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Molecular vectorization and batch generation
Jupyter Notebook Python
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Esben Jannik Bjerrum
Latest commit b7495f8 May 10, 2019
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molvecgen Added a chemception vectorizer and updated the Examples file May 10, 2019
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Examples.ipynb Added a chemception vectorizer and updated the Examples file May 10, 2019
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README.md Create README.md Dec 10, 2018
setup.py Added files for vectorization and batch generation objects + Example … Dec 10, 2018

README.md

molvecgen

Molecular vectorization and batch generation

Installation

python setup.py install

Usage

See some basic examples in the Examples.ipynb

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