SMILES Extensions for Pattern Matching and Molecular Transformations: Applications in Chemoinformatics

Abstract

The selection and modification of atoms or functional groups underly many of the manipulations central to molecular modeling. It has become even more important to automate these tasks with the current prevalence of work with large databases of molecules. We have devised SUPER-SMILES, a conceptually simple set of extensions to the SMILES line notation, whose… (More)
DOI: 10.1021/ci990422w

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Cite this paper

@article{Bone1999SMILESEF, title={SMILES Extensions for Pattern Matching and Molecular Transformations: Applications in Chemoinformatics}, author={Richard G. A. Bone and Michael A. Firth and Richard A. Sykes}, journal={Journal of Chemical Information and Computer Sciences}, year={1999}, volume={39}, pages={846-860} }