MED_index_calc: Moleculors mean electronic distribution index

In FedericoViv/Moleculors:

Description

This function define the mean electronic distribution as follow: mED = 'number of coniugated double bonds/ number of atoms in the H suppresed matrix' + 'number of electron donators groups'/number of the double bonds * max distance from the double bonds - 'number of electron actractor groups'/number of the double bonds * max distance from the double bonds a donator group is: C-C/OH/OR/NH2/NHR/NR2/SH/SR while an actractor is: NO2/CN/F/Cl/Br/I/C—C

Usage

MED_index_calc()

Value

mean electronic distribution index. Value is stored in Ouput_descp environment.

Examples

Unsaturation_index_calc()

FedericoViv/Moleculors documentation built on Jan. 17, 2022, 12:23 a.m.