Graphical representation of molecules and substructure-search queries in MACCStm

Abstract MACCS tm (the molecular access system) is a graphical interactive database management program for the enduser chemist. This paper describes MACCS's commands and procedures available to describe the atom type, bond type and stereochemistry in a completely defined molecule as well as the variable bond types and atom types available for substructure-search queries. This paper also describes MACCS's new Markush-style options capable of building query structures with variable molecular fragments at variable attachment sites. MACCS was designed for the infrequent as well as the experienced user, allowing both to enter complex molecular information successfully and to conduct query searches.