chemperium

View on PyPIReverse Dependencies (0)

0.0.1 chemperium-0.0.1-py3-none-any.whl

Wheel Details

Project: chemperium
Version: 0.0.1
Filename: chemperium-0.0.1-py3-none-any.whl
Download: [link]
Size: 37713
MD5: 1123e897c941b4d3858ade2d8a9d68e1
SHA256: d5022c40f95bea4ebb7facae2d0bed4f3d421d42a0f080dc3f63517b40bff29d
Uploaded: 2024-08-02 11:08:00 +0000

dist-info

METADATA

Metadata-Version: 2.3
Name: chemperium
Version: 0.0.1
Summary: Chemperium package
Author-Email: "Maarten R. Dobbelaere" <mrodobbe.dobbelaere[at]ugent.be>
Project-Url: source, https://github.com/mrodobbe/chemperium
Project-Url: tracker, https://github.com/mrodobbe/chemperium/issues
License: MIT License Copyright (c) 2024 Maarten R. Dobbelaere Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
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: Topic :: Software Development :: Build Tools
Requires-Python: >=3.8
Requires-Dist: keras (<3.0)
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: rdkit
Requires-Dist: scikit-learn
Requires-Dist: scipy
Requires-Dist: tensorflow (<=2.15)
Requires-Dist: tqdm
Requires-Dist: genbadge[coverage]; extra == "test"
Requires-Dist: hypothesis; extra == "test"
Requires-Dist: mypy; extra == "test"
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-cov; extra == "test"
Requires-Dist: tox; extra == "test"
Provides-Extra: test
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 9639 characters]

WHEEL

Wheel-Version: 1.0
Generator: hatchling 1.25.0
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
chemperium/__about__.py sha256=qKUYSxLmfp31FXJdZuzhE9GP7MVm5fCeTsWM91_4HpI 49
chemperium/__init__.py sha256=AJmoXx7BrjDolkTWmAIriMos6LIdPVcdyJgtyMg7XqA 170
chemperium/inp.py sha256=lYQsGadm3hf07Tq1eKZUlfA8J7Z3vQHiZSWZgaAptMA 8088
chemperium/data/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
chemperium/data/load_data.py sha256=0ZWtWIJUf9U-T2jAIBAIzk9crKaFkOM1_9ET9NZJTJw 11109
chemperium/data/load_test_data.py sha256=CAeTQBcNP_C-87CZ8GdlP0FnjqhaCG-H5WZAe_RyETE 6495
chemperium/data/parse_csv.py sha256=1WRx0cDnmg1uX9YS6HFVuXcweo-REYCTMRhbupU-OlY 2384
chemperium/features/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
chemperium/features/calc_features.py sha256=8a-DDoIB80uFYIySiss3qGqq8-ZcZsDNHLxPJjzWPzo 8192
chemperium/features/featurize.py sha256=9dDipVPcfnR4-_VJlLb6eZlQvbCZyoZDlklGHahkFDo 3554
chemperium/model/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
chemperium/model/mpnn.py sha256=F1oOzflcdnHUfMgDJGqFHdHI-jIr1gJzGFvumbqyPIU 10291
chemperium/molecule/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
chemperium/molecule/batch.py sha256=Sh180BuU-p5sP-l_VMtRGYRYotev1VvZeYnIQCLqfAQ 4462
chemperium/molecule/graph.py sha256=8osM3XgBU3j93_YHosaYa4eyipVzZYh5HKKD5bRhEVY 8307
chemperium/postprocessing/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
chemperium/postprocessing/thermodynamics.py sha256=MIezmKyrZ3CTfrtne0UZn6X1LXyfQ59J_b0QXOSR8f4 4723
chemperium/postprocessing/uncertainty_quantification.py sha256=uue57dkQQqRg72dBngXweMbPKcpd3CaHPBNesk4F3gM 1605
chemperium/training/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
chemperium/training/evaluate.py sha256=JteknkXKY5WN-Dxcd4fnaIFLRefK7cyxmBzO7kFEAmg 8950
chemperium/training/predict.py sha256=Ka_nprsCeBEsdHo1DdSlBNDvdD4aaRrlOBC48A4c5xQ 19833
chemperium/training/represent.py sha256=CamPbY_r9AZpAoYR4LXgQdxNO1WfpqAzPTwNil87CuY 3807
chemperium/training/run.py sha256=WhdNaUO4Dp1B4UqT-KspAzqpbcAK5jteXw00mDF1txI 10995
chemperium/training/test.py sha256=Namkk_GnZdWGUgzYoiUdFkkgdzb4XsdN87S9ruS-oNM 1665
chemperium/training/train.py sha256=M70Vh_N8dORHBQv4crqpW0vW4fCN_iR_0jfwLm2-6Js 1638
chemperium-0.0.1.dist-info/METADATA sha256=6P0O8u7tjo64D_Q3qRHwOm74XFQyU82OXzN3RZlM2x8 12256
chemperium-0.0.1.dist-info/WHEEL sha256=1yFddiXMmvYK7QYTqtRNtX66WJ0Mz8PYEiEUoOUUxRY 87
chemperium-0.0.1.dist-info/licenses/LICENSE sha256=mZxuoDrwzWLo6LUOQ7utAFqLaRQiNA9e68uOTaEGQ68 1099
chemperium-0.0.1.dist-info/RECORD