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QM40-dataset-for-ML

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0.0.1 QM40_dataset_for_ML-0.0.1-py2.py3-none-any.whl

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Project: QM40-dataset-for-ML
Version: 0.0.1
Filename: QM40_dataset_for_ML-0.0.1-py2.py3-none-any.whl
Download: [link]
Size: 12481
MD5: 3a8d436cbbaefd8f0b61d31018d32c67
SHA256: 50610e67993f808e9229dbd35125f0424af4b0e4f2959af8f262f04ebc58a995
Uploaded: 2024-06-10 02:30:25 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: QM40_dataset_for_ML
Version: 0.0.1
Summary: QM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM parameters, optimized coordinates, Mulliken charges and Local vibrational mode parameters as a quantitative measurer of the bond strengths.
Author-Email: Ayesh Madushanka <ayesh1stmadu[at]gmail.com>
Project-Url: Homepage, https://github.com/Ayeshmadu/QM40_dataset_for_ML
License: MIT License
Keywords: QM40_dataset_for_ML
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.8
Requires-Dist: pip
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: pybel
Requires-Dist: xtb
Requires-Dist: rdkit
Requires-Dist: openbabel-wheel
Requires-Dist: matplotlib
Requires-Dist: QM40-dataset-for-ML[extra]; extra == "all"
Requires-Dist: pandas; extra == "extra"
Provides-Extra: all
Provides-Extra: extra
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 684 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.43.0)
Root-Is-Purelib: true
Tag: py2-none-any
Tag: py3-none-any

RECORD

Path Digest Size
qm40_dataset_for_ml/Lmod_run.py sha256=97hhPbzgAjPdW1qU21Z-V7iKS-6NLX2NOQjnjCiA47o 4006
qm40_dataset_for_ml/QM40data_search.py sha256=Q38ipfGi2FAQLyQdwEMfJvH6aIG0_GsybRoY62A0ysk 6812
qm40_dataset_for_ml/__init__.py sha256=tzw6hv38itL_VHjthxeY7cWN8DAa9grzVF83Qol2LZ0 138
qm40_dataset_for_ml/gaussian_info_extractor.py sha256=j-FKX8JjUJOO_rUMECFtQrMAfM6t0LL8FIzq4OYHKOk 6638
qm40_dataset_for_ml/utils.py sha256=LE9F07NFuz70cVc2PnRelBS2hDNx7-HoxktyQNDp6PE 12920
QM40_dataset_for_ML-0.0.1.dist-info/LICENSE sha256=hhwdDgluhoimxumJSzTyUV_90WgzKWrNx7A95U9yLQI 1075
QM40_dataset_for_ML-0.0.1.dist-info/METADATA sha256=ewHZloxn_MAhL2VnITrmpKv1DVBf9SRzQi9oiFgK7T0 2007
QM40_dataset_for_ML-0.0.1.dist-info/WHEEL sha256=DZajD4pwLWue70CAfc7YaxT1wLUciNBvN_TTcvXpltE 110
QM40_dataset_for_ML-0.0.1.dist-info/entry_points.txt sha256=iTzDBkXcWuzNAvGCR82ENpS16WNZpElXaL-sS_06jMY 69
QM40_dataset_for_ML-0.0.1.dist-info/top_level.txt sha256=KnLt5Xv_5pcxCFX0tkum7YQ6uRYs8XpyeT2FD3Il7C0 20
QM40_dataset_for_ML-0.0.1.dist-info/RECORD — —

top_level.txt

qm40_dataset_for_ml

entry_points.txt

[console_scripts]
qm40_dataset_for_ml = qm40_dataset_for_ml.cli:main