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EuroMUG'99 -- 28-29 October 1999 -- Cambridge, UK
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Jeremy Yang |
Review of Reaction Transforms
- SMIRKS is a language for specifying reaction
transforms, which combines and extends the features of
Reaction SMILES and
SMARTS. (Ref:
Daylight Theory Manual, Section 7.9, Transforms)
- SMIRKS describe generalized reactions, can be applied
to reactant(s) to produce product(s).
- SMIRKS operate on reactants to produce
zero, one, or many reactions per transformation.
- SMIRKS may be applied forward or in reverse.
- SMIRKS may or may not resemble real chemistry (e.g.,
atoms may be created and/or destroyed).
- In 4.62, SMIRKS are only available via the Reaction Toolkit.
(No applications perform reaction transforms yet.)
- The Reaction Toolkit, reaction transforms, and SMIRKS were
introduced with Daylight v. 4.51 (1997) and significantly enhanced
with v. 4.61 (1998).
-
EXAMPLES
EuroMUG'99 -- 28-29 October 1999 -- Cambridge, UK
Daylight Chemical Information Systems Inc.
info@daylight.com