Category Archives: Data Structures

Summary of main classes

GMML Main Classes MolecularModeling This contains the classes that make up the central data structure (CDS). It contains classes for atoms, residues (list of atoms), and assemblies (list of atoms). As you can see, our core unit is an atom. In OOP-speak, our atom class is a child of multiple parent classes including qmAtom, dockingatom, […]