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intermediate-generator

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0.1.0 intermediate_generator-0.1.0-py3-none-any.whl

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Project: intermediate-generator
Version: 0.1.0
Filename: intermediate_generator-0.1.0-py3-none-any.whl
Download: [link]
Size: 24894
MD5: 26007daf21d8e2faf2be84a57f607bee
SHA256: c0f4c01e3d85bd324f160911e1590bb1a78148a991e3cd8f0a1638213d9facd8
Uploaded: 2023-09-21 17:46:05 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: intermediate-generator
Version: 0.1.0
Summary: A molecular intermediate generator for relative binding free energy calculations
Author: Daan Jiskoot
Author-Email: djiskoot[at]vuw.leidenuniv.nl
Home-Page: https://github.com/daanjiskoot/Intermediate_generator
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Requires-Python: >=3.10
Requires-Dist: numpy (>=1.24)
Requires-Dist: pandas (>=2.0)
Requires-Dist: matplotlib (>=3.7)
Requires-Dist: seaborn (>=0.12)
Requires-Dist: rdkit (==2022.09.5)
Requires-Dist: selfies (==2.1.1)
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 151 characters]

WHEEL

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

RECORD

Path Digest Size
generator/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
generator/cli.py sha256=OXt3RKopPZpyt0ggWeWxEaLROe6DOceis3iIiAFm_-I 3638
generator/filters.py sha256=cJBwYgqoPOvXysk9bstcBFImedEqC2SMZDVg7geUbXI 19112
generator/fingerprint.py sha256=wt5XMLJ3BvJfBrASymREUihPikO_PQcId42oxetskh8 2455
generator/generation.py sha256=4Q7BT7KSIo_Xnpn0MacDWps8aVYNB6BQ4EwpOxcPdaE 27389
generator/intermediates.py sha256=-P9TztpGkmp474nDh7_RroWe3oE-CDYKBUp6bhfhhOk 5170
generator/scoring.py sha256=KPZMuIZwdMyDNOhuU3NdszYCwlPDvHdCwfpw4b5nCqc 29868
generator/visualization.py sha256=ri_O4GLnADKZdXTygFAGD4dFX7RpMrh7KnF71yqWTjo 8659
intermediate_generator-0.1.0.dist-info/LICENSE sha256=j75BmUydrg98dN-8AnkrZt4gQr4B4hRgNIhwSiUo4MQ 1068
intermediate_generator-0.1.0.dist-info/METADATA sha256=2yE0J67LyXH-5tMIouySmniBw_3IJY-vI5BVpGeF1Sg 1007
intermediate_generator-0.1.0.dist-info/WHEEL sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A 92
intermediate_generator-0.1.0.dist-info/entry_points.txt sha256=mLa5i_IucWX5h7eznsznn_b_diTLPVKE4gN1gWdzLsY 53
intermediate_generator-0.1.0.dist-info/top_level.txt sha256=8Wdy_HSJ63gwscWsKjavu64ISlew57o3DqZp_qc8SaQ 10
intermediate_generator-0.1.0.dist-info/RECORD — —

top_level.txt

generator

entry_points.txt

[console_scripts]
intermediates = generator.cli:main