Topomers: A Validated Protocol for Their Self-Consistent Generation

  title={Topomers: A Validated Protocol for Their Self-Consistent Generation},
  author={Robert J. Jilek and Richard D. Cramer},
  journal={Journal of chemical information and computer sciences},
  volume={44 4},
The hypothesis underlying topomer development is that describing molecular structures consistently may be at least as productive as describing them more realistically but incompletely. A general protocol is detailed for deterministically generating self-consistent shapes of molecular fragments from their topologies. These and other extensions to the topomer methodology are validated by repetition of earlier benchmark studies. 

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Method for selecting an optimally diverse library of small molecules based on validated molecular structural descriptors

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