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