Automated production of small-molecule dictionaries for use in crystallographic refinements

Citation
Rb. Greaves et al., Automated production of small-molecule dictionaries for use in crystallographic refinements, ACT CRYST D, 55, 1999, pp. 1335-1339
Citations number
8
Categorie Soggetti
Chemistry & Analysis
Journal title
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
ISSN journal
09074449 → ACNP
Volume
55
Year of publication
1999
Part
7
Pages
1335 - 1339
Database
ISI
SICI code
0907-4449(199907)55:<1335:APOSDF>2.0.ZU;2-9
Abstract
Many macromolecules are now being studied crystallographically in complexes with a range of ligands and other associated molecules. It is necessary to have templates describing the expected geometry of such molecules before r efinement and model building can be carried out. This paper describes a met hod for generating templates beginning from the SMILES description of the m olecule, the final format of the molecular template being based on the mmCI F definitions for chemical composition. Additionally, the program SMILE2DIC T, which converts the SMILES string to a more extended format, is described . The description details the input required, the output produced and how t he program relates to attempts to automate the procedure of model building for crystallographic refinement. Examples of input to and output from the p rogram are given.