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Topomers: a validated protocol for their self-consistent generation
Robert J Jilek1, Richard D Cramer
1Tripos Inc., 1699 South Hanley Road, St. Louis, Missouri 63144, USA.
Abstract:
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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