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Project: qsprpred
Version: 3.0.2
Filename: qsprpred-3.0.2-py3-none-any.whl
Download: [link]
Size: 3684594
MD5: c012528ad5312687865180a1fd475f7a
SHA256: e603aca75c372700189165b18db0844630fa38a62afbff30cae733585fb12d0b
Uploaded: 2024-03-28 12:59:23 +0000

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METADATA

Metadata-Version: 2.1
Name: qsprpred
Version: 3.0.2
Summary: A cheminformatics package for training and testing QSAR/QSPR models
Author-Email: Helle van den Maagdenberg <h.w.van.den.maagdenberg[at]lacdr.leidenuniv.nl>, Linde Schoenmaker <l.schoenmaker[at]lacdr.leidenuniv.nl>, Martin Sicho <m.sicho[at]lacdr.leidenuniv.nl>, David Araripe <d.figueiredo.vidal[at]lacdr.leidenuniv.nl>, Sohvi Luukkonen <s.luukkonen[at]lacdr.leidenuniv.nl>, Olivier Béquignon <o.j.m.bequignon[at]lacdr.leidenuniv.nl>, Marina Gorostiola Gonzalez <m.gorostiola.gonzalez[at]lacdr.leidenuniv.nl>, Remco van den Broek <r.l.van.den.broek[at]umail.leidenuniv.nl>, Gerard van Westen <gerard[at]lacdr.leidenuniv.nl>
Maintainer-Email: Helle van den Maagdenberg <h.w.van.den.maagdenberg[at]lacdr.leidenuniv.nl>, Linde Schoenmaker <l.schoenmaker[at]lacdr.leidenuniv.nl>, Martin Sicho <m.sicho[at]lacdr.leidenuniv.nl>, David Araripe <d.figueiredo.vidal[at]lacdr.leidenuniv.nl>, Sohvi Luukkonen <s.luukkonen[at]lacdr.leidenuniv.nl>, Olivier Béquignon <o.j.m.bequignon[at]lacdr.leidenuniv.nl>, Marina Gorostiola Gonzalez <m.gorostiola.gonzalez[at]lacdr.leidenuniv.nl>, Remco van den Broek <r.l.van.den.broek[at]umail.leidenuniv.nl>, Gerard van Westen <gerard[at]lacdr.leidenuniv.nl>
Project-Url: homepage, https://github.com/CDDLeiden/QSPRpred
Project-Url: repository, https://github.com/CDDLeiden/QSPRpred
Project-Url: documentation, https://cddleiden.github.io/QSPRpred/docs/
License: MIT License Copyright (c) 2023 CDD 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: qsar,machine learning,cheminformatics
Classifier: Development Status :: 4 - Beta
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10
Requires-Dist: parameterized
Requires-Dist: pebble
Requires-Dist: numpy
Requires-Dist: scikit-learn (>=1.0.2)
Requires-Dist: pandas (>=1.2.2)
Requires-Dist: matplotlib (>=2.0)
Requires-Dist: chembl-structure-pipeline (>=1.2.0)
Requires-Dist: rdkit
Requires-Dist: optuna
Requires-Dist: gitpython
Requires-Dist: xgboost
Requires-Dist: boruta
Requires-Dist: tqdm
Requires-Dist: ml2json
Requires-Dist: jsonpickle
Requires-Dist: papyrus-scripts
Requires-Dist: gbmtsplits
Requires-Dist: mlchemad
Requires-Dist: mols2grid
Requires-Dist: torch (>=1.7.0); extra == "deep"
Requires-Dist: chemprop (>=1.6.0); extra == "deep"
Requires-Dist: qsprpred[full]; extra == "dev"
Requires-Dist: pre-commit; extra == "dev"
Requires-Dist: isort; extra == "dev"
Requires-Dist: yapf; extra == "dev"
Requires-Dist: ruff; extra == "dev"
Requires-Dist: pytest; extra == "dev"
Requires-Dist: mold2-pywrapper; extra == "extra"
Requires-Dist: padel-pywrapper (>=1.0.2.post1); extra == "extra"
Requires-Dist: Mordred; extra == "extra"
Requires-Dist: biopython; extra == "extra"
Requires-Dist: prodec; extra == "extra"
Requires-Dist: Signature-pywrapper; extra == "extra"
Requires-Dist: qsprpred[pyboost]; extra == "full"
Requires-Dist: qsprpred[deep]; extra == "full"
Requires-Dist: qsprpred[extra]; extra == "full"
Requires-Dist: py-boost; extra == "pyboost"
Provides-Extra: deep
Provides-Extra: dev
Provides-Extra: extra
Provides-Extra: full
Provides-Extra: pyboost
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 6073 characters]

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