Introduction
One of the major benefits of line notations, such as SMILES, over traditional connection tables is their compact representation. For NCI95, the SMILES average 33 bytes for each molecule, but MDL .mol file, for example, is over 1400 bytes.
This advantage has enabled Daylight’s software to store even the largest chemical databases in memory since the early 1980s, and to access and search this data much faster than disk-based systems.