Molecular Evolution: Automated Manipulation of Hierarchical Chemical Topology and Its Application to Average Molecular Structures

@article{Nachbar2000MolecularEA,
  title={Molecular Evolution: Automated Manipulation of Hierarchical Chemical Topology and Its Application to Average Molecular Structures},
  author={Robert B. Nachbar},
  journal={Genetic Programming and Evolvable Machines},
  year={2000},
  volume={1},
  pages={57-94}
}
A simple hierarchical data structure (tree) and associated set of algorithms (written in Mathematica) have been developed that permit the direct manipulation of the topology of a molecule while simultaneously maintaining valid chemical valence. Coupled with a genetic algorithm optimization engine, these computational tools can be used to optimize chemical structures under the guidance of an appropriate fitness function. A detailed study of the factors that influence the performance of the… CONTINUE READING

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