Rendering Molecular Sketches for Publication Quality Output

  • Alex M. Clark
  • Molecular Informatics, March 2013, Wiley
  • DOI: 10.1002/minf.201200171

Turning chemical structure files into manuscript quality graphical diagrams

What is it about?

Chemical structures are commonly stored in sketch-like formats (e.g. MDL Molfiles) which store the basic information about where to place most of the atoms in a diagram. Turning this data into a graphical diagram with perfect positioning of atoms, numbers, bond lines and various other annotations is harder than it may seem. Most software relies on the presence of an artist to interactively tweak the finer details. This paper describes a fully automated approach.

Why is it important?

Turning collections of structure files into graphics is usually automated. Most methods for performing this are not up to the task of preparing first-rate manuscript quality diagrams. The algorithms described in this paper are relevant to any software designed to help users prepare high quality presentations with minimum user intervention.

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The following have contributed to this page: Alex Michael Clark