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unsigned int SetStartingMaterial(OESystem::OEIter<OEMolBase> &moliter,
unsigned int reacnum,
bool umatch=true)
unsigned int SetStartingMaterial(OESystem::OEIterBase<OEMolBase> *moliter,
unsigned int reacnum,
bool umatch=true)
unsigned int SetStartingMaterial(const OEMolBase &mol,
unsigned int reacnum,
bool umatch = true)
The SetStartingMaterial methods are used to initialize the
starting materials corresponding to a reaction component (reactant).
An iterator over molecules or a single molecule may be passed as the
first argument to the overloaded methods. Subsequent calls to the
SetStartingMaterial methods discard starting materials set in
prior calls. The second argument specifies the reactant to which the
starting materials correspond. A copy of the staring material
molecules are stored internally with the atom maps from the reactant
pattern. This is done for efficiency, as each product molecule
requires very little computational work to be done because of the
starting material preprocessing. The final argument is used to
control the pattern matching of the reactant pattern to the staring
material. If the value passed is true, only matches that contain a
unique set of atoms relative to previously identified matches are
used. If the value is false, every possible match including those
related by symmetry will be used. Reactant patterns are unique
matched by default.
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