx/bcif.py +32 -8
  72. biotite/structure/io/pdbx/cif.py +72 -59
  73. biotite/structure/io/pdbx/component.py +9 -4
  74. biotite/structure/io/pdbx/compress.py +321 -0
  75. biotite/structure/io/pdbx/convert.py +194 -48
  76. biotite/structure/io/pdbx/encoding.cpython-311-darwin.so +0 -0
  77. biotite/structure/io/pdbx/encoding.pyx +98 -17
  78. biotite/structure/molecules.py +141 -141
  79. biotite/structure/sasa.cpython-311-darwin.so +0 -0
  80. biotite/structure/segments.py +1 -2
  81. biotite/structure/util.py +73 -1
  82. biotite/version.py +2 -2
  83. {biotite-1.0.1.dist-info → biotite-1.1.0.dist-info}/METADATA +3 -1
  84. {biotite-1.0.1.dist-info → biotite-1.1.0.dist-info}/RECORD +86 -76
  85. biotite/structure/info/ccd/README.rst +0 -8
  86. biotite/structure/info/ccd/amino_acids.txt +0 -1663
  87. biotite/structure/info/ccd/carbohydrates.txt +0 -1135
  88. biotite/structure/info/ccd/nucleotides.txt +0 -798
  89. {biotite-1.0.1.dist-info → biotite-1.1.0.dist-info}/WHEEL +0 -0
  90. {biotite-1.0.1.dist-info → biotite-1.1.0.dist-info}/licenses/LICENSE.rst +0 -0
@@ -1,8 +1,13 @@
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- biotite/version.py,sha256=IIj5MPQqf7H30zvHF3gsfSLSw1SsdlKYR9SngW-9GC8,411
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+ biotite-1.1.0.dist-info/RECORD,,
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+ biotite-1.1.0.dist-info/WHEEL,sha256=FADWsAbCknuFYRiPIqUqs7TwHvSgFIOpRdMEMMJW_gY,105
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+ biotite-1.1.0.dist-info/METADATA,sha256=AWoJEvD_xouBG2_P5lKh-FPZOZQ9C12cRsO8GsBMBfE,7224
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+ biotite-1.1.0.dist-info/licenses/LICENSE.rst,sha256=ZuNQuB65Dxf0rDB_5LxvA4SVQJBWxRZyvbjbvE-APWY,1534
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+ biotite/version.py,sha256=CqDGE4B1ZqZ-56mxeOFcXRTmlxrdOh4ayrjbcPjziE4,411
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  biotite/copyable.py,sha256=C7ycTQxqanxT0SmXhzy5OLp7NpZdNWHyokozdoVDGNA,1897
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  biotite/__init__.py,sha256=rL8ZyaCUjOrECEvRxyHj8MOMp4FHMJ8n6KKgrYf5OAQ,545
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  biotite/visualize.py,sha256=EYUBKgeNrkPI53f7L4T893NMmLWgBp07aO2XFcdpYTU,10012
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  biotite/file.py,sha256=TQLcN1FzEbEEOLdR0RUfHr9WPIkmULifHG_LoEWZV3w,6524
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+ biotite/setup_ccd.py,sha256=sWHyRm78imJybCzPu_W-gKR_itxrVwEEGJxMq6YlzIE,6051
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  biotite/database/error.py,sha256=3xyutl2nPzgBZqe5fpejOp6AQXAvtxO2hy_oWRrlcKI,410
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  biotite/database/__init__.py,sha256=C_7zQxecZAB_x-4F_3JtU86TnB2GuxQju2mwfnLLy1M,725
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  biotite/database/entrez/check.py,sha256=5ITmnDoV6-lmfxux-HpXCUjcnI0dyYBwr-mqGkIb5e0,1853
@@ -11,30 +16,30 @@ biotite/database/entrez/key.py,sha256=JS9GxvUMSYYmb2wU5uQduKUjITXRfY62aFyUH7_OMT
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  biotite/database/entrez/download.py,sha256=RsB1xgcVSY_fjM1v2CMGwjImWG5e5qFg4_pttdgBxq4,7376
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  biotite/database/entrez/__init__.py,sha256=-hAxLc_DdszhiCj6OO_jgSY-xmD05rC4urdUNHusr4s,388
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  biotite/database/entrez/dbnames.py,sha256=57WUYPlTtPRne74fypNgFnE0cl91_WSRwzkoQsGjR6Q,2620
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- biotite/database/uniprot/check.py,sha256=7ShClNBBHZkKw09Cewl4drr4C0we7oFGJGHBbgINt50,1292
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- biotite/database/uniprot/query.py,sha256=dXjrBTeqpfrVOSoHVN4vdbZYR4ZtNvZTf0v_WfVwi4k,7563
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- biotite/database/uniprot/download.py,sha256=MZan2nFyYWSWgFL-VU3MOJOwp6g9h25_65zFfBr-Kww,4320
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+ biotite/database/uniprot/check.py,sha256=TJeIGnPGVOEXrvn4V4EIJs0NEXnvWDfXDAgZzSs2evY,1373
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+ biotite/database/uniprot/query.py,sha256=XZHNAARmrJP2zDVrdL3kmRl-LK_rTPweIGseBogCcqU,7551
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+ biotite/database/uniprot/download.py,sha256=HmWrYpNzpSvGGZP26xk0nzAv4fwzhA8mDZ4moexWgc4,4308
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  biotite/database/pubchem/error.py,sha256=_-SE2w-Jx5HqL8ll5deiaXAKAeEPC0ysSG6F3Mm8AGA,713
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- biotite/database/rcsb/query.py,sha256=ztyNlUs72vwjdG3Ci1Mj6UTJb9yupcRray8pYogPbw8,32902
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+ biotite/database/rcsb/query.py,sha256=DAXZJbI8lUey80MuA1QNetqv3MgqaAaY3jM9MhrjrTg,32919
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- biotite/application/util.py,sha256=zDxqVUWcINdTgnLMdC004GXygIUeYWSemwEALk8xrGo,2095
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- biotite/application/localapp.py,sha256=uvktgVp67gAyus4LR6dXjEc23y8M5n_K5e-ncWzwx-c,9286
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+ biotite/application/util.py,sha256=8iReyUmCizsbhkUv1t5QKx5tH9M101ebKy4EnviP2v4,2111
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+ biotite/application/localapp.py,sha256=JeiqQxP9JgV_kCaYXi14I_cfsxZZDEieymNaN_5sKqw,10270
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  biotite/application/webapp.py,sha256=ysKcsdAPlOZVMq3aCHVD8VdGyrrFjEDklMre6aytSTs,2161
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  biotite/application/dssp/__init__.py,sha256=lUf-A2rJzPLJYZQZGpZUt7HtA0M59KaX6zQSCrkhfF4,323
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- biotite/application/dssp/app.py,sha256=zhuHcUihTz9b9iOcYJ8ROAPYu-_0gW61d5fEXle2fHI,4840
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+ biotite/application/dssp/app.py,sha256=tHoG8uFmX8WaBHm0Fhjc7D0NXEaMa-zkLvwFzyP4FQk,5323
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  biotite/application/viennarna/rnaalifold.py,sha256=DmsHVi18izXS0ee6FN6MfgrCEScw9v9qSvkGOjHs8IU,10608
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- biotite/application/viennarna/rnaplot.py,sha256=IPZ-AOMwblQHoF1Y6xBtN84RqWfDMkMpn8Kiws-7w4E,6327
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+ biotite/application/viennarna/rnaplot.py,sha256=Z8TdKvd3mYAdUOdPLdsY10aeHVDsoXKJxsiChWkfjy8,6416
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@@ -49,20 +54,20 @@ biotite/application/mafft/__init__.py,sha256=VQPqkbQPAvGePLTb-Kgd1exMxDT5onbab34
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- biotite/application/muscle/app3.py,sha256=-T6AmkGlBE0EAxp3ZG--tvcxUVBTkBdr7W5qzUrDTXE,8085
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+ biotite/application/muscle/app3.py,sha256=C-W7MOHjwfb4ioKtVeVSAOD9sbO58bCdG8rRhy_vxzU,7613
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- biotite/application/muscle/app5.py,sha256=cjK26uAcL3dblyxa8WzfJE8FXzo3FZ0p5jn8ttu8YNc,4426
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- biotite/sequence/codec.cpython-311-darwin.so,sha256=KJmXuqjTafzHe6YwNfAowzPROgs6Bz-QKwmbKCGm3ic,285816
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+ biotite/application/muscle/app5.py,sha256=9h7kszwf0cr_z9xaWsMi2UKxYMK8Fwo_5sGyGTvmoN8,4435
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+ biotite/sequence/codec.cpython-311-darwin.so,sha256=tm4srsqNWSyuZpenNcHllNaqohVrMJ1CYtK8jhCtBVI,285816
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- biotite/sequence/profile.py,sha256=VtRfHP3f4Ymw7tgV5wPvde22nH1KwOkkKXToHLkbl5Q,17126
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+ biotite/sequence/profile.py,sha256=ZiCilbHx43SYvm9bDkoHDu5_-V3T5xllRZw26pTmZ-E,19375
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- biotite/sequence/seqtypes.py,sha256=zdj3fFkb_EDB0T4rqQuq-ErtX6TcFiP8kZ0tWINibnI,19346
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+ biotite/sequence/seqtypes.py,sha256=OvOOhWzoRCXpgXM2is6T06RV9etxLeFoLErokWuc60c,23093
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- biotite/sequence/alphabet.py,sha256=OiUxnsbTaxuDjAiB96sVHYTOqG3XvwF5ceJ3tvViqh4,17190
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+ biotite/sequence/alphabet.py,sha256=IqZnJZtUku9HPcRwx8ta7dRaK7knmoNW1quMcf-2ZAs,17245
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- biotite/sequence/align/matrix.py,sha256=6N0b6j1MOBrFMnSdX83sWZqGH0e5_dFfIVEhGglbSBI,12720
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+ biotite/sequence/align/matrix.py,sha256=XQAdUhlA5suO9MkPhGeqXMcfxB-nD71Sybk1P_ySVP4,22103
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+ biotite/sequence/align/kmeralphabet.cpython-311-darwin.so,sha256=HLcEe9o_9VsCSPTvng335V68zfb_-CasKHA86mbnnh4,420032
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- biotite/sequence/align/kmertable.cpython-311-darwin.so,sha256=G7gKEHoTAodmRX_eaUPoLYRpCYm8c9YsaaFjqZ4lxcU,727968
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- biotite/sequence/align/alignment.py,sha256=XxFE0tdH37oiWcxfcbPYt25d2S3MePan7RY6fl8noP0,21351
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+ biotite/sequence/align/localungapped.cpython-311-darwin.so,sha256=K8Ta6FxKWUwF0o0nPn3yGuOxXEVK8U07NNCOdquzmHU,306320
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+ biotite/sequence/align/matrix_data/PB.license,sha256=OkDCfXO06BfooLXYC3iF7LXXB_Uqqex1B2gjUEFdUZI,1091
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+ biotite/sequence/graphics/color_schemes/pb_flower.json,sha256=nZRuvOdLmtSXZKNk2jZOuXV6utQAxa4oK7E36NqlYr8,676
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+ biotite/sequence/phylo/nj.cpython-311-darwin.so,sha256=qyTnATk8T2WMvkk74I9kMKTnLYpDW1j3AaElqhBv-6w,232584
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+ biotite/sequence/phylo/tree.cpython-311-darwin.so,sha256=6kmFR2zceDdMPL2kbQ4FTBo8eDi4Zvv9RFAxaCr558U,287832
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+ biotite/sequence/phylo/upgma.cpython-311-darwin.so,sha256=X9Fe1vggJbg6J0ga3n9wq37gvQkHRd97RAO3WlVrUu4,212680
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+ biotite/structure/sasa.cpython-311-darwin.so,sha256=fAezfX3cs3jBrGmnL6gCxuDMPettJ-mLVliu6Hdt9Is,272408
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- biotite/structure/segments.py,sha256=_yotEX4cr9WbxHdezLmoak5M3306PZZmPAxcO-tqSHU,5546
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+ biotite/structure/util.py,sha256=ywK8N5Po74uwTim2KuXOFIh5ivV0_pCc1W1oiZT_9sA,4956
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- biotite/structure/__init__.py,sha256=r2CR-UtCLVqbAygpKCri0pXD1FCe2M9wZSOi1Szp700,5324
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+ biotite/structure/celllist.cpython-311-darwin.so,sha256=Fe0RSOrPnfTrvLNYE1lZeN7rDk8Iif3nYJiAokQdxbQ,315952
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+ biotite/structure/__init__.py,sha256=VSJMdPML_2MJPcSnmfRCyAcIpFlJRN8MLrHpj7RqQQ4,5449
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+ biotite/structure/bonds.cpython-311-darwin.so,sha256=2LfM2NaCYGKe8rtNrxEid4rb2cyemMVTqG19RuMMb9s,593832
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- biotite/structure/molecules.py,sha256=gkOSUTkIf1csP_6vDuxBhfJjIJWx-9xf_dW6dO7vFPY,15504
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+ biotite/structure/geometry.py,sha256=U7xtFwM6OTB0sjgyN3jhxPTXQn6_NmwW6ueNsdc6Zn4,23423
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+ biotite/structure/molecules.py,sha256=dQ1Ad7_rX8HRpEHfIhfLWq1-ydalpjwPEPHrEtDPBy4,15504
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+ biotite/structure/bonds.pyx,sha256=ILmU-8m_3yj_ZBMhMvS4Z5hl7hbugyDnzP20lnH6-sk,69546
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+ biotite/structure/atoms.py,sha256=ZcCvMUjBVGjdJuwqMrXXTjgZYQozWPRUPXvqnJyofao,50458
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+ biotite/structure/charges.cpython-311-darwin.so,sha256=W-IyaAZBFESKqUCqRT-6uizpyFlBP4e44yGIJwpy6bk,276592
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- biotite/structure/io/pdbx/cif.py,sha256=Lg9BjYiKLni76J3gqeKiwWgqA7tSVxXuja8kUiK0A8g,34455
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+ biotite/structure/io/pdbx/convert.py,sha256=HdgQpVRqE_q99IsjnAIbvL8PUE5dRt1PYscFmvBp6F8,65635
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+ biotite/structure/io/pdbx/compress.py,sha256=-v-lpJDxeEyYtXK3tGwQFwqm73355ZocT4U6L1bZcmk,11800
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+ biotite/structure/io/pdbx/component.py,sha256=L07unwDqSrNtlCAYSjTbm3Ve8rLt_rT3K2f2-zUNP_o,8240
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@@ -292,31 +302,31 @@ biotite/structure/io/mol/convert.py,sha256=sj7V7pdBlGQAAaXl7fAVf8JZC4Fd-z0gjne_0
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+ biotite/structure/io/mol/sdf.py,sha256=bAfypU7QBrP4DhHDf9Qi5eKGHU_bjC4Ox0xHSlYuPxQ,32314
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+ biotite/structure/io/pdb/convert.py,sha256=xuodAbfXe3BOuETPhV0x3D1ogJwaba9KFXr4mWuzNqo,10720
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- biotite/structure/info/ccd/README.rst,sha256=sfFRGesjpATIp5S8kiEV7cr-Jb51fWLGT4KypmzsoPM,342
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+ biotite/structure/info/standardize.py,sha256=hWsxKSo7xdiGRyOoQcay0mslPTtb9cQuQds5IsWG8Xg,7759
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+ biotite/structure/info/bonds.py,sha256=6pXAZPeKPL2pwFi5fhSyTwh_gd5fToIgvwguGffrE-0,4644
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+ biotite/structure/info/masses.py,sha256=HOdaeFZkd5LSrl00025S1MwXT7im8V-s0bU54tr1te8,4555
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+ biotite/structure/info/ccd.py,sha256=EBSqvzgIXl7U5wxSVOFPSaLQLBRP2E_mUVXEwsRyOO4,5853
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- biotite-1.0.1.dist-info/RECORD,,
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- biotite-1.0.1.dist-info/METADATA,sha256=lnwl1IjHDLJ5EVhHYSUQplx3-4Ql4gbbezrkspTCRK8,7159
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- biotite-1.0.1.dist-info/licenses/LICENSE.rst,sha256=ZuNQuB65Dxf0rDB_5LxvA4SVQJBWxRZyvbjbvE-APWY,1534
@@ -1,8 +0,0 @@
1
- These files are based on the
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- `Chemical Component Dictionary <https://www.wwpdb.org/data/ccd>`_
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- and were created using ``setup_ccd.py``.
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-
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- To keep the size of the repository small, the original commit should be
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- rewritten, if the formats of the affected files are compatible with the
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- original ones.
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- The name of the commit is ``Add CCD dataset``.