DP4

This notebook demonstrates the calculation of DP4 for nankakurine A (15a) according to the protocol reported by Goodman group¹.

The RData file, Smith-DP4-example.RData, can be used to reproduce the procedure of the DP4 calculation by using the Student t Distribution.

Prerequisite

1. Python 3+
2. scipy，numpy and sklearn, jupyter

中文版

Gaokeng Xiao. http://blog.molcalx.com.cn/2020/10/10/dp4-probability.html

Reference

[1] Smith, S. G.; Goodman, J. M. Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability. J. Am. Chem. Soc. 2010, 132 (37), 12946–12959. https://doi.org/10.1021/ja105035r.