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Issue 3, 2006
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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

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Abstract

The use of clustering and multivariate analysis to categorise inter-molecular interactions is demonstrated. Two examples are presented. The first involves primary amidecarboxylic acid interactions and the second carboxylic acidcarboxylic acid motifs. These examples show how large numbers of structural fragments mined from the Cambridge Structural Database can be quickly and efficiently grouped into similar motifs based on intermolecular contacts. The methods described are implemented in the computer program dSNAP.

Graphical abstract: 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

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Article information


Submitted
13 Dec 2005
Accepted
22 Feb 2006
First published
01 Mar 2006

CrystEngComm, 2006,8, 257-264
Article type
Paper

Identifying structural motifs in inter-molecular contacts using cluster analysis

A. Parkin, G. Barr, W. Dong, C. J. Gilmore and C. C. Wilson, CrystEngComm, 2006, 8, 257
DOI: 10.1039/B517620D

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