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SNAP software is developed by the Theoretical Crystallography group at the University of Glasgow, and is exclusively distributed by Bruker AXS.
dSNAP

Update April 2009:  dSNAP 1.0

  • New version of dSNAP version was launched at BCA Spring Meeting, Loughborough, April 21 - 23 2009
  • Click here to download the new version for free!

Introduction

The continued increase in the number of entries in the Cambridge Structural Database (CSD; Allen, 2002) poses problems: it is an enormously powerful resource, but with more than 300,000 entries, extracting meaningful chemical information can be daunting. dSNAP assists in this by letting the user:
  • Import structural information
  • Define local chemical symmetry
  • Perform cluster analysis
    • Similar fragments are easily identified
  • Perform separate analysis on variables
    • Distance/angle trends and outliers in search can be analysed
  • Visualise real structures to understand the chemistry underlying the groupings
dSNAP then provides a series of graphical displays and options to allow the user to interpret the results quickly and easily.

Primary Program Reference

dSNAP: A computer program to cluster and classify Cambridge Structural Database searches
Barr, G., Dong, W., Gilmore, C. J., Parkin, A. and Wilson, C. C. J. Appl. Cryst. (2005). 38, 833-841

Other References

Identifying structural motifs in inter-molecular contacts using cluster analysis
Part 2. Interactions of carboxylic acids with secondary amides
Collins, A., Parkin, A., Barr, G., Dong, W., Gilmore, C.J. and Wilson, C. C. CrystEngComm, (2006). 8, In Press

Identifying structural motifs in inter-molecular contacts using cluster analysis
Part 1. Interactions of carboxylic acids with primary amides and with other carboxylic acid groups
Parkin, A., Barr, G., Dong, W., Gilmore, C. J., Parkin, A., and Wilson, C. C. CrystEngComm, (2006). 8, 257 - 264

Example work done with dSNAP

The application of cluster analysis to identify conformational preferences in enones and enimines from crystal structural data
Collins, A., Barr, G., Dong, W., Gilmore, C.J., Middlemass, D.S., Parkin, A. and Wilson, C. C. Acta Cryst, (2007). B63, 469-476