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chem-ant

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0.1.2 chem_ant-0.1.2-py3-none-any.whl

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Project: chem-ant
Version: 0.1.2
Filename: chem_ant-0.1.2-py3-none-any.whl
Download: [link]
Size: 35006
MD5: 063a0161b218007ce2c4bb98f16ddd5d
SHA256: c6191a93074ab37232724a78666d00c9c83790d6572d89cc451c86308a186f29
Uploaded: 2024-11-02 11:24:40 +0000

dist-info

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

METADATA

Metadata-Version: 2.1
Name: chem_ant
Version: 0.1.2
Summary: Select materials to output molecules similar to the target molecule with MCTS Solver and Genetic Programming.
Author: Akihiro Kuroiwa, ChatGPT of OpenAI, Perplexity AI
Author-Email: akuroiwa[at]env-reform.com,
Home-Page: https://github.com/akuroiwa/chem-ant
License: GNU/GPLv3+
Keywords: evolutionary algorithms,genetic programming,gp,mcts,mcts solver,cheminformatics,chemoinformatics
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Education
Classifier: Operating System :: OS Independent
Classifier: License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Software Development
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Medical Science Apps.
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Platform: any
Requires-Python: >=3.8, !=3.10.*
Requires-Dist: rdkit
Requires-Dist: mcts
Requires-Dist: deap
Requires-Dist: mcts-solver
Requires-Dist: pandas
Requires-Dist: biopython
Requires-Dist: openbabel-wheel
Requires-Dist: transformers; extra == "classification"
Requires-Dist: chem-classification; extra == "classification"
Provides-Extra: classification
Description-Content-Type: text/markdown
License-File: LICENSE
[Description omitted; length: 576 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (75.3.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
chem_ant/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
chem_ant/create_vina_config.py sha256=aM15GU2UqhVF_Te0DP3VcQ1lBAQZXzJ6A1XFdlx00VE 5870
chem_ant/prepare_experiment.py sha256=xiYEYtmocZFfhHwpnWCiM95-gzTOvUgRn3NO0cIq2gs 5973
chem_ant/run_experiment.py sha256=CcQtmIs3oOKeilRmmcne1G6-8XXFxJ4gpM8SwQPJVAo 2150
chem_ant/select_ligands.py sha256=1omHWt4x7SL46kFKSK1tVOnEdnSUCHRiOTnHrZFU83Y 2166
chem_ant/similarity_ant.py sha256=ibNfR04pAE8Lb-0TNxic84KltrqUbfndapO2osYZGug 16437
chem_ant/similarity_mcts.py sha256=_LIrXJ-jsVQ5ojQpmCWDdSPKxb3DkMmyCxlfxa3xN5w 21847
chem_ant/smiles.csv sha256=KrLjMzgOH68sfz4fvyKCgb1y2BNUrhf7zN_AisEijIQ 6301
chem_ant-0.1.2.data/data/smiles.csv sha256=KrLjMzgOH68sfz4fvyKCgb1y2BNUrhf7zN_AisEijIQ 6301
chem_ant-0.1.2.dist-info/LICENSE sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY 35149
chem_ant-0.1.2.dist-info/METADATA sha256=PnGeQ0_c3zsiH7Y5riD2LrxP30JuLIsr50pYjSZhPH4 2137
chem_ant-0.1.2.dist-info/WHEEL sha256=P9jw-gEje8ByB7_hXoICnHtVCrEwMQh-630tKvQWehc 91
chem_ant-0.1.2.dist-info/entry_points.txt sha256=PQh41XcVEVGPAD3Te0Xc0qqSkVHr_8FVIjbl8E8eOus 394
chem_ant-0.1.2.dist-info/top_level.txt sha256=sWWa6gR5w-RB_5z4QbHzZRZYiOm6qIteN7voggrPQCc 9
chem_ant-0.1.2.dist-info/RECORD — —

top_level.txt

chem_ant

entry_points.txt

[console_scripts]
create-vina-config = chem_ant.create_vina_config:main
prepare-experiment = chem_ant.prepare_experiment:main
run-experiment = chem_ant.run_experiment:main
select-ligands = chem_ant.select_ligands:main
similarity-ant = chem_ant.similarity_ant:console_script
similarity-genMols = chem_ant.similarity_mcts:console_script2
similarity-mcts = chem_ant.similarity_mcts:console_script