Wheelodex » Projects » reaction-utils

reaction-utils

View on PyPI — Reverse Dependencies (0)

1.8.0 reaction_utils-1.8.0-py3-none-any.whl

Wheel Details

Project: reaction-utils
Version: 1.8.0
Filename: reaction_utils-1.8.0-py3-none-any.whl
Download: [link]
Size: 95797
MD5: aa2ad818470116be9da4863376e5ffc1
SHA256: b6f1abb23f10a59d3c132dc6b1582dbb0fd9b223895adb4cab5dd6b835c66c84
Uploaded: 2024-12-18 15:41:33 +0000

dist-info

METADATA · WHEEL · RECORD

METADATA

Metadata-Version: 2.1
Name: reaction_utils
Version: 1.8.0
Summary: Utilities for working with reactions, reaction templates and template extraction
Author: Genheden, Samuel
Author-Email: samuel.genheden[at]astrazeneca.com
Home-Page: https://github.com/MolecularAI/reaction_utils/
Project-Url: Documentation, https://molecularai.github.io/reaction_utils/
Project-Url: Repository, https://github.com/MolecularAI/reaction_utils/
License: Apache-2.0
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.9,<3.13
Requires-Dist: Deprecated (<2.0.0,>=1.2.13)
Requires-Dist: PyYAML (<7.0.0,>=6.0.1)
Requires-Dist: apted (<2.0.0,>=1.0.3)
Requires-Dist: cgrtools (<5.0.0,>=4.1.35)
Requires-Dist: dask (>=2024.4.1)
Requires-Dist: metaflow (<3.0.0,>=2.6.3)
Requires-Dist: numpy (<2.0.0,>=1.0.0)
Requires-Dist: onnxruntime (<1.17.0); extra == "models"
Requires-Dist: pandas (<3.0.0,>=1.0.0)
Requires-Dist: py7zr (<0.19.0,>=0.18.7)
Requires-Dist: pydantic (<3.0.0,>=2.8.2)
Requires-Dist: rdchiral (<2.0.0,>=1.1.0)
Requires-Dist: rdkit (<2024.0.0,>=2023.9.1)
Requires-Dist: scipy (<2.0.0,>=1.11.4)
Requires-Dist: swifter (<2.0.0,>=1.0.9)
Requires-Dist: urllib3 (<2.0.0,>=1.2.26)
Requires-Dist: wrapt-timeout-decorator (<2.0.0,>=1.3.12)
Requires-Dist: xxhash (<3.0.0,>=2.0.0)
Provides-Extra: models
Description-Content-Type: text/markdown
[Description omitted; length: 4621 characters]

WHEEL

Wheel-Version: 1.0
Generator: poetry-core 1.9.1
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
rxnutils/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/chem/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/chem/augmentation.py sha256=D5MbZMJ5PwL4_uGsgepphrB0Eo5vakVBFopVZLz7d40 818
rxnutils/chem/cgr.py sha256=py8EykKEJLQ4RK0p2T5Loe7L23lyY7rgW4LtW9l9nzo 5339
rxnutils/chem/disconnection_sites/atom_map_tagging.py sha256=oomezIQjL92ejmyHXKG1p_cVMN-K0p4yHVWDP2sv6EM 5485
rxnutils/chem/disconnection_sites/tag_converting.py sha256=NKZrTEXXCBEDokudc075bJqs6Bqfmy_-tMqmKYyawEA 6277
rxnutils/chem/features/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/chem/features/rxnfp_runner.py sha256=km8V2ISOi8YP0e9kBChjPp4nJtFe2Equ_cMnnqVED3M 2486
rxnutils/chem/features/sc_score.py sha256=J4SByNdTHta6jmq_kruCjJ6XT8wyq7Xwp3YHMcOAW9o 2016
rxnutils/chem/reaction.py sha256=waPo6gc8YkufGujG-zii6c6NHCJtzO7FJX1DHdRzzUw 24329
rxnutils/chem/rinchi/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/chem/rinchi/download_rinchi.py sha256=eeRbXqT2k8lc1Dws-crfG6iY2cWjCgmYfv4vDOY9268 3031
rxnutils/chem/rinchi/rinchi_api.py sha256=n6ROnTtaKsbJd_LQlvuaKZE3q0TxpeCZZ3vbmyu0v7w 3026
rxnutils/chem/template.py sha256=nlBBir1TOdXQ5EfVPhb63_2W-DutjE3IRmEpfgnsFv0 15115
rxnutils/chem/utils.py sha256=tsV3KHyRyeBpyYvAPD5sUeMXg5KlWEaBk1O06hFz7PY 28475
rxnutils/data/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/data/base_pipeline.py sha256=TogTyL8buT35mPDtHQEhwLsazkWi4fxrhVI-nhPgOrw 2368
rxnutils/data/batch_utils.py sha256=9IcCh1z46DQUkUgczsQiYLQQ1VEOR0WpZ4nxHu9FzLo 4981
rxnutils/data/clean_pipeline.yml sha256=xGEwy7iCJ3K2_1QbXViRkMgWSxiRrHfycrva6wAsMfQ 581
rxnutils/data/mapping.py sha256=0y_Rzy7KhyCLadQE-JL26fCYPQMkmS4bzwMOCw5WBCk 2614
rxnutils/data/mapping_pipeline.py sha256=jDfVWUnRXtyvrgdnsPhdZY2BdiKaQeZPCWuV74hQIEw 2020
rxnutils/data/ord/README.md sha256=Ric4JDmTVgpMHBYJf6ZfYMcFpXpHQKMpJnDnp_1sf54 1626
rxnutils/data/ord/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/data/ord/import_ord_dataset.py sha256=3w_juoYJmfA6bh3iCUCjlj1TBAb35SIuUnWQeDVdDaY 2497
rxnutils/data/ord/preparation_pipeline.py sha256=kxvA6a4eTzD_fketBvpke46tBs1aAreGbcEC1iBrYzU 1743
rxnutils/data/uspto/README.md sha256=DVUe9G3rV9YzEu3feDMPY7yuD-WtK94AzwdhSNrXWnE 1260
rxnutils/data/uspto/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/data/uspto/combine.py sha256=lu-FA7jwoWdsknXPiKNIL5PNnNk-LxudOWQ17-1DVyg 1990
rxnutils/data/uspto/download.py sha256=hd53el97VnlAy2IB0WKuxWu5dRKB_mtw2zic2aXB66c 1896
rxnutils/data/uspto/preparation_pipeline.py sha256=Nd43DEygDCUmUpTorEUzOzSVL7DkIGYOf9Zky0CXcRw 1670
rxnutils/data/uspto/uspto_yield.py sha256=q6OTQFkhe5tfVUEraagUtP-PMw89tIIEjzeergogbCg 1779
rxnutils/pipeline/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/pipeline/actions/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/pipeline/actions/dataframe_mod.py sha256=4SrK4lsmQHvUDPG0vqayNMgsTJHDhecEAUY4MjPc6-I 5986
rxnutils/pipeline/actions/reaction_mod.py sha256=wz4nmPgJ12zUHCFUK-N6JMaETaou0lsQacLtp34TSuM 21371
rxnutils/pipeline/actions/reaction_props.py sha256=N9WI9mCFaBkc4MgBxaHLfTJGB3ogfxNbJWLg7pevUQI 32897
rxnutils/pipeline/actions/templates.py sha256=Qu4BsbFQKZmJaUNZR9zNa87zSs3dgQNn3yRLnN1Broc 4670
rxnutils/pipeline/base.py sha256=qHFkHDs7kbt9GCg03H7V5xFzArje3CdQ3M2uFfdggJk 5347
rxnutils/pipeline/runner.py sha256=uQOLqq4lWlkXHl51CdRwfM28C6Y7ftKyXmreWC7tUu4 3111
rxnutils/routes/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/routes/base.py sha256=jwe9hs3rXlW90dRXIPK0CI6FzTCEadgPk43bWlb6fuM 29973
rxnutils/routes/comparison.py sha256=NF1Vil3H3OfMkyx9C4V5Evi6ULqaIyW_KScmPXxVUM4 8303
rxnutils/routes/deepset/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/routes/deepset/featurizers.py sha256=yTDRKLPBuPixuHFp-UaGV4kZfZ3xA6UULiXo5pgcP0o 4416
rxnutils/routes/deepset/scoring.py sha256=ZR0m-trFTh5J_vBQ40vDDO6R9pv-V_JFfysNPlDx2AE 3540
rxnutils/routes/image.py sha256=QGJCH-WQjO-Ytyr4HLKZpeDfYntCNzRpC91uD3T5W3E 11087
rxnutils/routes/readers.py sha256=KgnQSmWh5wxjmxybohxAGfEhy3NHwQrzufH6LXrou7A 8366
rxnutils/routes/retro_bleu/__init__.py sha256=CiNWxX-pgr25xBUcMyYycD2Tx3vmUAHKMt2-Bs0y0zo 139
rxnutils/routes/retro_bleu/ngram_collection.py sha256=BzmR4vuFMnQxK4exFrLE3wb6ryt_QPu3gCOa8l5RCDM 3491
rxnutils/routes/retro_bleu/scoring.py sha256=-WTDVREuaUE_q1qAB-ygISWGQFIZBqd5vyaE9KcF0HA 1598
rxnutils/routes/scoring.py sha256=BrAEjQRiK-GefjDm8cgwLE92dePYyqa1w_K4h6IPRnE 5343
rxnutils/routes/ted/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/routes/ted/distances_calculator.py sha256=KdTnVNshDJlAWPgR3U1ksIf7iwCK694bOympnRYMeOA 1443
rxnutils/routes/ted/reactiontree.py sha256=Q9zp8AbTKqpZriwjZUN2QV4kOjDd09FuSa_0G3dylqY 11052
rxnutils/routes/ted/utils.py sha256=K8R9H10c_Rl7b31aqTqvPf5A9-cNcxiO_IFS65k1V58 3831
rxnutils/routes/utils/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
rxnutils/routes/utils/validation.py sha256=aTTrwpSr3AnObXeRpLdqgdrckmZH7ByrPV-fHkD6dko 1058
reaction_utils-1.8.0.dist-info/LICENSE sha256=CLz3gd-0f4Sw4Nmlfo9xfCQbqjjIhN1I1t6L5BeCvTM 11365
reaction_utils-1.8.0.dist-info/METADATA sha256=feZHWI7U3aCdcHGxvAn0bPELlCxTS8st008EQFOzXjc 6226
reaction_utils-1.8.0.dist-info/WHEEL sha256=Nq82e9rUAnEjt98J6MlVmMCZb-t9cYE2Ir1kpBmnWfs 88
reaction_utils-1.8.0.dist-info/RECORD — —