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fepops

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1.8.2 fepops-1.8.2-py3-none-any.whl

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Project: fepops
Version: 1.8.2
Filename: fepops-1.8.2-py3-none-any.whl
Download: [link]
Size: 32936
MD5: c503a418115081f11171ed81f3b22727
SHA256: 492a0d7573bd9ad8858d6b2a5987de41de9948e969c6368e9fb40668fcc80c95
Uploaded: 2023-11-02 09:26:01 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: fepops
Version: 1.8.2
Summary: OpenFEPOPS; A Python implementation of the FEPOPS molecular similarity method
Author: Yan-Kai Chen, Steven Shave
Project-Url: Homepage, https://github.com/JustinYKC/FEPOPS
Keywords: molecular similarity,ligand based virtual screening
Requires-Python: >=3.9
Requires-Dist: rdkit (<2023.9.1,>=2022.9.2)
Requires-Dist: numpy (>=1.22.4)
Requires-Dist: pandas (>=1.5.0)
Requires-Dist: scikit-learn (>=1.3.0)
Requires-Dist: scipy (>=1.7.0)
Requires-Dist: torch
Requires-Dist: fast-pytorch-kmeans (>=0.1.9)
Requires-Dist: fire (>=0.5.0)
Requires-Dist: tqdm (>=4.48.0)
Requires-Dist: black (==23.3.0); extra == "dev"
Requires-Dist: pytest (==7.4.0); extra == "dev"
Requires-Dist: build (==0.10.0); extra == "dev"
Provides-Extra: dev
Description-Content-Type: text/markdown
License-File: LICENSE.md
[Description omitted; length: 13585 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.41.3)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
fepops/__init__.py sha256=5xxpriz9G5KXDXDisfDpotYL-9msAOX0_-vzEdRWbuI 84
fepops/__main__.py sha256=qaVT-EvI1OrQ6djTfEy8ianhiReFTEQ7eNs7MiQZz1o 6489
fepops/fepops.py sha256=RRLuZtWzCwLXrqnB3K-6uR8SbmJoXoVU4gUI2T70z5Q 41896
fepops/fepops_persistent/__init__.py sha256=Ar02hAsVTXkVF1vT_5b4mXAV1NkQ7i43uJE7IiQZ96M 241
fepops/fepops_persistent/fepops_persistent_abc.py sha256=GgTw2x6bmMZS2eHASlqai1zdZLVAjiOml8dBSR7HbJk 18945
fepops/fepops_persistent/fepopsdb_json.py sha256=7L01aXh5zmUOPSknuPTKTd4Ir8C728c6MH7U2vql7kA 5870
fepops/fepops_persistent/fepopsdb_sqlite.py sha256=y7d5WEeSPHcsOu06go2s6ew4bhYcgYFoMgYLcxNWXfQ 7690
fepops/fepops_persistent/utils.py sha256=M3UolRkolH1I_94AsOuYn6R_2DxqE4X9k3zLh2vL5xc 713
fepops/utils/__init__.py sha256=NksREuxd9ya2mtPYsdqla2vVik9w24PBGK-Bai4b7w0 158
fepops/utils/dude_preprocessor.py sha256=c7xXlyaw9q9GPMTfIREYf-IqCz4L8OmtiYvBlZ3XADo 6425
fepops/utils/mol_filter.py sha256=60pGt1BCFs4Da34ER9UMNqM0lEXJwDDfEb6SQaG0mhU 5627
fepops-1.8.2.dist-info/LICENSE.md sha256=-3a7dF3poBr-Zz98Rz5HQmGfUxqEpyT2uX28Ko-Spi4 1068
fepops-1.8.2.dist-info/METADATA sha256=exHTjfMPoTs7bcKGy7iMUOfvzSbwLTbf_wDgNwjCdX4 14420
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fepops-1.8.2.dist-info/entry_points.txt sha256=QvDWuSW3V8CKoV9icDA_lFjwRVJc1SzZSSodhwMU84g 61
fepops-1.8.2.dist-info/top_level.txt sha256=W6Jl1BWg1bdK5rNYiLRuoBSG8UrzA-eFGIqLj3WPHfk 7
fepops-1.8.2.dist-info/RECORD — —

top_level.txt

fepops

entry_points.txt

[console_scripts]
fepops = fepops.__main__:fepops_entrypoint