2D structure depiction.
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.
Clark
Alex M
AM
Chemical Computing Group, Inc., 1010 Sherbrooke Street West, Suite 910, Montréal, Québec, Canada H3A 2R7. aclark@chemcomp.com
Labute
Paul
P
Santavy
Martin
M