What is SMIRKS chemistry?
The language SMIRKS is defined for generic reactions. It is a hybrid of SMILES and SMARTS in order to meet the dual needs for a generic reaction: expression of a reaction graph and expression of indirect effects. It is a restricted version of reaction SMARTS involving changes in atom-bond patterns.
What is reaction SMile?
Just as a SMILES represents a molecule, a reaction SMILES represents the molecules in a chemical reaction. Daylight system is designed to be able to represent and store both completely specified reactions (graph-like reactions) and information-deficient reactions in a repeatable and searchable fashion.
What is a reactant in chemistry?
Definition of reactant : a substance that enters into and is altered in the course of a chemical reaction.
What is a canonical smile?
The SMILES format is a linear text format which can describe the connectivity and chirality of a molecule. Canonical SMILES gives a single ‘canonical’ form for any particular molecule. See also. The “regular” SMILES format (smi, smiles) gives faster output, since no canonical numbering is performed.
What is InChI key?
InChI key is a newer format of drug or chemical identification directly derived from InChI and is always 27-characters long 1. It is a non-proprietary identifier for chemical substances that can be used in printed and electronic data sources thus enabling easier linking of diverse data compilations 2.
What does the M in SMILES stand for?
SMILE. Structure, Meaning, Imagery, Language, Effect (literature education)
What is a smile code?
SMILES (Simplified Molecular Input Line Entry System) is a chemical notation that allows a user to represent a chemical structure in a way that can be used by the computer.
What are 3 examples of reactants?
Examples of Reactants The wax of a candle and oxygen in air are reactants in a combustion reaction. The products are carbon dioxide and water vapor. When you burn methane gas, the reactants are methane (CH4) and oxygen in air (O2). The products of the reaction are carbon dioxide (CO2) and water (H2O).
What are Canonical smiles?
Algorithms have been developed to generate the same SMILES string for a given molecule; of the many possible strings, these algorithms choose only one of them. This SMILES is unique for each structure, although dependent on the canonicalization algorithm used to generate it, and is termed the canonical SMILES.
How do I get an InChI code?
You can download INCHI-1-BIN. zip file from the website https://www.inchi-trust.org/downloads/ , just extract the file, no need to install. Draw your chemical structure in ChemDraw and save it as . mol file.