Unified Generation of Conformations, Conformers, and Stereoisomers: A Discrete Mathematics-Based Approach
نویسندگان
چکیده
POFs 92 198 498 1219 3210 8418 22913 62415 173088 without zeros 13 18 30 46 78 126 224 380 687 The computation times (sec) on a Dual Core AMD Opteron Processor 265 were as follows: structure C6H12 C7H14 C8H16 C9H18 C10H20 C11H22 C12H24 C13H26 C14H28 abstract POFs 0s 0s 0s 0.2s 0.4s 1s 4s 16s 74sPOFs 0s 0s 0s 0.2s 0.4s 1s 4s 16s 74s without zeros 0s 0s 0s 0s 0s 0s 0.2s 0.4s 0.5s Note that for the cycloalkane examples, tests 1-6 do not exclude any candidate abstract POFs. By developing further combinatorial tests, it should be possible to reduce the number of candidates generated in this case also. 140 -
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