Research article
Basic primitives for molecular diagram sketching
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Correspondence: Alex M Clark aclark@molmatinf.com
Molecular Materials Informatics, Inc, Montréal, QC, Canada
Journal of Cheminformatics 2010, 2:8 doi:10.1186/1758-2946-2-8
Published: 5 October 2010Abstract
A collection of primitive operations for molecular diagram sketching has been developed. These primitives compose a concise set of operations which can be used to construct publication-quality 2 D coordinates for molecular structures using a bare minimum of input bandwidth. The input requirements for each primitive consist of a small number of discrete choices, which means that these primitives can be used to form the basis of a user interface which does not require an accurate pointing device. This is particularly relevant to software designed for contemporary mobile platforms. The reduction of input bandwidth is accomplished by using algorithmic methods for anticipating probable geometries during the sketching process, and by intelligent use of template grafting. The algorithms and their uses are described in detail.