smiles..
something new to discover..
smiles..short form for
the simplified molecular input line entry specification..
definition
a specification for unambiguously describing the structure of chemical molecules using short ASCII strings
something new to discover..
smiles..short form for
the simplified molecular input line entry specification..
definition
a specification for unambiguously describing the structure of chemical molecules using short ASCII strings
Canonical SMILES | Isomeric SMILES |
---|---|
the version of the SMILES specification that includes rules for ensuring that each distinct chemical molecule has a single unique SMILES representation | the version of the SMILES specification that includes extensions to support the specification of isotopes, chirality, and configuration about double bonds |
A common application of Canonical SMILES is for indexing and ensuring uniqueness of molecules in a database | A notable feature of these rules is that they allow rigorous partial specification of chirality. |
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