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QMzyme

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0.0.7.dev0 QMzyme-0.0.7.dev0-py3-none-any.whl

Wheel Details

Project: QMzyme
Version: 0.0.7.dev0
Filename: QMzyme-0.0.7.dev0-py3-none-any.whl
Download: [link]
Size: 71707
MD5: e32ea046dfe4e5f061c6b9c2a510056d
SHA256: b45080505502ee3d0072e537fcebbd687888c78987cd788f8d06d0a487d800e5
Uploaded: 2024-06-05 23:43:46 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: QMzyme
Version: 0.0.7.dev0
Summary: QM-based enzyme model generation and validation.
Author-Email: Heidi Klem <heidi.klem[at]nist.gov>
Project-Url: Source, https://github.com/hklem/QMzyme/
Project-Url: Documentation, https://qmzyme.readthedocs.io/
License: MIT
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.11
Requires-Dist: importlib-resources
Requires-Dist: MDAnalysis
Requires-Dist: jupyterlab
Requires-Dist: PyYAML
Requires-Dist: rdkit-pypi
Requires-Dist: openbabel-wheel
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-cov; extra == "test"
Provides-Extra: test
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 4600 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.43.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

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QMzyme/GenerateModel.py sha256=xjb97IxUlOdFg-Lv5QOc89kqVnrww1ei0NCsbZOtpRk 7031
QMzyme/MDAnalysisWrapper.py sha256=E-ZVw7KZpB_LupRN1L2cAF4UY2T8-oGW63RAPtBffyg 2239
QMzyme/QMzymeAtom.py sha256=RWPwj3DDK4VOt3aJBgeux88pHq0-JP5Oo5Zd3K6zOqA 3240
QMzyme/QMzymeModel.py sha256=YyT6QGdYUYb2MFzHpM9mxau5DhfiniKAHG_YXxepMyc 8504
QMzyme/QMzymeRegion.py sha256=fvAlpSYN5KlI2s9gd5MR_lEzIDhU4pTahgQ5pwOi0cE 15799
QMzyme/RegionBuilder.py sha256=Ug8D2VEILCeRo_2Kb_jvSjCdklWG5i0vbbxZN3YnaBY 4113
QMzyme/SelectionSchemes.py sha256=qlnX-hUfxVo6d32dyGdzLUeu82iXs2Q-j3H5rL8ZV08 6047
QMzyme/TruncationSchemes.py sha256=wENEq7SCOsYELNS_oU2rTMgaJYJZdkIQM2i6HRcuTuk 4243
QMzyme/Writers.py sha256=cyE_yquWwcwrLfrbluMwBdge7Skh485LVAE7wDiLrXU 13427
QMzyme/__init__.py sha256=WLAso1noEYRR7vTstdCgwRT5hF_wD6xqtlT8t2EqW34 258
QMzyme/_version.py sha256=7t6KjSvC7MeBwFKt3rmcBAJUCKZyaJZALlSgCFzshSY 27
QMzyme/converters.py sha256=66JCDDaQe4brCHBfHH2bLpdKHAyGkD4yy0OL-ws4C4Y 3394
QMzyme/truncation_utils.py sha256=Do2cv6-LjjOPzNugXKi5AvnByVK-ZU3moXtk2XwBR5g 3948
QMzyme/utils.py sha256=zsZSSWAeeLBwHHP03GqF3w0CssLq0T0_nooE-siZDUQ 2317
QMzyme/aqme/__init__.py sha256=PC8VT0Qj0w8Vo6uT_zDA8nrjMNZujDfKxIpQ11zBB_8 99
QMzyme/aqme/argument_parser.py sha256=OE6ooEP-uuhWQnRSqcQcUnG6CrcKoz42ScAx8iAsXxs 3770
QMzyme/aqme/crest.py sha256=QWG8Ou6V0bi68WS8oazzgMCPc4bBRvXhrNY4GLdSfE4 28029
QMzyme/aqme/filter.py sha256=OWrfyZy42xSUeiJ-obM1vFIdp0h1He8Gf8P0eAA6_m8 21850
QMzyme/aqme/qprep.py sha256=lWBLljFIVxrzay58sRGdMPUAk0jCGm5prMSoGOIwb9A 24532
QMzyme/aqme/utils.py sha256=VtkpQdttWzGaWX5gBZi324h5xg6-eXUK969lF9lYSbY 29855
QMzyme/data/__init__.py sha256=1ajC_cdhgrw3bL16L4NNNNfyvb9itwO5qMiDyvES8As 846
docs/conf.py sha256=uEewtG9Z_x6rkgPG_KTvwTJdPnZ8jJ5NkEjQAPXJ4Xs 1980
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tests/test_CalculateModel.py sha256=bWDw1U2vngCYOEwH7VyYgUniOdusJpovSpYj31Kmang 1565
tests/test_E2E.py sha256=Ggi1IW3Xw-oy-mgvM2HCUOskSzOskbdJ7zuflZgEh-c 8122
tests/test_GenerateModel.py sha256=xb4fE-AQt8t6K4Yn5NSpjeehJhph_twcJj5tRNYq9CE 3360
tests/test_QMzymeAtom.py sha256=6l8seiUB1lKJdMmWifbYWq6FP8YwwPCgnragT_jLWxc 3079
tests/test_QMzymeModel.py sha256=FExiUtB3jQylxwI1W5fCK6xzh-g00VgTRdxzp9mci8Q 1769
tests/test_QMzymeRegion.py sha256=ur5wRDQlHuk_S2xoMhFkVy7Pi9VbsWkF3DiGqfQ4bQ4 5251
tests/test_SelectionSchemes.py sha256=CDr8sSBPn7m-ZujkkqzW8JSrzApgIIqRlKqnIVpnndc 1276
tests/test_TruncationSchemes.py sha256=_hUQKqYwN0TGdiLLCUuVooh66sikTeNUWmvBygd_qZY 4907
QMzyme-0.0.7.dev0.dist-info/LICENSE sha256=0pQ-Q38Ilj0xAED15_4ofrACXYuKBAHIkABca3NyxSs 1068
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QMzyme-0.0.7.dev0.dist-info/top_level.txt sha256=y6gVr2vbGH3Hw0PNiHHhgciWrWBZPmHkPwNxqsydyWE 18
QMzyme-0.0.7.dev0.dist-info/RECORD — —

top_level.txt

QMzyme
docs
tests