 |
 |
 | OEChem - API Manual
Version 1.3.1 | ||||
 |
 |
 |
 |
||||
|
|
| OEChem - API Manual
Version 1.3.1 | ||||
|
|
|
|
||||
bool OEParseSmirks(OEQMolBase &qmol, const char *smirks,
unsigned int opt=OESmartsParseOpts::Default)
bool OEParseSmirks(OEQMolBase &qmol, const char *smirks,
const OEVectorBindings &vecbind,
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 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.
|
|
| OEChem - API Manual
Version 1.3.1 | ||||
|
|
|
|
||||