Topomers: A Validated Protocol for Their Self-Consistent Generation
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Journal of chemical information and computer sciences
دوره 44 4 شماره
صفحات -
تاریخ انتشار 2004