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OEUniMolecularRxn()
Default constructor.
OEUniMolecularRxn(const char *smirks, bool strictSmirks=true)
This method is used to initialize a OEUniMolecularRxn instance
with a SMIRKS pattern. Attempts to initialize an
OEUniMolecularRxn instance with a reaction that has more than
one reactant will result in an initialization failure. Success of
initialization can be tested using the operator bool method.
The second argument to the constructor is used to specify the
interpretation of the SMIRKS semantics. By default, the SMIRKS string
is interpreted using strict semantics. SMIRKS requires that reactant
atoms that are mapped must appear and have corresponding mapped atoms
on the product side. In addition, unmapped reactant atoms are
destroyed as part of the reaction. Passing a boolean value of false
to the second method argument relaxes both of these restrictions. A
mapped reactant atom that does not have a corresponding mapped product
atom is valid, and will be destroyed as part of the reaction.
Unmapped reactant atoms will be used to match the reactant pattern,
but are not destroyed when the reaction is applied. The resulting
SMIRKS like reactions may therefore be more easily readable by humans
as fewer atoms may be required to be mapped.
OEUniMolecularRxn(const OEUniMolecularRxn &rhs)
Copy constructor.
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