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oepolars-mae 0.1.0

“Schrodinger file format support for OEPolars”

Release published within seven daysimports os

SHA-25650cc220cb16c54164bb1ffd7d12df10b1019c5fb5b3b2369ed414b3f55e1ffdb

URLhttps://files.pythonhosted.org/packages/36/3b/e81bbe7a50bec6231e93f8ac62913b678b6057349efe6dd54945cedd4be6/oepolars_mae-0.1.0-py3-none-any.whl

MaleculeH(Db₂)Md₂(InPa)

Evidence

Declares Python license expression METADATA · line 0

0Metadata-Version: 2.4 Name: oepolars-mae Version: 0.1.0 Summary: Schrodinger file format support for OEPolars Author-email: Scott Arne Johnson <[email protected]> License-Expression: MIT Keywords: science Classifier: Development Status :: 5 - Production/Stable Classifier: Programming Language :: Python :: 3 :: Only Requires-Python: >=3.10 Description-Content-Type: text/markdown License-File: LICENSE Requires-Dist: oepolars>=0.2.0 Requires-Dist: oemaestro>=0.4.1 Provides-Extra: dev Requires-Dist: invoke; extra == "dev" Requires-Dist: build; extra == "dev" Requires-Dist: pytest>=7.0; extra == "dev" Requires-Dist: pytest-cov; extra == "dev"

Handles a missing-module ImportError __init__.py · lines 24–71

24:22… g.Formatter.format(self, record)
25
26
27ch = logging.StreamHandler()
28ch.setLevel(logging.DEBUG)
29ch.setFormatter(LevelSpecificFormatter())
30log.addHandler(ch)
31log.setLevel(logging.INFO)
32
33# ---- Public API ----
34
35# ---- Auto-registration ----
36import polars as pl  # noqa: E402
37
38from ._compat import (  # noqa: E402
39    PERCEPTION_ALL,
40    PERCEPTION_BOND_ORDERS,
41    PERCEPTION_CONNECTIVITY,
42    PERCEPTION_DEFAULT,
43    PERCEPTION_FORMAL_CHARGES,
44    PERCEPTION_IMPLICIT_HYDROGENS,
45    PERCEPTION_NONE,
46    PERCEPTION_RINGS,
47    TAG_ALL,
48    TAG_NAME,
49    TAG_NONE,
50    TAG_OWNER,
51    TAG_TYPE,
52    OEMaestroReaderConfig,
53)
54from .reader import read_mae  # noqa: E402
55
56pl.read_mae = read_mae
57
58try:
59    import oepolars  # noqa: E402
60    oepolars.read_mae = read_mae
61except ImportError:
62    pass
63
⋯8 lines

imports os reader.py · lines 1–27

1"""Maestro file reader for oepolars."""
2from __future__ import annotations
3
4import logging
5import os
6from collections.abc import Iterable
7from typing import Literal
8
9import polars as pl
10from oepolars.types import MoleculeType
11from openeye import oechem
12
13from ._compat import (
14    TAG_NAME,
15    TAG_NONE,
16    TAG_OWNER,
17    TAG_TYPE,
18    MaestroMol,
19    MaestroReader,
20    MolConverter,
21    OEMaestroReaderConfig,
22)
23
⋯4 lines

Assigns a string replace result reader.py · lines 58–64

15…  Maestro's backslash-escaped underscores in free-text fields
  name = name.replace("\\_", "_")
60
  parts: list[str] = []
  if tag_flags & TAG_TYPE:
      parts.append(type_char)
  if tag_flags & TAG_OWNER …

Python not-in membership check reader.py · lines 291–296

54… lid option.
  """
  # ---- Validate conformer_test ----
  if conformer_test not in _CONF_TESTS:
      raise ValueError(
          f"Invalid conformer_test '{conformer_test}'. " f"Valid options: {list(_CONF_TESTS.keys()) …

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