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.
Jilek
Robert J
RJ
Tripos Inc., 1699 South Hanley Road, St. Louis, Missouri 63144, USA.
Cramer
Richard D
RD