Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm

@article{Schneider2015GetYA,
  title={Get Your Atoms in Order - An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm},
  author={Nadine Schneider and Roger A. Sayle and Gregory A. Landrum},
  journal={Journal of chemical information and modeling},
  year={2015},
  volume={55 10},
  pages={2111-20}
}
Finding a canonical ordering of the atoms in a molecule is a prerequisite for generating a unique representation of the molecule. The canonicalization of a molecule is usually accomplished by applying some sort of graph relaxation algorithm, the most common of which is the Morgan algorithm. There are known issues with that algorithm that lead to… CONTINUE READING