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bool Init(const char *smirks, bool strictSmirks=true)
This method is used to initialize an OELibraryGen instance with
a SMIRKS pattern passed as a pointer to a constant character string
given as the first argument to the method. If the OELibraryGen
instance is initialized successfully the method will return boolean
true. If the SMIRKS string is invalid or initialization fails the
method will return boolean false. The second argument to the method
is used to specify whether the SMIRKS string should be interpreted
using strict 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.
bool Init(const OEQMolBase &qmol, bool strictSmirks=true)
This method initializes an OELibraryGen 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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