Abstract

A computer program that automatically classifies and clusters structural fragments extracted from mining the Cambridge Structural Database is described. The methodology is based on cluster analysis and multivariate data processing of distance matrix information describing the extracted fragments. Coupled with the calculations is a set of visualization tools that enable the user to view and verify the proposed classification scheme, and further explore it in varying levels of detail. Two examples are presented: the first is based on a simple difluoroalkene fragment and the second, more complex, on a chiral vicinal dialcohol, R 1 (OH)CHCH(OH) R 2 .

Keywords

Computer scienceCluster (spacecraft)Set (abstract data type)VisualizationSimple (philosophy)VicinalData miningDatabaseComputer programMatrix (chemical analysis)Theoretical computer scienceComputational scienceAlgorithmProgramming languagePhysicsChemistry

Affiliated Institutions

Related Publications

Publication Info

Year
2005
Type
article
Volume
38
Issue
5
Pages
833-841
Citations
37
Access
Closed

External Links

View on DOI.org

Social Impact

Altmetric
PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

37
OpenAlex

Cite This

Gordon Barr, Wei Dong, C. J. Gilmore et al. (2005). <i>dSNAP</i>: a computer program to cluster and classify Cambridge Structural Database searches. Journal of Applied Crystallography , 38 (5) , 833-841. https://doi.org/10.1107/s0021889805021308

Identifiers

DOI
10.1107/s0021889805021308