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.