stjames 0.0.53__py3-none-any.whl → 0.0.55__py3-none-any.whl

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Files changed (7) hide show
  1. stjames/atomium_stjames/utilities.py +1 -1
  2. stjames/pdb.py +5 -5
  3. {stjames-0.0.53.dist-info → stjames-0.0.55.dist-info}/METADATA +1 -1
  4. {stjames-0.0.53.dist-info → stjames-0.0.55.dist-info}/RECORD +7 -7
  5. {stjames-0.0.53.dist-info → stjames-0.0.55.dist-info}/LICENSE +0 -0
  6. {stjames-0.0.53.dist-info → stjames-0.0.55.dist-info}/WHEEL +0 -0
  7. {stjames-0.0.53.dist-info → stjames-0.0.55.dist-info}/top_level.txt +0 -0
stjames/atomium_stjames/utilities.py CHANGED
@@ -71,7 +71,7 @@ def fetch(code: str, *args, **kwargs) -> Any: # type: ignore [no-untyped-def]
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  url = "https://mmtf.rcsb.org/v1.0/full/{}".format(code[:-5].lower())
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  else:
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  if "." not in code:
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- code += ".cif"
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+ code += ".pdb"
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  url = "https://files.rcsb.org/view/" + code.lower()
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  response = get(url, stream=True)
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  if response.status_code == 200:
stjames/pdb.py CHANGED
@@ -23,12 +23,12 @@ class PDBAtom(BaseModel):
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  z: float
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  element: str
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  name: str
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- charge: float | None
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- occupancy: float | None
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- alt_loc: str | None
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- anisotropy: list[float] | None
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+ charge: float | None = None
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+ occupancy: float | None = None
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+ alt_loc: str | None = None
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+ anisotropy: list[float] | None = None
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  bvalue: float
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- is_hetatm: bool | None
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+ is_hetatm: bool | None = None
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  class PDBWater(BaseModel):
{stjames-0.0.53.dist-info → stjames-0.0.55.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.2
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  Name: stjames
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- Version: 0.0.53
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+ Version: 0.0.55
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  Summary: standardized JSON atom/molecule encoding scheme
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  Author-email: Corin Wagen <corin@rowansci.com>
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  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.53.dist-info → stjames-0.0.55.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=yAEqFV2BxStd-G1PDNqtB8Qy_8x4sWZDiaSk8ifM1U0,25130
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+ stjames/pdb.py,sha256=c6jo2K0lJwoZm-LoasV2WB3aIsvqDvS5Y6yslz-i8NU,25165
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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
@@ -29,7 +29,7 @@ stjames/atomium_stjames/__init__.py,sha256=gZkzC7i9D_fmWUTN55gtygITo3-qvJUda5CXL
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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/atomium_stjames/utilities.py,sha256=PSrOGn6MED4sXvbTLb65Jv20Ylptz4slZtjWEDzeRrI,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
@@ -57,8 +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-0.0.53.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,,
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+ stjames-0.0.55.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.55.dist-info/METADATA,sha256=y4W1kFOryhmpOUxxlF8Xdo1-NzVSLJxwlgQuahdkL1c,1713
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+ stjames-0.0.55.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
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+ stjames-0.0.55.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.55.dist-info/RECORD,,