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bool Init(const char *c, bool strictSmirks=true)
This method initializes an OEUniMolecularRxn instance with a
SMIRKS pattern. 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.
bool Init(const OEQMolBase &, bool strictSmirks=true)
This method initializes an OEUniMolecularRxn instance with a
query molecule. If query molecule is created using the
OEParseSmirks function, and if the reaction is desired to be
interpreted using strict SMIRKS semantics (see Init(const
char*,bool strictSmirks) for explanation of strict SMIRKS) then the
default value for the second argument to the method should be used.
Passing a boolean value of false to the second argument will relax the
restrictions imposed by strict SMIRKS semantics.
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