Wxmol: um visualizador/editor 3d multi-plataforma de moléculas

Abstract

This work presents the construction of a multi-platform program for three-dimensional edition and visualization of molecules. The main characteristics of the software are: the possibility of edition and visualization of molecules using the twelve most used atoms types in molecular modeling; the visualization can be made in the models of Dreiding, Ball-and-Stick, Space-filled and line; the possibility to read and save the molecules data through a file; the correction of the geometry after the drawn of the molecule, according to theoretical model VSEPR; the possibility of rotate, dragging, to zoom in and out the molecule and the selection of desired atoms and bonds. The mathematical procedures for the geometry correction and the spatial visualization of molecules are described. The program presents other functionalities that facilitate its application in education and research, as the possibility of choose the atom and screen colors, besides presenting a very easy-to-use interface. The program has been written in C++ language and use the wxWindows, OpenGL and GLU libraries. Some considerations regarding the implemented geometry correction method has been made and some proposals for continuity of the development of the software has been presented.