eigenvalues_descp_cacl: Moleculors adj matrix eigenvalues descriptors

In FedericoViv/Moleculors:

Description

This function define several descriptors from the eigenvalue of the adjmatrix: Epi represents the energy of the energy of the pi electrons of the molecule. It is define as the summatory of the eigenvalue i times the occupation number of the MO i, this can be 0,1 or 2. Since usually the orbital contains 2 electrons when the eigenvalue is positive and 0 when negative. We can redefine the Epi value as the summatory of the absolute value of the eigenvalue. Since the number of eigenvalues is equal to the number of atoms in the H depleted matrxi, if the number is ODD we will have 1 occupation number, this is automatically taken into account when adding the absolute values. e.g. Epi = 2 x +y1 + 2 x +y2 + 1 x +y3 + 0 x -y4 0 x -y5 LEDM "leading value of distance matrix" represent the max value of the eigenvalue of the Vdistance matrix. This descriptor can be a discriminant of molecules size in molecules series. Sparse CRI "characteristic root index" represent the sum of the positive eigenvalues of the sparse csi matrix. Such value is sensitive to the presence of heteroatoms in the molecule. Extadj_Vdegree_index and Extadj_Vdegree_max_index represent respectively the sum of the eigenvalues and the maximum value of the eigenvalues of the extended Vadj matrix for vertex degree. This descriptors are usually well correlated with physico-chemical properties and biological activities of organic compounds. Extadj_Veln_index and Extadj_Veln_max_index represent respectively the sum of the eigenvalues and the maximum value of the eigenvalues of the extended Vadj matrix for vertex electronegativity. This descriptors are usually well correlated with physico-chemical properties and biological activities of organic compounds and affected by the presence of heteroatoms.

Usage

eigenvalues_descp_cacl()

Value

eigenvalues descriptors for the input molecule. Value is stored in Ouput_descp environment.

Examples

eigenvalues_descp_cacl()

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