TOP - um programa de cálculo de descritores topológicos para uso em correlações entre estrutura e atividade

Química Nova

Porfírio Jesus Das Neves²  João Batista Neves Da Costa²  Papa Matar Ndiyae²  José Walkimar De Mesquita Carneiro¹ 

[1] ,Universidade Federal Rural do Rio de Janeiro Instituto de Ciências Exatas Departamento de Química

关键词: topological index;    connectivity index;    QSAR;   

DOI  :  10.1590/S0100-40421998000600007

来源: SciELO

【 摘 要 】

A computational interface, using sybyl format as an input file, was created in order to calculate connectivity indexes. After generation and classification of all substructures, which derive from the molecular structure, this interface calculates all possible orders from zero up to the maximun number of bonds in the molecule. Other topological indexes such as Wiener and Schultz indexes can also be calculated.

【 授权许可】

CC BY-NC   
 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License