Wheelodex » Projects » massspecgym

massspecgym

View on PyPI — Reverse Dependencies (0)

1.1.1 massspecgym-1.1.1-py3-none-any.whl

Wheel Details

Project: massspecgym
Version: 1.1.1
Filename: massspecgym-1.1.1-py3-none-any.whl
Download: [link]
Size: 57345
MD5: 2aa699a93cf905172712bcd45358f086
SHA256: f07e0d2110d0f757c28e8751955570d0fa5ce094024ae8584df97ac7d4dd172b
Uploaded: 2024-11-10 13:17:43 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: massspecgym
Version: 1.1.1
Summary: MassSpecGym: A benchmark for the discovery and identification of molecules
Author: MassSpecGym developers
Author-Email: roman.bushuiev[at]uochb.cas.cz
License: MIT
Classifier: Programming Language :: Python :: 3.11
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.11
Requires-Dist: torch (==2.3.0)
Requires-Dist: pytorch-lightning (==2.2.5)
Requires-Dist: torchmetrics (==1.4.0)
Requires-Dist: torch-geometric (==2.5.3)
Requires-Dist: tokenizers (==0.19.1)
Requires-Dist: numpy (==1.24.4)
Requires-Dist: rdkit (==2023.9.4)
Requires-Dist: myopic-mces (==1.0.0)
Requires-Dist: matchms (==0.26.2)
Requires-Dist: wandb (==0.17.0)
Requires-Dist: huggingface-hub (==0.23.2)
Requires-Dist: seaborn (==0.13.2)
Requires-Dist: chemparse (==0.3.1)
Requires-Dist: chemformula (==1.3.1)
Requires-Dist: networkx (==3.3)
Requires-Dist: selfies (==2.1.2)
Requires-Dist: black (==24.4.2); extra == "dev"
Requires-Dist: pytest (==8.2.1); extra == "dev"
Requires-Dist: pytest-cov (==5.0.0); extra == "dev"
Requires-Dist: jupyter (==1.0.0); extra == "notebooks"
Requires-Dist: ipywidgets (==8.1.3); extra == "notebooks"
Requires-Dist: h5py (==3.11.0); extra == "notebooks"
Requires-Dist: scikit-learn (==1.5.0); extra == "notebooks"
Requires-Dist: pandarallel (==1.6.5); extra == "notebooks"
Provides-Extra: dev
Provides-Extra: notebooks
Description-Content-Type: text/markdown
License-File: LICENCE
[Description omitted; length: 11587 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.38.4)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
massspecgym/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
massspecgym/definitions.py sha256=R7OBvb-g8aU3we991F4hlzFzPfDRKJIHfbC-Y3Vx7_0 1264
massspecgym/utils.py sha256=YiDKpq9L26FoITXKR7aSkO8T9elB6SXUlir0OtFZVVk 16730
massspecgym/data/__init__.py sha256=XGqMAbBqnWa7J7R3coG48z2tgLRwOX-IhwqVBApL7tc 187
massspecgym/data/data_module.py sha256=FWPWfiIkkkES8WxfKjeYA_pUscSgaB9qYWA6VnsaEPA 3889
massspecgym/data/datasets.py sha256=7YTi8TzQ20CW_lej0aegDxajaYnmOGTE1RzgUXHmRio 9390
massspecgym/data/transforms.py sha256=oTzOjiZV7TRrDACIVJHlgAM7gJkg5-Z89l8eZF7QZYo 7269
massspecgym/data/transforms_with_docstrings_cleaned.py sha256=oRf3JHOFLfhmNFYJykSwzSHJPHI5msArmtp813MyJPw 7219
massspecgym/data/transforms_with_docstrings_fixed.py sha256=BdOXqd4DbLIgaLeyG_RLzhAlALy7JEG-G_HaRZRQYm4 7219
massspecgym/models/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
massspecgym/models/base.py sha256=xlXr9rJfg7Sa8vYyzdW_xwg6dXSHQaf2JV9QYfJBGrE 5960
massspecgym/models/layers.py sha256=0m1o3dDeGO-FlaZ0i1BGXwgELCyLuntkA6hFYl45Nao 3821
massspecgym/models/tokenizers.py sha256=ZenfKAlmOhm2Aj40o-W11b-BGwgnVWfFX_ZKzlYWW00 6108
massspecgym/models/de_novo/__init__.py sha256=0Boch9l5c_yBxJ5QYwpdZOc7Ed27KpSDuWTTVVrgdYc 244
massspecgym/models/de_novo/base.py sha256=U3YgKfe22By3c5azT8SRkTvwvFGO5tNbQzaX8-3jNZo 9393
massspecgym/models/de_novo/dummy.py sha256=yv8ESoSmx3Q20GNnq8EeMeRAOOl7-T-kO7ub2WaqYkk 1714
massspecgym/models/de_novo/random.py sha256=ZZseki4jf2N5NC-iyXVva53cfSLmw7IZQMba-uo6NAY 82383
massspecgym/models/de_novo/smiles_tranformer.py sha256=ibmgMI4FAgiNsRpyExWhb5-TNQnoUU3xr81d_Te7L28 8238
massspecgym/models/retrieval/__init__.py sha256=-SzVN-OYNtsbPfZSezcq_JYMQs1mnSQXfJWCvo4S7ak 365
massspecgym/models/retrieval/base.py sha256=QWowBCw4yX99OZmti_laxTn2U3DpJp-0n0hacWWrsMo 7408
massspecgym/models/retrieval/deepsets.py sha256=1tEdndUh8ZjtliK5E8HF9HRRgxqY_SzrhI60UI1_Frw 3514
massspecgym/models/retrieval/fingerprint_ffn.py sha256=D2dGI5n--T_9mgUVo1APT5ayFUFm5ougy07V85Nrg8A 1999
massspecgym/models/retrieval/from_dict.py sha256=9dfVJVyP8cEzfAgEcEkuUso7fr2xyDbxycnK1Fhqd_k 2272
massspecgym/models/retrieval/random.py sha256=yFSaTTP4o0UAhO7MxNjXPePM0W3IkvLrS4l8i549oI0 672
massspecgym/models/simulation/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
massspecgym/models/simulation/base.py sha256=BvM9uUF4skqcKrb5R4Vw26k1jrOADWcC1RybyNMwN_Y 1805
massspecgym-1.1.1.dist-info/LICENCE sha256=FR-i_Beh67AjFiekOMbwxhWWnV6xbLSo2XHnYTUYjGg 1078
massspecgym-1.1.1.dist-info/METADATA sha256=r2nWrvckfdX7fZ5UwnyjmJ4IQj_hH7Ohl5Tz6VyioiQ 13158
massspecgym-1.1.1.dist-info/WHEEL sha256=2wepM1nk4DS4eFpYrW1TTqPcoGNfHhhO_i5m4cOimbo 92
massspecgym-1.1.1.dist-info/top_level.txt sha256=My884BJmzIuWViMy4QVKcJ-zCWQeqXpX_236dwfH4bU 12
massspecgym-1.1.1.dist-info/RECORD — —

top_level.txt

massspecgym