Wheelodex » Projects » polyatomic-complexes » polyatomic_complexes-1.0.7-py3-none-any.whl

polyatomic-complexes

View on PyPI — Reverse Dependencies (0)

1.0.7 polyatomic_complexes-1.0.7-py3-none-any.whl

Wheel Details

Project: polyatomic-complexes
Version: 1.0.7
Filename: polyatomic_complexes-1.0.7-py3-none-any.whl
Download: [link]
Size: 438089
MD5: e2e3392124f1709473e242926a59459e
SHA256: a6e814b7b6b174de49c0808011d0b1bb9f010d7c5bc1c181240c6f42f05d9db6
Uploaded: 2025-01-31 14:29:56 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: polyatomic_complexes
Version: 1.0.7
Requires-Dist: ase (>=3.24.0)
Requires-Dist: babel (>=2.16.0)
Requires-Dist: beautifulsoup4 (>=4.12.3)
Requires-Dist: biopandas (>=0.5.1)
Requires-Dist: biopython (>=1.84)
Requires-Dist: bioservices (>=1.11.2)
Requires-Dist: botorch (>=0.12.0)
Requires-Dist: cpdb-protein (>=0.2.0)
Requires-Dist: dftd3 (>=1.2.1)
Requires-Dist: dill (>=0.3.9)
Requires-Dist: gauche (>=0.1.6)
Requires-Dist: geometric (>=1.0.2)
Requires-Dist: git-lfs (>=1.6)
Requires-Dist: gpytorch (>=1.13)
Requires-Dist: GraKeL (>=0.1.10)
Requires-Dist: graphein (>=1.7.7)
Requires-Dist: gudhi (>=3.10.1)
Requires-Dist: jax (>=0.4.38)
Requires-Dist: jaxlib (>=0.4.38)
Requires-Dist: matplotlib (>=3.10.0)
Requires-Dist: monty (>=2025.1.9)
Requires-Dist: mpmath (>=1.3.0)
Requires-Dist: networkx (>=3.4.2)
Requires-Dist: numpy (>=1.26.4)
Requires-Dist: pandas
Requires-Dist: periodictable (>=2.0.2)
Requires-Dist: pillow (>=11.1.0)
Requires-Dist: plotly (>=5.24.1)
Requires-Dist: pymatgen (>=2025.1.9)
Requires-Dist: pyro-api (>=0.1.2)
Requires-Dist: pyro-ppl (>=1.9.1)
Requires-Dist: pyscf (>=2.8.0)
Requires-Dist: rdkit (>=2024.9.4)
Requires-Dist: scikit-learn (>=1.6.1)
Requires-Dist: scipy (>=1.15.0)
Requires-Dist: seaborn (>=0.13.2)
Requires-Dist: selfies (>=2.1.2)
Requires-Dist: sympy (>=1.13.1)
Requires-Dist: TopoNetX (>=0.2.0)
Requires-Dist: torch (>=2.5.1)
License-File: LICENSE
[No description]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (75.6.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
polyatomic_complexes/__init__.py sha256=RGd1MGNCcmGnO5C2a5qKRTyZCQ__ZartM4AhejoMf6E 46
polyatomic_complexes/dataset/construct/atom_lookup.pkl sha256=iYNOsaGCaUW8y-5E9qC8B4rmzqwzAxpKz3aF--sHq7M 240984
polyatomic_complexes/dataset/construct/atomic_mass.json sha256=hwEFNJcydV1evmJlfBMNUq5CE8w3jSlV_sGz3Zr6KSQ 2093
polyatomic_complexes/dataset/construct/basis_sets.json sha256=a-o7XTbhPFLXRjYxlirUlsIn5s559zyXZws2gaMuSZw 2527
polyatomic_complexes/dataset/construct/basis_sets_complex.json sha256=mChKp53B_rexpx8A3drE5-izsjlzpxn2ZRjoLhyEsVM 2818
polyatomic_complexes/dataset/construct/lookup_map.json sha256=A4lmTI7nnrO-TVxlJdC6Pe-HZWoPD4GSvhwX2CJSHUQ 2411
polyatomic_complexes/dataset/esol/ESOL.csv sha256=evXQm6ePGU33J8NGrHd1ZfU9NYGqmXrw4hUolKxQc4c 96492
polyatomic_complexes/dataset/free_solv/FreeSolv.csv sha256=pPvzso_i5gTWvX6g4gtElP9zJACoD1jRs5NnfPvBsGw 31417
polyatomic_complexes/dataset/lipophilicity/Lipophilicity.csv sha256=CSBtNygFNSfdEtvqYQ_Fjk600tC-VDXDYRxCTMXxaUA 278329
polyatomic_complexes/dataset/photoswitches/photoswitches.csv sha256=TRgyH-o2GKzU15EPXipuTaIGQN_PxD6TnmCpa6947Qk 44051
polyatomic_complexes/experiments/__init__.py sha256=ZqehnEwNnuJ0ZSBTTi5D9LNkXw6tDWBXVEErdd1A4ho 381
polyatomic_complexes/experiments/esol_experiment.py sha256=OXxBPsdB6fdSAVHAhRIk7fP_3w2Rn6mRzeVstLf0n1w 9150
polyatomic_complexes/experiments/freesolv_experiment.py sha256=qHeXXwNoOTdqCD35S50giS_wm9xsnEh2iXPq9t9ICkk 8987
polyatomic_complexes/experiments/gaussian_process.py sha256=AqPTu7iHJ8csh-7JvEGBUSiw2tXYq-R7ZZhIotp7kXs 16939
polyatomic_complexes/experiments/jdft2d_matbench_experiment.py sha256=Kz_fFl1o7qlOwdelHX0AnHasOeFUha3ITIlYd1vP5O0 7301
polyatomic_complexes/experiments/kernels.py sha256=ku39yoMj3fkIofkV9V7-BBNoHyVdDHczIC50grLDA8U 2295
polyatomic_complexes/experiments/lipophilicity_experiment.py sha256=tKUH1aoaHgCSqzLUJxbhR-PVpVlllP-IgVAVtocpvHE 9097
polyatomic_complexes/experiments/load_process_data.py sha256=tF842_XsLRNMEL5mNKDPlE4AqPCD94FIlBNwP5us1vQ 27308
polyatomic_complexes/experiments/materials_project_experiment.py sha256=iKFbr--NFkab6gcJivCL7aNw6TE-n2s4Ay5snDEdGk4 8018
polyatomic_complexes/experiments/metrics.py sha256=7oPeK4ydfvHzZiQLk00qBM-VZxj-ndZJ0fjSa24QgnQ 1368
polyatomic_complexes/experiments/mp_matbench_experiment.py sha256=e6DyIlIZETyQ_ehuuFfLa4D_u_ONG2goGujTTVs3dks 7063
polyatomic_complexes/experiments/photoswitches_experiment.py sha256=vWVA28hU4eOPvsv83IiQEEpDxI2H96Qmgqo7-czDnJE 9763
polyatomic_complexes/src/__init__.py sha256=PES-CNNuJyxFsMQg8eOlaF-Qd2jH0V8J3GDs5h0dVvM 51
polyatomic_complexes/src/complexes/__init__.py sha256=2chXKW5OuPodgGk0idP5DNTzdpzUj0OSeXXHj8fsOR0 374
polyatomic_complexes/src/complexes/abstract_complex.py sha256=tkOgC8aXRTS358ckM0jGq2KyUhB8ffBsWHPE0jQzWWc 13514
polyatomic_complexes/src/complexes/atomic_complex.py sha256=AhhU4GQuQPzHbaG1I3UwwEIE3FzyYc7LcNNrJrBuV1Y 7873
polyatomic_complexes/src/complexes/build_atom_lookup.py sha256=Kiuj3fLq0z7bB8wdbHoLYL0ty-BuN4_Y7PT9VHqKlzk 2034
polyatomic_complexes/src/complexes/building_blocks.py sha256=BS3ScnSBnZMAovppqLV78s7eI6cvblLOetPV5lutEKg 3306
polyatomic_complexes/src/complexes/core_utils.py sha256=gpO7TUd8VeLrV2aqSLzD9vPvSXCBlv91KARXr3XfMfA 8586
polyatomic_complexes/src/complexes/force_complex.py sha256=smuJAWK5h8LVHpPJSDCr_SfSbx40h8G52fa7G3KXOV8 5555
polyatomic_complexes/src/complexes/general_utils.py sha256=2j9HXq7Du25zGH4HABIdy8YtiRD9d2RIpRQjDRw5RPs 6270
polyatomic_complexes/src/complexes/polyatomic_complex.py sha256=GnFe3k0EGPbHTy3DjWsHPKIZgPJAtGYA8_VJGCIQuzw 9727
polyatomic_complexes/src/complexes/polyatomic_complex_cls.py sha256=M4ddIfkvtz_VqKKqd4b6Q6_1LM6l1UQ_1wTWXIaDmPE 981
polyatomic_complexes/src/complexes/polyatomic_geometry.py sha256=cYnP9Yurzd0FVzV3ut_B9--_b9BtsLpwUYE839jX6DE 6540
polyatomic_complexes/src/complexes/quantum_complex.py sha256=lZbs3JlJANHLmcwelrzCQFIa3hV1URpYK2jxEj8-U44 16958
polyatomic_complexes/src/complexes/quantum_theor_complex.py sha256=soRqLtgF3c0bPu2JLqIj6vWOCpmXishmC_VOBXMFXaE 34952
polyatomic_complexes/src/complexes/space_utils.py sha256=XSZWftjCMbRQ7WCTyzln5UKVvleqx9Ccz-8tVWrVWf0 17968
polyatomic_complexes/src/experiment/__init__.py sha256=Dzwb-9Bt4LHV_O1-cxz2W7pFNXchSGjWUiLJxZvNYf4 208
polyatomic_complexes/src/experiment/process_esol.py sha256=C5qhy1BuFaEYPnVq-VEcjBWjBaBzWRZ_J2_chu4Zffk 3417
polyatomic_complexes/src/experiment/process_freesolv.py sha256=4DwsVTj0MgtVW4a4_B-jbokmaDsV89f_d2_4nJWft7w 3443
polyatomic_complexes/src/experiment/process_lipophilicity.py sha256=8Bud_wQjVrT7C0q_yuW7shMaEAbuvjMhfu5GbhuFmLs 3471
polyatomic_complexes/src/experiment/process_materials_project.py sha256=OBw4QeQraW4hLtzOycGTVRWTQYNTjEDQrM21eGsO9ik 3823
polyatomic_complexes/src/experiment/process_mp_jdft2d.py sha256=NmA1ng3sP5pf7srEj9iSG0vMl-ddBb0I4oSsL7kGPxs 3886
polyatomic_complexes/src/experiment/process_photoswitches.py sha256=0mCbE4rDo9GnlPplAJFEIfVQ_8lvSps_MG-X9aZLYIY 3471
polyatomic_complexes/tests/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
polyatomic_complexes/tests/test_atoms.py sha256=2Ca_Xp_tcoebwCHri5WTCmh8RVIbsZo8j0lU5khjm1s 2283
polyatomic_complexes/tests/test_geom.py sha256=AeBKi-fQEQxPTAP8WDKFPpCjrhh-tuDYR2UXAS5Kt-Q 37762
polyatomic_complexes/tests/test_geom_unique.py sha256=MId9P7_8ubPKt0Gsaqoe4hjBIwsNEvh_4qXF0kh4rvg 17534
polyatomic_complexes/tests/test_large_geom.py sha256=waQXBVDqgedFDrgWXXexZF-whFxO81XunzaUIBCW2Bs 4166
polyatomic_complexes/tests/test_polyatoms.py sha256=Z1B1gEDUwObhaj5zhHhR5qmOeQ2GCJUFEwZido5MIdk 2274
polyatomic_complexes/tests/test_small_quantum.py sha256=7yw3_SOPlYCJ9Ir8D_HFLE6fEtYmMh6LwYZ1BEJnpG4 1378
polyatomic_complexes-1.0.7.dist-info/LICENSE sha256=R3cgYedGG3Lb43-K_LKMU_nxGdLqZsuO1wXNLStzhDI 1070
polyatomic_complexes-1.0.7.dist-info/METADATA sha256=yB560y5Vy5qW1_-ZNKZ6dsMZCzb94Pr1NAHGt__VJys 1305
polyatomic_complexes-1.0.7.dist-info/WHEEL sha256=PZUExdf71Ui_so67QXpySuHtCi3-J3wvF4ORK6k_S8U 91
polyatomic_complexes-1.0.7.dist-info/top_level.txt sha256=gtLsoiXASQoZT1ZhKIzXfbC3XagE7rcdZx9Vkv1kGzs 21
polyatomic_complexes-1.0.7.dist-info/RECORD — —

top_level.txt

polyatomic_complexes