dSNAP:: a computer program to cluster and classify Cambridge Structural Database searches

被引：31

作者：

Barr, G ^{[1
]}

Dong, W ^{[1
]}

Gilmore, CJ ^{[1
]}

Parkin, A ^{[1
]}

Wilson, CC ^{[1
]}

机构：

[1] Univ Glasgow, Dept Chem, WestCHEM, Glasgow G12 8QQ, Lanark, Scotland

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2005年 / 38卷

关键词：

D O I：

10.1107/S0021889805021308

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：833 / 841

页数：9

共 15 条

[1] AUTOMATED CONFORMATIONAL-ANALYSIS FROM CRYSTALLOGRAPHIC DATA .5. RECOGNITION OF SPECIAL POSITIONS IN CONFORMATIONAL SPACE IN SYMMETRY-MODIFIED CLUSTERING ALGORITHMS [J].

ALLEN, FH ;

TAYLOR, R .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1991, 47 :404-412

[2] Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry [J].

Allen, FH ;

Motherwell, WDS .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2002, 58 :407-422

[3] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[4] High-throughput powder diffraction. IV. Cluster validation using silhouettes and fuzzy clustering [J].

Barr, G ;

Dong, W ;

Gilmore, CJ .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :874-882

[5] PolySNAP:: a computer program for analysing high-throughput powder diffraction data [J].

Barr, G ;

Dong, W ;

Gilmore, CJ .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :658-664

[6] High-throughput powder diffraction. III. The application of full-profile pattern matching and multivariate statistical analysis to round-robin-type data sets [J].

Barr, G ;

Dong, W ;

Gilmore, C ;

Faber, J .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :635-642

[7] High-throughput powder diffraction. II. Applications of clustering methods and multivariate data analysis [J].

Barr, G ;

Dong, W ;

Gilmore, CJ .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2004, 37 :243-252

[8] New software for searching the Cambridge Structural Database and visualizing crystal structures [J].

Bruno, IJ ;

Cole, JC ;

Edgington, PR ;

Kessler, M ;

Macrae, CF ;

McCabe, P ;

Pearson, J ;

Taylor, R .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2002, 58 :389-397

[9]

*CCDC, 1994, VIST PROGR AN DISPL

[10]

Everitt BS., 2001, CLUSTER ANAL

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