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2.0.0 mol_coma-2.0.0-py3-none-any.whl

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Project: mol-coma
Version: 2.0.0
Filename: mol_coma-2.0.0-py3-none-any.whl
Download: [link]
Size: 3867574
MD5: 75f7420111ab0879c32bbdee5ad9cf2d
SHA256: 760a7cff78089d47fcd020299e5e81e956b3cb0499f4bfe2e5fee8e4361a0a11
Uploaded: 2023-10-10 01:55:00 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: mol-coma
Version: 2.0.0
Summary: Choi, J., Seo, S. & Park, S. COMA: efficient structure-constrained molecular generation using contractive and margin losses. J Cheminform 15, 8 (2023). https://doi.org/10.1186/s13321-023-00679-y
Author: Jonghwan Choi
Author-Email: jonghwanc[at]hallym.ac.kr
Home-Page: https://github.com/mathcom/mol-coma
Keywords: coma,mol-coma
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Dist: numpy (>=1.19.5)
Requires-Dist: scikit-learn (>=0.20.0)
Requires-Dist: rdkit (>=2022.3.3)
Requires-Dist: torch (>=1.10.1)
Requires-Dist: jupyter (>=1.0.0)
Requires-Dist: scipy (>=1.5.3)
Requires-Dist: networkx (>=2.3)
Requires-Dist: pandas (>=1.1.5)
Requires-Dist: tqdm (>=4.64.0)
Requires-Dist: requests (>=2.28.0)
Requires-Dist: matplotlib (>=3.3.4)
Requires-Dist: seaborn (>=0.11.2)
License-File: LICENSE
[No description]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.41.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
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coma/dataset.py sha256=3hBZ4pbP-anB0OLKnxJYulknk_6w8woHSWMc1hOqCI0 7332
coma/evaluate.py sha256=5GN1E_16W5Qtc29RoiILNXgCBmBr58IVMtqE4zuCieo 6886
coma/fpscores.pkl.gz sha256=ENzvk0DIc-e5h5JEYbCvU2Xrjdlr5gcgPevo3fgMHnM 3848394
coma/properties.py sha256=B2J4-8bXkTvRK2m7SU9kLPV1ivBCueWp1FG7jE2gzKI 4875
coma/sascorer.py sha256=gACuw9RST3Rw_H1nUzM_27gFTbhpA6bbL1qqAOanf-w 5693
coma/vae.py sha256=ZXlYj8m9-8SsB_G0htKj7A5uygBWja1D7kREjrL3z10 36448
mol_coma-2.0.0.dist-info/LICENSE sha256=lKWaQTrdc3GDThiy1e-dffu_pctuUYBA2ra64yHMdGI 1500
mol_coma-2.0.0.dist-info/METADATA sha256=tXMQ6R6Gbko16tu19788cFXELJui8JyXroVtCvPpjJY 1038
mol_coma-2.0.0.dist-info/WHEEL sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A 92
mol_coma-2.0.0.dist-info/top_level.txt sha256=SC4C_3Ce9b0NJaeyQ8K73Nw3dAGdbyL4-dZMqfZGAUs 5
mol_coma-2.0.0.dist-info/RECORD — —

top_level.txt

coma