@article{Willighagen2005,
	Abstract = {A new method for assessing the similarity of crystal structures is described. A similarity measure is important in classification and clustering problems
 in which the crystal structures are the source of information. Classification is particularly important for the understanding of properties of crystals, while clust
ering can be used as a data reduction step in polymorph prediction. The method described uses a radial distribution function that combines atomic coordinates with pa
rtial atomic charges. The descriptor is validated using experimental data from a classification study of clathrate structures of cephalosporins and data from a polym
orph prediction run. In both cases, excellent results were obtained.},
	Author = {Willighagen, E L and Wehrens, R and Verwer, P and de Gelder, R and Buydens, L M C},
	Doi = {10.1107/S0108768104028344},
	Issn = {0108-7681},
	Journal = {Acta crystallographica. Section B, Structural science},
	Keywords = {cheminformatics,chemistry,chemometrics,crystal,papers,structures},
	Mendeley-Tags = {cheminformatics,chemistry,chemometrics,crystal,papers,structures},
	Month = mar,
	Number = {Pt 1},
	Pages = {29--36},
	Pmid = {15659855},
	Publisher = {International Union of Crystallography},
	Title = {{Method for the computational comparison of crystal structures.}},
	Type = {Journal article},
	Url = {http://www.ncbi.nlm.nih.gov/pubmed/15659855},
	Volume = {61},
	Year = {2005},
	Bdsk-Url-1 = {http://www.ncbi.nlm.nih.gov/pubmed/15659855},
	Bdsk-Url-2 = {http://dx.doi.org/10.1107/S0108768104028344}}

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