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fepops

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1.8.3 fepops-1.8.3-py3-none-any.whl

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Project: fepops
Version: 1.8.3
Filename: fepops-1.8.3-py3-none-any.whl
Download: [link]
Size: 33050
MD5: b99bade0532378b1330001c750db0491
SHA256: 9513374c561980d27d22e8095319965c9ed1063775505f01d2fefab387456673
Uploaded: 2024-05-31 01:04:22 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: fepops
Version: 1.8.3
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 (0.43.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
fepops/__init__.py sha256=5xxpriz9G5KXDXDisfDpotYL-9msAOX0_-vzEdRWbuI 84
fepops/__main__.py sha256=jvkKQXpcYzmoN8IoEZ0DRi0FGmfzNN-o_vUbZfLsej0 6493
fepops/fepops.py sha256=Sq4B5ep0GaVjA7-Xqg-M3PsK_Eas1BCR9sISNFK3ZD4 42113
fepops/fepops_persistent/__init__.py sha256=Ar02hAsVTXkVF1vT_5b4mXAV1NkQ7i43uJE7IiQZ96M 241
fepops/fepops_persistent/fepops_persistent_abc.py sha256=Hl5p2Au49PvF9UgOqy4SwH4WnnmpP7Iwb7dt499HmH0 18949
fepops/fepops_persistent/fepopsdb_json.py sha256=7L01aXh5zmUOPSknuPTKTd4Ir8C728c6MH7U2vql7kA 5870
fepops/fepops_persistent/fepopsdb_sqlite.py sha256=nqgJcb_MKrb_jAwTD6ZIw97I4pdBGwArY6lvfVbcUHA 7696
fepops/fepops_persistent/utils.py sha256=qsX-3mEhuXdmuEKRlBPsHknRi2KczroQgikke4izqqk 714
fepops/utils/__init__.py sha256=NksREuxd9ya2mtPYsdqla2vVik9w24PBGK-Bai4b7w0 158
fepops/utils/dude_preprocessor.py sha256=WQE2D8-lNTGAywf2yZjy_0RdgtZaNNc2s6bc4YhIIIs 6441
fepops/utils/mol_filter.py sha256=7aY9onVYz5G05FfwlmY9eSnjpukj7XpL1gR2BD2yCL4 5628
fepops-1.8.3.dist-info/LICENSE.md sha256=-3a7dF3poBr-Zz98Rz5HQmGfUxqEpyT2uX28Ko-Spi4 1068
fepops-1.8.3.dist-info/METADATA sha256=qaCHkqTFmoQZz4-cBVuhR8CvnG2zQtQFqSpy6cxgR_U 14420
fepops-1.8.3.dist-info/WHEEL sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ 92
fepops-1.8.3.dist-info/entry_points.txt sha256=QvDWuSW3V8CKoV9icDA_lFjwRVJc1SzZSSodhwMU84g 61
fepops-1.8.3.dist-info/top_level.txt sha256=W6Jl1BWg1bdK5rNYiLRuoBSG8UrzA-eFGIqLj3WPHfk 7
fepops-1.8.3.dist-info/RECORD — —

top_level.txt

fepops

entry_points.txt

[console_scripts]
fepops = fepops.__main__:fepops_entrypoint