Jilek Robert J, Cramer Richard D
Tripos Inc., 1699 South Hanley Road, St. Louis, Missouri 63144, USA.
J Chem Inf Comput Sci. 2004 Jul-Aug;44(4):1221-7. doi: 10.1021/ci049961d.
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.
