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Chemical Information System - daylight.com
- provides cheminformatics software technologies
SMIRKS - A Reaction Transform Language #Tools (Private) #Chemistry (Private)
It is a hybrid of SMILES and SMARTS.
Rules for SMIRKS:
- reactant and product sides of the transfomation need the same amount of Atoms
- Stoichomestry is defined to be 1-1.
SMILES and SMARTS are also languages for chemical reactions. All SMILES expressions are also valid SMARTS expressions, but the semantics changes because SMILES describes molecules whereas SMARTS describes patterns. The SMARTS can be described as a pattern recognition tool like "Regex", which will find molecules (SMILES) with this properties. More about the rules can be found here or with a little bit more theory here.
recursive SMARTS: detailed specification of an atom's environment
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