stjames 0.0.51__py3-none-any.whl → 0.0.53__py3-none-any.whl

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Files changed (13) hide show
  1. stjames/atomium_stjames/__init__.py +5 -0
  2. stjames/atomium_stjames/data.py +377 -0
  3. stjames/atomium_stjames/mmcif.py +651 -0
  4. stjames/atomium_stjames/pdb.py +572 -0
  5. stjames/atomium_stjames/utilities.py +125 -0
  6. stjames/pdb.py +482 -10
  7. stjames/workflows/docking.py +16 -21
  8. stjames/workflows/irc.py +14 -7
  9. {stjames-0.0.51.dist-info → stjames-0.0.53.dist-info}/METADATA +2 -1
  10. {stjames-0.0.51.dist-info → stjames-0.0.53.dist-info}/RECORD +13 -8
  11. {stjames-0.0.51.dist-info → stjames-0.0.53.dist-info}/LICENSE +0 -0
  12. {stjames-0.0.51.dist-info → stjames-0.0.53.dist-info}/WHEEL +0 -0
  13. {stjames-0.0.51.dist-info → stjames-0.0.53.dist-info}/top_level.txt +0 -0
{stjames-0.0.51.dist-info → stjames-0.0.53.dist-info}/RECORD RENAMED
@@ -15,7 +15,7 @@ stjames/method.py,sha256=5hBHk2xQLpxZ52LwJ9FHWaqQMdFKnsbQEOxaVe6O4Go,2321
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  stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
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  stjames/molecule.py,sha256=DeNYmFdvbuKeXvLqlu-UxHMyZVK6y4j-Lw3HITGMnHw,12406
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  stjames/opt_settings.py,sha256=gxXGtjy9l-Q5Wen9eO6T6HHRCuS8rfOofdVQIJj0JcI,550
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- stjames/pdb.py,sha256=LDAxBLwd_xAzpEmls5G3fdvq77O7Cf7nMY8_ApDPfH8,4742
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+ stjames/pdb.py,sha256=yAEqFV2BxStd-G1PDNqtB8Qy_8x4sWZDiaSk8ifM1U0,25130
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  stjames/periodic_cell.py,sha256=eV_mArsY_MPEFSrFEsTC-CyCc6V8ITAXdk7yhjjNI7M,1080
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  stjames/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  stjames/scf_settings.py,sha256=WotVgVrayQ_8PUHP39zVtG7iLT9PV41lpzruttFACP8,2356
@@ -25,6 +25,11 @@ stjames/status.py,sha256=wTKNcNxStoEHrxxgr_zTyN90NITa3rxMQZzOgrCifEw,332
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  stjames/task.py,sha256=OLINRqe66o7t8arffilwmggrF_7TH0L79u6DhGruxV8,329
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  stjames/thermochem_settings.py,sha256=ZTLz31v8Ltutde5Nfm0vH5YahWjcfFWfr_R856KffxE,517
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  stjames/types.py,sha256=hw-3UBikESvN3DzfK5doZB030kIEfx9gC3yBkIbebsI,3764
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+ stjames/atomium_stjames/__init__.py,sha256=gZkzC7i9D_fmWUTN55gtygITo3-qvJUda5CXLR0jyCQ,306
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+ stjames/atomium_stjames/data.py,sha256=-hzwBpTHq5JetsOVyopUJswKnKAkMtJ_XkONxjXVupU,5675
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+ stjames/atomium_stjames/mmcif.py,sha256=16LNhQW7GkwEmRAG2lDEnhQaeBabtzIiEbzjjBnLhNg,27108
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+ stjames/atomium_stjames/pdb.py,sha256=nkCqdc6fy6rKNcIZZDysDLTdlPJWWRmTYBYEFr1wcAQ,22365
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+ stjames/atomium_stjames/utilities.py,sha256=B_TNLTrsiGaEPBG5-4mhTcj0v4VgYUi55ICF9IR_LG0,4776
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  stjames/data/__init__.py,sha256=O59Ksp7AIqwOELCWymfCx7YeBzwNOGCMlGQi7tNLqiE,24
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  stjames/data/bragg_radii.json,sha256=hhbn-xyZNSdmnULIjN2Cvq-_BGIZIqG243Ls_mey61w,1350
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  stjames/data/elements.py,sha256=9BW01LZlyJ0H5s7Q26vUmjZIST41fwOYYrGvmPd7q0w,858
@@ -39,11 +44,11 @@ stjames/workflows/bde.py,sha256=cWsZNiNdUy5DGvu8o6bBepLZIB5ohiAD6RKoK3YSq1I,9786
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  stjames/workflows/conformer.py,sha256=LnpvH5HmLCn-ddH3r1WhEYONUMX5ohZswdESEPCR6o4,2907
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  stjames/workflows/conformer_search.py,sha256=ZQ3VxQoaR_aZ-KSblXooAnGMTFbvOj4IQnM70K0OXhc,13497
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  stjames/workflows/descriptors.py,sha256=lRRCsGzad3nIg0wI1090ffaXB0FVh0nRRb2lNxCY0kI,281
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- stjames/workflows/docking.py,sha256=MvqfxCEZva91GB_w0qd68v7Dnb-F6AxzhQBsKJXkaeY,2239
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+ stjames/workflows/docking.py,sha256=K6zy4lo1XfrrMd7ZmKAe_Fd9wvKhtCMoK66gp-TsuJA,2158
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  stjames/workflows/electronic_properties.py,sha256=uAIcGKKLhqoHyDgcOZulEXwTU2EjidyvOndZDYyeJEk,4003
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  stjames/workflows/fukui.py,sha256=2J23RjkSOZ-40AM3AdnbJkRBGaCevkjkhnV3pVfa6lo,738
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  stjames/workflows/hydrogen_bond_basicity.py,sha256=Luvov2DlDvZN06W-mU6YaN7wcIrTLwzdoWww-jNE3x4,517
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- stjames/workflows/irc.py,sha256=y4KXeHPfPoT9jsroABxWyFdg6k5y3r99hdtvo8g26_A,3148
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+ stjames/workflows/irc.py,sha256=3lA3EOXju6d0vETs-PEnRBnGCkshTXDtjw4dVDj0N5A,3333
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  stjames/workflows/molecular_dynamics.py,sha256=4HmYETU1VT2BA4-PqAayRZLjnj1WuYxd5bqpIyH9g5k,2465
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  stjames/workflows/multistage_opt.py,sha256=0ou-UYMGIrewZIg3QZIgwS_eweYdsh2pRplxgRCqLcE,13572
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  stjames/workflows/pka.py,sha256=vSbMc7wuUKATNLq2kQyfCyX6aUthCj-XGSoXnuk4GMo,1031
@@ -52,8 +57,8 @@ stjames/workflows/scan.py,sha256=uNSuUmVMAV4exNvcv1viVe7930i7GZMn7RtEimnwEE8,100
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  stjames/workflows/spin_states.py,sha256=b-uCf-pHjF_JHbExeb5GdRToE0pIxP0JTd50U130ckI,4693
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  stjames/workflows/tautomer.py,sha256=x3TC8hkMs87ZUodLyhce5EUzYoV276ePfPMi7ISWyNU,651
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  stjames/workflows/workflow.py,sha256=tIu5naADYgYS7kdW8quvGEWHWosBcrIdcD7L86v-uMQ,976
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- stjames-0.0.51.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.51.dist-info/METADATA,sha256=jzVVfTfwoI1DUMLSneJa8yejvEyOcNZgbBqx1UGVXD8,1689
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- stjames-0.0.51.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
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- stjames-0.0.51.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.51.dist-info/RECORD,,
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+ stjames-0.0.53.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.53.dist-info/METADATA,sha256=rXyJcZw2ooRmEXl7y7YNoca93EyheOn780kZPISC-Aw,1713
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+ stjames-0.0.53.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
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+ stjames-0.0.53.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.53.dist-info/RECORD,,