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3.1.0 mgktools-3.1.0-py3-none-any.whl

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Project: mgktools
Version: 3.1.0
Filename: mgktools-3.1.0-py3-none-any.whl
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MD5: d6a5ad5e3224a1cad6d12ba5386cb064
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METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.2
Name: mgktools
Version: 3.1.0
Summary: Marginalized Graph Kernel Library for Molecular Property Prediction
Author-Email: Yan Xiang <yan.xiang[at]duke.edu>
Project-Url: source, https://github.com/xiangyan93/mgktools
Project-Url: PyPi, https://pypi.org/project/mgktools/
License: MIT
Keywords: chemistry,machine learning,molecular property prediction,marginalized graph kernel,drug discovery
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.12
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.9
Requires-Dist: rdkit (==2023.9.6)
Requires-Dist: descriptastorus (==2.6.1)
Requires-Dist: numpy (==1.26.4)
Requires-Dist: mendeleev (==0.19.0)
Requires-Dist: typed-argument-parser
Requires-Dist: scikit-learn
Requires-Dist: rxntools
Requires-Dist: optuna
Requires-Dist: hyperopt
Requires-Dist: ipython
Requires-Dist: pytest
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 914 characters]

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mgktools-3.1.0.dist-info/RECORD — —

top_level.txt

mgktools

entry_points.txt

[console_scripts]
mgk_cache_data = mgktools.exe.run:mgk_cache_data
mgk_cross_validation = mgktools.exe.run:mgk_cross_validation
mgk_embedding = mgktools.exe.run:mgk_embedding
mgk_gradientopt = mgktools.exe.run:mgk_gradientopt
mgk_kernel_calc = mgktools.exe.run:mgk_kernel_calc
mgk_optuna = mgktools.exe.run:mgk_optuna
mgk_optuna_multi_datasets = mgktools.exe.run:mgk_optuna_multi_datasets