2D structure depiction

J Chem Inf Model. 2006 May-Jun;46(3):1107-23. doi: 10.1021/ci050550m.

Abstract

A comprehensive algorithm for the depiction of 2D coordinates of chemical structures is described. The methods used represent a significant improvement to the state of the art with regard to molecular connection graphs which pose particular difficulty to most layout efforts. Resulting coordinates are consistently of publication quality for a large subset of chemistry. The algorithm is discussed in detail, and measurements of its overall success are presented.