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chemfunc

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1.0.10 chemfunc-1.0.10-py3-none-any.whl

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Project: chemfunc
Version: 1.0.10
Filename: chemfunc-1.0.10-py3-none-any.whl
Download: [link]
Size: 31754
MD5: f7e749c8cacb4f9cf9d9058e63e0aa5b
SHA256: e0c8a689890cfcd3ff49a4025993b5953c528887485b88e9fa7d5d6a7ebb25a1
Uploaded: 2024-09-19 23:15:32 +0000

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METADATA · WHEEL · RECORD · entry_points.txt

METADATA

Metadata-Version: 2.3
Name: chemfunc
Version: 1.0.10
Summary: Useful functions and scripts for working with small molecules.
Author-Email: Kyle Swanson <swansonk.14[at]gmail.com>
Maintainer-Email: Kyle Swanson <swansonk.14[at]gmail.com>
Project-Url: Homepage, https://github.com/swansonk14/chemfunc
Project-Url: Issues, https://github.com/swansonk14/chemfunc/issues
License: MIT License Copyright (c) 2024 Kyle Swanson 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.
Keywords: computational chemistry
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Typing :: Typed
Requires-Python: >=3.10
Requires-Dist: descriptastorus (>=2.6.1)
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: rdkit
Requires-Dist: scikit-learn
Requires-Dist: tqdm (>=4.66.3)
Requires-Dist: typed-argument-parser (>=1.10.1)
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 6617 characters]

WHEEL

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

RECORD

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chemfunc/__init__.py sha256=zyYFCsn2qQV804H1okDWgNh9hg1aI96Lfyo1uvbVMpY 2109
chemfunc/canonicalize_smiles.py sha256=6NWOmtw_T5Rg4XDk3jXrX3_bHkg_Z68bwMC_gD1r9YY 2841
chemfunc/chemical_diversity.py sha256=6KYXJMEdTSV7vPm4ugMk2V5ixLSWLVTimXb8LHVh6Uk 2007
chemfunc/cluster_molecules.py sha256=PWCxLtxkhFA8_RH4XNMYOdJG4hqjeOlBeNrmpJVPo9c 1583
chemfunc/compute_properties.py sha256=8j8iIZZkoj0wiJXrhHCCdVeniQen68wsrIQnTMxaD6w 1520
chemfunc/constants.py sha256=dVYn5-ZhN_U6Zz631A7y7whC3W6PRTaIFPV5RBSk478 162
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chemfunc/deduplicate_smiles.py sha256=_9OQAEeJyWgH5OajOiHZAa_v-7MWcoGpeYiquPRe-Os 877
chemfunc/filter_molecules.py sha256=7Cf3bJtg50GadmkJMXXQ77EOqVmE7aQd8AhVyb8NBkE 4002
chemfunc/main.py sha256=v9y5DlUFASb7mruXo0n8gFO82-hDhkShogBNvHIWfcA 1253
chemfunc/measure_experimental_reproducibility.py sha256=JqCoCwMCSKN0GsX_5kwhFHhEUo06t4SoaA1MUAC-vFM 2643
chemfunc/molecular_fingerprints.py sha256=naq7IhA4BlgiPfNXQP5TEAgD9zJszZMOuYDcURKySS8 6083
chemfunc/molecular_properties.py sha256=81RPh-Cz69ZOMaEhPZd-fzf8ZsbhVFjhOlQLSJpxISc 4938
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chemfunc/nearest_neighbor.py sha256=thYCp3fY-8v8cRPIxZU2_A4et4eQwwxPmvIoA96T-6c 4465
chemfunc/plot_property_distribution.py sha256=xzO6WHNOyKBhw2RqbHiI2XlDrixfdcxjx_xX68NlWxg 1659
chemfunc/plot_tsne.py sha256=DQsk3NGUo2MVWg7oxGUmXlvhhSIoZYudr29nQlCBAk8 6393
chemfunc/regression_to_classification.py sha256=acmWH3T3wwxSydPlFUAeHFU2KiDgWtgPizPwfW-yZ6U 2948
chemfunc/sample_molecules.py sha256=i7ILq06Z3oN2CdETzczWXU7iN0XUBM-wCSLqo7Ddjt8 1654
chemfunc/sdf_to_smarts.py sha256=GD-Ts7l885H8jHmgsLJ8UpDZebe3aav3XGeVcOhHjrw 1158
chemfunc/sdf_to_smiles.py sha256=WmMCAQUT1bN4ADT6LmwepRNrC9Cn5VfzHO1Oi9hXscg 1158
chemfunc/select_from_clusters.py sha256=8yMSj-RXTCkJf1vWGFJhg6alwANxfAIXAgELQhR-YQA 1223
chemfunc/smiles_to_svg.py sha256=mE2svoHEhBa_4dzksHYh0SkOn4E8Ks8Tsttkg7ML6pY 878
chemfunc/visualize_molecules.py sha256=62f_YtCtt-tWVrJK4tNBokg_1sNEysu0cUuL2pIovvY 2514
chemfunc/visualize_reactions.py sha256=teWsPfMea1PjSHfHgG1f5A6_TijGGm_apgd4fosQaMI 2141
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chemfunc-1.0.10.dist-info/WHEEL sha256=1yFddiXMmvYK7QYTqtRNtX66WJ0Mz8PYEiEUoOUUxRY 87
chemfunc-1.0.10.dist-info/entry_points.txt sha256=vOSbhqJc1U0T7bcC3vB4LSmSKfwnRmAEgfn2vQa0kGA 48
chemfunc-1.0.10.dist-info/licenses/LICENSE sha256=1JKvOwwxdRrFDKC16Yne2JUldsaiHwNopX3si4I_4Ic 1069
chemfunc-1.0.10.dist-info/RECORD — —

entry_points.txt

[console_scripts]
chemfunc = chemfunc.main:main