graphical_matrix: Moleculors graphical matrices calculator

In FedericoViv/Moleculors:

Description

This function take the cartesian coordinates of a molecule and return the graphical matrices of its structure. To do this first of all remove all the hydrogens leaving only the carbons and heteroatoms. Then it compute the relative distance for each atom from each other and round it up. In the end we will have a matrix n*n where n is the number of atoms and each cell contain an integer pointing to the number of bonds intercurring between the diagonal element and the others. The adjacency matrix is then computed by checking if the distance is 1 or not. For the edge matrix, the edge coordinate is computed from the input coordinates as the mid point between two adjacent atoms and then the distance and adjacency is computed using the previuos algorithm

Usage

graphical_matrix()

Value

Graphical matrices for edges and verteces stored inside the Mol_mat environment.

Examples

graphical_matrix()

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