OEParseSmirksΒΆ

bool OEParseSmirks(OEQMolBase &, const char *,
                   unsigned int opt=OESmartsParseOpts::Default)
bool OEParseSmirks(OEQMolBase &, const char *, const OEVectorBindings &vb,
                   unsigned int opt=OESmartsParseOpts::Default)

These functions take a SMIRKS string represented as a pointer to a constant character string passed as the second argument to the function, parse the string, and populate the query molecule passed as the first function argument. If the SMIRKS string passed to the function is valid and is parsed correctly the function will return a boolean value of true. If the SMILES string is invalid, or any failure occurs during the parse or perception processes, the function will return a boolean value of false. The second of the two methods provides a mechanism for parsing a SMIRKS pattern that contains vector bindings. An OEVectorBindings object containing the complete set of possible vector bindings that may be contained in a SMIRKS pattern, including recursive vector bindings, and passed to the OEParseSmirks function. Vector bindings will be resolved while the Lterm:SMIRKS pattern is being parsed. The final argument is currently unused, but allows for future extension and control of the SMIRKS parser.

OEParseSmirks is functionally nearly identical to OEParseSmarts. The only significant difference in how SMARTS and SMIRKS are parsed is the handling of the [H] expression. SMARTS interprets [H] as an atom that has a total hydrogen count of exactly one. SMIRKS interprets [H] as an explicit hydrogen. The OEParseSmirks function therefore parses [H] differently than would OEParseSmarts, and performs additional validity checks of the SMIRKS string.

See also