Premium
dSNAP : a computer program to cluster and classify Cambridge Structural Database searches
Author(s) -
Barr Gordon,
Dong Wei,
Gilmore Christopher J.,
Parkin Andrew,
Wilson Chick C.
Publication year - 2005
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889805021308
Subject(s) - computer science , cluster (spacecraft) , set (abstract data type) , visualization , simple (philosophy) , vicinal , data mining , database , computer program , matrix (chemical analysis) , theoretical computer science , computational science , algorithm , programming language , physics , chemistry , philosophy , epistemology , chromatography , quantum mechanics
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 .