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CG Mapping Operator Graphs

This is the code for Chakraborty, M., Xu, C., & White, A. D. (2018). Encoding and selecting coarse-grain mapping operators with hierarchical graphs. The Journal of chemical physics, 149(13), 134106.

@article{chakraborty2018encoding,
  title={Encoding and selecting coarse-grain mapping operators with hierarchical graphs},
  author={Chakraborty, Maghesree and Xu, Chenliang and White, Andrew D},
  journal={The Journal of chemical physics},
  volume={149},
  number={13},
  pages={134106},
  year={2018},
  publisher={AIP Publishing LLC}
}

This code is not actively maintained.

Run Unit Tests

docker run --rm -it -v LOCATION_OF_REPO:/home/jovyan/mapping-graphs/ whitelab/python-rdkit bash
cd mappings-graphs && tox
exit