molvecgen

Molecular vectorization and batch generation. A further development of the SMILES enumeration package: https://github.com/EBjerrum/SMILES-enumeration

Installation

If you downloaded/cloned the code:

python setup.py install

or directly from the repository

python -m pip install git+https://github.com/EBjerrum/molvecgen

Usage

See some basic examples in the Examples.ipynb

Bibliography

If you use SMILES augmentation please cite: SMILES enumeration as Data Augmentation for Network Modeling of Molecules

@article{DBLP:journals/corr/Bjerrum17,
  author    = {Esben Jannik Bjerrum},
  title     = {{SMILES} Enumeration as Data Augmentation for Neural Network Modeling
               of Molecules},
  journal   = {CoRR},
  volume    = {abs/1703.07076},
  year      = {2017},
  url       = {http://arxiv.org/abs/1703.07076},
  timestamp = {Wed, 07 Jun 2017 14:40:38 +0200},
  biburl    = {http://dblp.uni-trier.de/rec/bib/journals/corr/Bjerrum17},
  bibsource = {dblp computer science bibliography, http://dblp.org}
}