stjames 0.0.50__py3-none-any.whl → 0.0.51__py3-none-any.whl
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- stjames/pdb.py +10 -2
- {stjames-0.0.50.dist-info → stjames-0.0.51.dist-info}/METADATA +1 -1
- {stjames-0.0.50.dist-info → stjames-0.0.51.dist-info}/RECORD +6 -6
- {stjames-0.0.50.dist-info → stjames-0.0.51.dist-info}/LICENSE +0 -0
- {stjames-0.0.50.dist-info → stjames-0.0.51.dist-info}/WHEEL +0 -0
- {stjames-0.0.50.dist-info → stjames-0.0.51.dist-info}/top_level.txt +0 -0
stjames/pdb.py
CHANGED
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@@ -4,7 +4,7 @@ from typing import Any, Literal
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4
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import atomium # type: ignore [import-untyped]
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from atomium.pdb import pdb_dict_to_data_dict, pdb_string_to_pdb_dict # type: ignore [import-untyped]
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7
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-
from pydantic import BaseModel, ConfigDict, Field
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7
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from pydantic import BaseModel, ConfigDict, Field, field_validator
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from stjames.types import Matrix3x3, Vector3D
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@@ -166,9 +166,17 @@ class PDBDescription(BaseModel):
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title: str | None
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authors: list[str] = []
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classification: str | None
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-
deposition_date:
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deposition_date: str | None
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keywords: list[str] = []
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@field_validator("deposition_date", mode="before")
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@classmethod
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def date_to_string(cls, v: str | date | None) -> str | None:
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if v is None:
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return v
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return str(date)
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class PDB(BaseModel):
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"""A PDB formatted file."""
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@@ -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=
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stjames/pdb.py,sha256=LDAxBLwd_xAzpEmls5G3fdvq77O7Cf7nMY8_ApDPfH8,4742
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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
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@@ -52,8 +52,8 @@ 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.
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.
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stjames-0.0.51.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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56
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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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File without changes
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File without changes
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File without changes
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