Wheelodex » Projects » openqdc » openqdc-0.1.2-py3-none-any.whl

openqdc

View on PyPI — Reverse Dependencies (0)

0.1.2 openqdc-0.1.2-py3-none-any.whl

Wheel Details

Project: openqdc
Version: 0.1.2
Filename: openqdc-0.1.2-py3-none-any.whl
Download: [link]
Size: 183278
MD5: 3f42db490bcc34e94f85d0c268bf09be
SHA256: ae8c9f66a61fb40f4cf2b485d166ffc0861572496f7c8ef13e54f96d69a06880
Uploaded: 2024-08-09 20:48:43 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: openqdc
Version: 0.1.2
Summary: ML ready Quantum Mechanical datasets
Author-Email: Nikhil Shenoy <nikhilshenoy98[at]gmail.com>, Prudencio Tossou <tossouprudencio[at]gmail.com>, Cristian Gabellini <cris.gabellini[at]gmail.com>
Project-Url: Website, https://openqdc.io
Project-Url: Source Code, https://github.com/valence-labs/openQDC
Project-Url: Bug Tracker, https://github.com/valence-labs/openQDC/issues
Project-Url: Documentation, https://docs.openqdc.io
License: CC BY-NC 4.0
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Healthcare Industry
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Artificial Intelligence
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Information Analysis
Classifier: Topic :: Scientific/Engineering :: Medical Science Apps.
Classifier: Natural Language :: English
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
Requires-Python: >=3.8
Requires-Dist: tqdm
Requires-Dist: pyyaml
Requires-Dist: loguru
Requires-Dist: fsspec (<=2023.12.2)
Requires-Dist: gcsfs
Requires-Dist: typer
Requires-Dist: prettytable
Requires-Dist: pandas
Requires-Dist: numpy
Requires-Dist: datamol
Requires-Dist: rdkit
Requires-Dist: ase
Requires-Dist: gdown
Requires-Dist: h5py (>=3.8.0)
Requires-Dist: dscribe
Requires-Dist: zarr
Requires-Dist: python-dotenv
Requires-Dist: s3fs
Requires-Dist: httpx
Requires-Dist: pytest (>=6.0); extra == "dev"
Requires-Dist: pytest-cov; extra == "dev"
Requires-Dist: nbconvert; extra == "dev"
Requires-Dist: black (>=24); extra == "dev"
Requires-Dist: jupyterlab; extra == "dev"
Requires-Dist: pre-commit; extra == "dev"
Requires-Dist: ruff; extra == "dev"
Requires-Dist: mkdocs; extra == "dev"
Requires-Dist: mkdocs-material; extra == "dev"
Requires-Dist: mkdocs-material-extensions; extra == "dev"
Requires-Dist: mkdocstrings; extra == "dev"
Requires-Dist: mkdocs-click; extra == "dev"
Requires-Dist: mkdocs-jupyter; extra == "dev"
Requires-Dist: markdown-include; extra == "dev"
Requires-Dist: mdx-truly-sane-lists; extra == "dev"
Requires-Dist: mkdocstrings-python; extra == "dev"
Provides-Extra: dev
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 8751 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (72.1.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
openqdc/__init__.py sha256=XCuQiOJdEZj0gt6mAncYMRodqSahh5Vb9Cm1NRS4FAc 6518
openqdc/_version.py sha256=CBE1BqpWxdNb3dhUG0IE6He4YkYY2TJdT_UFa2dwsUg 342
openqdc/cli.py sha256=aLFvLkkS__GZaZ_Mxo4OMOsfpV-666aRDaAaAPbS4iQ 11475
openqdc/datasets/__init__.py sha256=9Xu7dE2MqKthu_c4o9OZs6zBwSot3_MP3vSm0y7luj0 929
openqdc/datasets/base.py sha256=9QaG88ysGln9OUE59dIyDAfj376qbvOGn1sX3RY7bx0 27361
openqdc/datasets/energies.py sha256=mc3Z5b1PgrRr5R3o_SPqgrh62qgyhRSJVAszhcxYXoc 11430
openqdc/datasets/io.py sha256=FRpUpq-LQAJRk5s-5xIROUDfHGHQGKcRJGL9uBs9Wmw 5624
openqdc/datasets/properties.py sha256=SqCPHfg2ibWYR16wtCkKZZgJ9ztXX4PgrayUxtrzE7g 2566
openqdc/datasets/statistics.py sha256=MYEHBGRU59QKf_pL_UWCK0PofqCYZ3wQ6IkJRyr7-x4 13827
openqdc/datasets/structure.py sha256=iawxsyZ2qQa7Oz4ViZ6P1p_IemzRSnt00qJYSyz5e5A 9309
openqdc/datasets/interaction/__init__.py sha256=NuudMd12F9jsf1eYsOSsaeoutHVtH0C-jPVdHJ7yjpo 401
openqdc/datasets/interaction/_utils.py sha256=aQ8FmiBfxNJXWMAxqV6zqeSB8UqaLeVW3R2vGJKWmDg 4806
openqdc/datasets/interaction/base.py sha256=FNAKtH6T2vf6wTaMbScJoL6XAxrFEknaJQLC9IG7DEE 2718
openqdc/datasets/interaction/des.py sha256=xnUjv-PkNCXW4zurwXLouKLzz99NyJ_eorhNeFT4nyc 9511
openqdc/datasets/interaction/dummy.py sha256=yn6fJi5hd_bPBrgdAXzIHX8ol3-mjHvMW6-O5pT_j_c 2397
openqdc/datasets/interaction/l7.py sha256=2cYYLGOJRkoWWq7SpHMHhqnVemwHHEPqRBjx53L-a0o 1557
openqdc/datasets/interaction/metcalf.py sha256=UJld2mdvX8UT_3xmhqf4jHt5CCQEGuXPiCHHSxQ38sA 4617
openqdc/datasets/interaction/splinter.py sha256=rvHT2RLtE6n1N1YC2hsPJJXJLtMUheysI7DxF0wltmw 9145
openqdc/datasets/interaction/x40.py sha256=WJlp_adfOgEUJHImfTjA5iaCmRWVjKhTA_2QuiwcUoI 2009
openqdc/datasets/potential/__init__.py sha256=Dxn08noEJlD-XqCKhIpKBUxENZT1oogdwXEhQEGnLbA 2028
openqdc/datasets/potential/alchemy.py sha256=ihMqiUDLCVJnl9SPIbO0IogUN_a9QKMUGipFOFTc2CA 3599
openqdc/datasets/potential/ani.py sha256=ODjLPvCG7V-42dgZfzUT8DGhRiegYBV911RfwrepLXQ 9628
openqdc/datasets/potential/comp6.py sha256=hUhEFX8f7NvkxhMnwSZKiDIbndVVGSooYp1pI-Tsw8c 4333
openqdc/datasets/potential/dummy.py sha256=kGI0kCGuQsmB9LeivEh6wQq7FICEwFKjHf6FpM1s6z8 4464
openqdc/datasets/potential/gdml.py sha256=3ON8u_GL13mAOffoHc4UQo_eZNFC0K2S4VXIzdkYt9Q 2842
openqdc/datasets/potential/geom.py sha256=sUvjHYIuGo81aag4AgFeVl5l-hAO4UDxwph6ErQLshk 4125
openqdc/datasets/potential/iso_17.py sha256=My9a4PA-jN-lYVgRs-xmbGqeUV2orivbPf9To8Jz1JI 2089
openqdc/datasets/potential/md22.py sha256=XyoQKOzMLchw0_qL2ZgaH6Mg9QAUGRzQGp1Vf_XwAoE 2113
openqdc/datasets/potential/molecule3d.py sha256=UVzTUgXDNK2TzJgCATySgQ3fnSNN2yQWxA_WbEmtwaQ 3805
openqdc/datasets/potential/multixcqm9.py sha256=LKAYhwAXTLwRmzV0MSX37z4XxF0RbBK7TE6jzU-a4Kk 17013
openqdc/datasets/potential/nabladft.py sha256=MGjiZgJialu_5zEp-BtGRrCLXaWbYh5VxixK2dtjGyU 3991
openqdc/datasets/potential/orbnet_denali.py sha256=PRZKhH8_mh5QoNW9LRM-ki-lfPpp7Gf-z4GtKFOVppw 3622
openqdc/datasets/potential/pcqm.py sha256=9U3k7HMJNuPGaq342vw1BBZHmfdDJOdVfa11vdem25M 6692
openqdc/datasets/potential/proteinfragments.py sha256=dMr2LLEkfI0sobUfMLtQ8sWimWvCnJ8Db5p5dNG5eO4 6351
openqdc/datasets/potential/qm1b.py sha256=8BsvkQJk7SjbK_pzxUqyMtS7-_FSb9Pug8_luWWTqEg 6488
openqdc/datasets/potential/qm7x.py sha256=2Yfu52vVX-_iZZV6zrKvc7GC56PxglgNq-5hQynxQmU 3711
openqdc/datasets/potential/qmugs.py sha256=R-Cst6Hh53knIpy-knY0j9gG1qvQnmm9Q1fATPawRj0 3257
openqdc/datasets/potential/qmx.py sha256=Y84PXIlHI_6d4ZMNvnNrsKEcrnA_XCLpZEy3ZWtiB6Q 12317
openqdc/datasets/potential/revmd17.py sha256=UsXlZTBo2s9qBSvZoEsEeuWXhRlzYeCX9kem4A7ia1Y 3391
openqdc/datasets/potential/sn2_rxn.py sha256=L2vBoDliqeVWJMo4zi-1Rmm_yPTGCXK0Q--KHxnN-kQ 2910
openqdc/datasets/potential/solvated_peptides.py sha256=0Qhk7raQes0e-ESIk1qsQUiydT7aHk41tSnwRPvCYGs 1964
openqdc/datasets/potential/spice.py sha256=9V9RHzpyL20v_Wp2UAGx_6DlBLc9P8FICv4zV1vhiVc 7244
openqdc/datasets/potential/tmqm.py sha256=5ickyrcqIbmXcXb01fbi5s73nh5GxiD38M5BUPWYos4 2855
openqdc/datasets/potential/transition1x.py sha256=7XgzKPY6V-d90LI8fIA3CsPGsHfZcX4lW_4kI2U5EDA 2833
openqdc/datasets/potential/vqm24.py sha256=e5UJXZQZ1KT7QT_zo3pP_t2sGLti1xluGVIm28BjL3U 2569
openqdc/datasets/potential/waterclusters.py sha256=hyOVxApZqv5Su4I6GjJtravokyR_U9KkEtk9VJGBx8c 6384
openqdc/datasets/potential/waterclusters3_30.py sha256=rkV6VX35Zr_PFO-erepmwrePtqWjPp5evrJUZl_mctw 3162
openqdc/methods/__init__.py sha256=TOOCQPpGQ46GtSZrYWMKj9lQBNyQXpA_gNQLQjme1KU 89
openqdc/methods/atom_energies.py sha256=NHltqhsvG3q5RO4xygiuEAV3mlPuHM9KKbfAjWf4NkM 1581
openqdc/methods/atom_energies.txt sha256=EtfrxpSV1XpwG4GK1pFzY8jbOKz79NwGFWr8gooDveM 445909
openqdc/methods/enums.py sha256=xz-eIw03s8t3vVry1LsSkRuAHx7v97ca72aPkSY3H0s 22330
openqdc/raws/pubchemqc.py sha256=sK30o4H3roQPYONhmRv976mvDwCrMoYi1m2Yw3cyJMw 7241
openqdc/utils/__init__.py sha256=Iz1RRHqCV5wQ9tmn0LjI8Csw_74f52L35Qv0ENrBS28 515
openqdc/utils/constants.py sha256=yQohnc4wp8XvZTsn4LqbXMb97pNYfctsTn6jUWeWPVg 804
openqdc/utils/descriptors.py sha256=PPnzkO3MQHi5L7-B9jWKBMQzIeXrFyDSxTMKIHpFdHo 6741
openqdc/utils/download_api.py sha256=-cn8Q69Qf866Rrzn0WUEI0uN8vB7LozrL3o0bPkFCwE 9299
openqdc/utils/exceptions.py sha256=K9IDwF0HyCjWmga3AT79hltvvk7Sr9ogjg-NRpRMRd8 2237
openqdc/utils/io.py sha256=HbwuqonKxSqjg3VLFvU4J3arKSMh924z8T-PptYNQRw 8968
openqdc/utils/molecule.py sha256=JgiliiKjOXt0yNdf6Fue-Z4JZOKvfTujJmiEEGr9Pwk 12369
openqdc/utils/package_utils.py sha256=8W-0TIZFZU_CbIybeief4dbY64uPsWhauCBR4TbXeRM 2588
openqdc/utils/regressor.py sha256=wB8_KBRCgrHfAThPgswSZ84UcvQMGfgYCs97w7yhbWY 8595
openqdc/utils/units.py sha256=SykcfcWEYAf2rxvaHdtUdBGr9N_Blcq1PxkwLEGdoKM 7587
openqdc-0.1.2.dist-info/LICENSE sha256=Mnpx_G3eVz7AX5uTHGPaZWHJYiJYu4Y2_l01PsksHdg 19921
openqdc-0.1.2.dist-info/METADATA sha256=8ifAgMl65etsulXUZSuUiRf3BWgKe6l4KQFCC9admwE 11354
openqdc-0.1.2.dist-info/WHEEL sha256=R0nc6qTxuoLk7ShA2_Y-UWkN8ZdfDBG2B6Eqpz2WXbs 91
openqdc-0.1.2.dist-info/entry_points.txt sha256=fXWLX5_iVmUiohYAlOClZLeZD0xTLki6GtC9rlJVLDk 44
openqdc-0.1.2.dist-info/top_level.txt sha256=707zTi8dMW03fxskeS1tWQmu6eL708PErR1A1OfcIRY 8
openqdc-0.1.2.dist-info/RECORD — —

top_level.txt

openqdc

entry_points.txt

[console_scripts]
openqdc = openqdc.cli:app