biotite 1.1.0__cp312-cp312-macosx_11_0_arm64.whl → 1.2.0__cp312-cp312-macosx_11_0_arm64.whl

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Files changed (155) hide show
  1. biotite/application/application.py +3 -3
  2. biotite/application/autodock/app.py +1 -1
  3. biotite/application/blast/webapp.py +1 -1
  4. biotite/application/clustalo/app.py +1 -1
  5. biotite/application/localapp.py +2 -2
  6. biotite/application/msaapp.py +10 -10
  7. biotite/application/muscle/app3.py +3 -3
  8. biotite/application/muscle/app5.py +3 -3
  9. biotite/application/sra/app.py +0 -5
  10. biotite/application/util.py +21 -1
  11. biotite/application/viennarna/rnaalifold.py +8 -8
  12. biotite/application/viennarna/rnaplot.py +3 -1
  13. biotite/application/viennarna/util.py +1 -1
  14. biotite/application/webapp.py +1 -1
  15. biotite/database/afdb/__init__.py +12 -0
  16. biotite/database/afdb/download.py +191 -0
  17. biotite/database/entrez/dbnames.py +10 -0
  18. biotite/database/entrez/download.py +9 -10
  19. biotite/database/entrez/key.py +1 -1
  20. biotite/database/entrez/query.py +5 -4
  21. biotite/database/pubchem/download.py +6 -6
  22. biotite/database/pubchem/error.py +10 -0
  23. biotite/database/pubchem/query.py +12 -23
  24. biotite/database/rcsb/download.py +3 -2
  25. biotite/database/rcsb/query.py +2 -3
  26. biotite/database/uniprot/check.py +2 -2
  27. biotite/database/uniprot/download.py +2 -5
  28. biotite/database/uniprot/query.py +3 -4
  29. biotite/file.py +14 -2
  30. biotite/interface/__init__.py +19 -0
  31. biotite/interface/openmm/__init__.py +16 -0
  32. biotite/interface/openmm/state.py +93 -0
  33. biotite/interface/openmm/system.py +227 -0
  34. biotite/interface/pymol/__init__.py +198 -0
  35. biotite/interface/pymol/cgo.py +346 -0
  36. biotite/interface/pymol/convert.py +185 -0
  37. biotite/interface/pymol/display.py +267 -0
  38. biotite/interface/pymol/object.py +1226 -0
  39. biotite/interface/pymol/shapes.py +178 -0
  40. biotite/interface/pymol/startup.py +169 -0
  41. biotite/interface/rdkit/__init__.py +15 -0
  42. biotite/interface/rdkit/mol.py +490 -0
  43. biotite/interface/version.py +71 -0
  44. biotite/interface/warning.py +19 -0
  45. biotite/sequence/align/__init__.py +0 -4
  46. biotite/sequence/align/alignment.py +33 -11
  47. biotite/sequence/align/banded.cpython-312-darwin.so +0 -0
  48. biotite/sequence/align/banded.pyx +21 -21
  49. biotite/sequence/align/cigar.py +2 -2
  50. biotite/sequence/align/kmeralphabet.cpython-312-darwin.so +0 -0
  51. biotite/sequence/align/kmeralphabet.pyx +2 -2
  52. biotite/sequence/align/kmersimilarity.cpython-312-darwin.so +0 -0
  53. biotite/sequence/align/kmertable.cpython-312-darwin.so +0 -0
  54. biotite/sequence/align/kmertable.pyx +6 -6
  55. biotite/sequence/align/localgapped.cpython-312-darwin.so +0 -0
  56. biotite/sequence/align/localgapped.pyx +47 -47
  57. biotite/sequence/align/localungapped.cpython-312-darwin.so +0 -0
  58. biotite/sequence/align/localungapped.pyx +10 -10
  59. biotite/sequence/align/matrix.py +12 -3
  60. biotite/sequence/align/multiple.cpython-312-darwin.so +0 -0
  61. biotite/sequence/align/pairwise.cpython-312-darwin.so +0 -0
  62. biotite/sequence/align/pairwise.pyx +35 -35
  63. biotite/sequence/align/permutation.cpython-312-darwin.so +0 -0
  64. biotite/sequence/align/selector.cpython-312-darwin.so +0 -0
  65. biotite/sequence/align/selector.pyx +2 -2
  66. biotite/sequence/align/statistics.py +1 -1
  67. biotite/sequence/align/tracetable.cpython-312-darwin.so +0 -0
  68. biotite/sequence/alphabet.py +2 -2
  69. biotite/sequence/annotation.py +19 -13
  70. biotite/sequence/codec.cpython-312-darwin.so +0 -0
  71. biotite/sequence/codon.py +1 -2
  72. biotite/sequence/graphics/alignment.py +25 -39
  73. biotite/sequence/graphics/dendrogram.py +4 -2
  74. biotite/sequence/graphics/features.py +2 -2
  75. biotite/sequence/graphics/logo.py +10 -12
  76. biotite/sequence/io/fasta/convert.py +1 -2
  77. biotite/sequence/io/fasta/file.py +1 -1
  78. biotite/sequence/io/fastq/file.py +3 -3
  79. biotite/sequence/io/genbank/file.py +3 -3
  80. biotite/sequence/io/genbank/sequence.py +2 -0
  81. biotite/sequence/io/gff/convert.py +1 -1
  82. biotite/sequence/io/gff/file.py +1 -2
  83. biotite/sequence/phylo/nj.cpython-312-darwin.so +0 -0
  84. biotite/sequence/phylo/tree.cpython-312-darwin.so +0 -0
  85. biotite/sequence/phylo/upgma.cpython-312-darwin.so +0 -0
  86. biotite/sequence/profile.py +19 -25
  87. biotite/sequence/search.py +0 -1
  88. biotite/sequence/seqtypes.py +12 -5
  89. biotite/sequence/sequence.py +1 -2
  90. biotite/structure/__init__.py +2 -0
  91. biotite/structure/alphabet/i3d.py +1 -2
  92. biotite/structure/alphabet/pb.py +1 -2
  93. biotite/structure/alphabet/unkerasify.py +8 -2
  94. biotite/structure/atoms.py +35 -27
  95. biotite/structure/basepairs.py +26 -26
  96. biotite/structure/bonds.cpython-312-darwin.so +0 -0
  97. biotite/structure/bonds.pyx +8 -5
  98. biotite/structure/box.py +19 -21
  99. biotite/structure/celllist.cpython-312-darwin.so +0 -0
  100. biotite/structure/celllist.pyx +83 -67
  101. biotite/structure/chains.py +5 -37
  102. biotite/structure/charges.cpython-312-darwin.so +0 -0
  103. biotite/structure/compare.py +420 -13
  104. biotite/structure/density.py +1 -1
  105. biotite/structure/dotbracket.py +27 -28
  106. biotite/structure/filter.py +8 -8
  107. biotite/structure/geometry.py +15 -15
  108. biotite/structure/hbond.py +17 -19
  109. biotite/structure/info/atoms.py +11 -2
  110. biotite/structure/info/ccd.py +0 -2
  111. biotite/structure/info/components.bcif +0 -0
  112. biotite/structure/info/groups.py +0 -3
  113. biotite/structure/info/misc.py +0 -1
  114. biotite/structure/info/radii.py +92 -22
  115. biotite/structure/info/standardize.py +1 -2
  116. biotite/structure/integrity.py +4 -6
  117. biotite/structure/io/general.py +2 -2
  118. biotite/structure/io/gro/file.py +8 -9
  119. biotite/structure/io/mol/convert.py +1 -1
  120. biotite/structure/io/mol/ctab.py +33 -28
  121. biotite/structure/io/mol/mol.py +1 -1
  122. biotite/structure/io/mol/sdf.py +39 -13
  123. biotite/structure/io/pdb/convert.py +2 -3
  124. biotite/structure/io/pdb/file.py +11 -22
  125. biotite/structure/io/pdb/hybrid36.cpython-312-darwin.so +0 -0
  126. biotite/structure/io/pdbqt/file.py +4 -4
  127. biotite/structure/io/pdbx/bcif.py +22 -7
  128. biotite/structure/io/pdbx/cif.py +20 -7
  129. biotite/structure/io/pdbx/component.py +6 -0
  130. biotite/structure/io/pdbx/compress.py +2 -2
  131. biotite/structure/io/pdbx/convert.py +222 -33
  132. biotite/structure/io/pdbx/encoding.cpython-312-darwin.so +0 -0
  133. biotite/structure/io/trajfile.py +9 -6
  134. biotite/structure/io/util.py +38 -0
  135. biotite/structure/mechanics.py +0 -1
  136. biotite/structure/molecules.py +0 -15
  137. biotite/structure/pseudoknots.py +7 -13
  138. biotite/structure/repair.py +2 -4
  139. biotite/structure/residues.py +13 -24
  140. biotite/structure/rings.py +335 -0
  141. biotite/structure/sasa.cpython-312-darwin.so +0 -0
  142. biotite/structure/sasa.pyx +2 -1
  143. biotite/structure/segments.py +68 -9
  144. biotite/structure/sequence.py +0 -1
  145. biotite/structure/sse.py +0 -2
  146. biotite/structure/superimpose.py +74 -62
  147. biotite/structure/tm.py +581 -0
  148. biotite/structure/transform.py +12 -25
  149. biotite/structure/util.py +3 -3
  150. biotite/version.py +9 -4
  151. biotite/visualize.py +111 -1
  152. {biotite-1.1.0.dist-info → biotite-1.2.0.dist-info}/METADATA +5 -3
  153. {biotite-1.1.0.dist-info → biotite-1.2.0.dist-info}/RECORD +155 -135
  154. {biotite-1.1.0.dist-info → biotite-1.2.0.dist-info}/WHEEL +0 -0
  155. {biotite-1.1.0.dist-info → biotite-1.2.0.dist-info}/licenses/LICENSE.rst +0 -0
@@ -1,119 +1,136 @@
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  biotite/application/dssp/__init__.py,sha256=lUf-A2rJzPLJYZQZGpZUt7HtA0M59KaX6zQSCrkhfF4,323
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  biotite/sequence/align/matrix_data/BLOSUM30.mat,sha256=j6FWyeTXvfpSR0ZGecI18MCATcjM_FTJ2XGoEjWg3Qg,2122
@@ -206,12 +223,12 @@ biotite/sequence/align/matrix_data/PAM340.mat,sha256=9rV5CU441SuU-MhTIOFBHbg2i6b
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- biotite/sequence/graphics/logo.py,sha256=6xhkspwu2Mbjo9aabw0gXgbcNqOdB9tw4IzPYMgzo0Y,3819
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+ biotite/sequence/graphics/dendrogram.py,sha256=XKLFtUACA4rx0STLrQ8SCQAgK6EtFTxlnxNBEFT4Qw0,7670
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+ biotite/sequence/graphics/logo.py,sha256=2VLuWyQpuwl6IyNhB39fgBmY2dT4Geh5fhpnwQ5TCNM,3692
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@@ -233,100 +250,103 @@ biotite/sequence/graphics/color_schemes/autumn.json,sha256=usp-Y70tk39LCJV64vi7t
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- biotite/sequence/phylo/upgma.cpython-312-darwin.so,sha256=RwnV2iOkQ9U4a3ALhG56PlWRuat98d2RML6ozJVists,209224
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+ biotite/sequence/phylo/upgma.cpython-312-darwin.so,sha256=HUhZm01MgrKEEvYewlsb4ssdDeKpbyUrrImTp8Gf2iY,209224
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  biotite/structure/io/pdb/__init__.py,sha256=5NbUMDRKIe7jJ2ByRHpMhJzY_vIasjSgO63Zxrpq8BM,733
309
- biotite/structure/io/pdb/file.py,sha256=Qk5oX4mPh7WDF6XS0Fy8BVrhHRtQ-Ro8llpT_W41QZY,50538
329
+ biotite/structure/io/pdb/file.py,sha256=27FCuvPzidmwf5tSRAtXfUTUbptKu-IHRvi-67Ld40E,50354
310
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  biotite/structure/io/pdb/hybrid36.pyx,sha256=BKV7oh0xrrjqVrkhTn7KEolon57fUhlG4Yf0Tf22wuU,8036
311
- biotite/structure/alphabet/pb.py,sha256=gtGuWDpMhJUkVUO30GHhlgNhwwzycGkkGNykw32FUjU,5995
312
- biotite/structure/alphabet/unkerasify.py,sha256=Ri7rAxBDG7_xlddpReBJkNZrl5ues3_bygpC2gDb3XY,3201
331
+ biotite/structure/alphabet/pb.py,sha256=ksJKkYj4y3jzfvgFUF7g99W981RvH46RXKe3RW5fkR8,5994
332
+ biotite/structure/alphabet/unkerasify.py,sha256=P-EY9gbWglJHPF9xp_SivF67bIQE73403htyJMu4-nE,3301
313
333
  biotite/structure/alphabet/encoder_weights_3di.kerasify,sha256=m4JF4oVWBbiu6r8DM9ONQ5Bmcbqwr5dxKfqYThOmHpk,1032
314
334
  biotite/structure/alphabet/__init__.py,sha256=tUAybrggScCsom1b_EXQ63pA88L_PmQpcYS-MnqKavM,928
315
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  biotite/structure/alphabet/encoder.py,sha256=2BWLMdGBr2bHw09vMhbzPztMKSnVt8UhUf85g5M1xnY,11383
316
- biotite/structure/alphabet/i3d.py,sha256=eIcm3l0GLkjxm17bykrfwtKpS5AYDAsDiChLOyMVCu0,3010
336
+ biotite/structure/alphabet/i3d.py,sha256=SLJkVWiKl-EXMcsv8gcKF4zujoR5L8sQRyo9fnrETPM,3009
317
337
  biotite/structure/alphabet/pb.license,sha256=OkDCfXO06BfooLXYC3iF7LXXB_Uqqex1B2gjUEFdUZI,1091
318
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  biotite/structure/alphabet/layers.py,sha256=Y1Y8G2LqqzC7M0kNUv8k-EXTVVKGLnPDJKdRrVEf3H4,2087
319
- biotite/structure/info/components.bcif,sha256=wwalqJIJBcRDT7wXyzWbn89uSsum-4Ah87ImtfpDMVE,57915331
320
- biotite/structure/info/misc.py,sha256=rfNLLm21FPq-Ugpf3J8tX77fxkQsotZbOY-_vbWmGP0,3429
339
+ biotite/structure/info/components.bcif,sha256=ClKq5vYpizeAB7JSaz-ZnZ_rby7mVVn3MS5bv8muoqU,59077222
340
+ biotite/structure/info/misc.py,sha256=hAvTh8KdkPGsh9Y2mGxDRRt9ZDPgCoAGLHr1smCANlg,3428
321
341
  biotite/structure/info/atom_masses.json,sha256=WME4ezDPy-HrEIhxkOGxcmIMdgxf1x7e_xwBkFRdTsY,2383
322
342
  biotite/structure/info/__init__.py,sha256=k08kdsKlrxaVQ9x8MjEXoVFaXl1J8OcpLf6iG7dUgOY,698
323
- biotite/structure/info/groups.py,sha256=dX9kK5KGyLvH38-5L7y_oaaI1poR2FIARrzfBXGSwPQ,3187
324
- biotite/structure/info/radii.py,sha256=sNbJZz1AU9DBkImwRwwtWZEH_A3CFow5Hsx1D-U3_Bw,5610
325
- biotite/structure/info/standardize.py,sha256=hWsxKSo7xdiGRyOoQcay0mslPTtb9cQuQds5IsWG8Xg,7759
343
+ biotite/structure/info/groups.py,sha256=f3kSytTRMgP57zVd_Qa8Yddvu-ZUfeVcVTxmRCmQBhY,3184
344
+ biotite/structure/info/radii.py,sha256=PGpl5WoaFBzAktxNodzb_mCz8jp0AwW3GNXk9jKN3Ho,7281
345
+ biotite/structure/info/standardize.py,sha256=UEvlRB9XDPO0S4usROlSl51DjuadrTslFBp2jqcMqEw,7739
326
346
  biotite/structure/info/bonds.py,sha256=6pXAZPeKPL2pwFi5fhSyTwh_gd5fToIgvwguGffrE-0,4644
327
347
  biotite/structure/info/masses.py,sha256=HOdaeFZkd5LSrl00025S1MwXT7im8V-s0bU54tr1te8,4555
328
- biotite/structure/info/atoms.py,sha256=RniEQ9e_ocMV3sPdpTokm4s-V8A49n0W0ZsYoEv4YVI,2622
329
- biotite/structure/info/ccd.py,sha256=EBSqvzgIXl7U5wxSVOFPSaLQLBRP2E_mUVXEwsRyOO4,5853
348
+ biotite/structure/info/atoms.py,sha256=9uytsei3Y4zxExhnda4y4vuxmIO6gOndJYeXroC86yU,3010
349
+ biotite/structure/info/ccd.py,sha256=A3-YomYJS3bbAfntLpvwLkmCgQFjR2suMwFnGQsgPXg,5851
330
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  biotite/structure/graphics/__init__.py,sha256=YwMT8-c2DjrkcwyK6jPeDtAKxQda0OhElnwk8J0y3Hc,353
331
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  biotite/structure/graphics/rna.py,sha256=w7zFMKo2ZZ4n60SkbkupEXPxe3-KUNa261PF784ry8k,12016
332
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  biotite/structure/graphics/atoms.py,sha256=988_URX4hfTE3oBOYgAvZruOrzogMPcFKiTT5RJL01E,8116