doi: 10.1021/ci049961d.
Topomers: a validated protocol for their self-consistent generation
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- PMID: 15272829
- DOI: 10.1021/ci049961d
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Topomers: a validated protocol for their self-consistent generation
J Chem Inf Comput Sci.
2004 Jul-Aug.
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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