#include <Resonance.h>
Create a derived class from this abstract base class and implement the operator()() method. The operator()() method is called at each iteration of the algorithm, and provides a mechanism to monitor or stop its progress. To have your callback called, pass an instance of your derived class to ResonanceMolSupplier::setProgressCallback().
Definition at line 43 of file Resonance.h.
◆ ResonanceMolSupplierCallback()
RDKit::ResonanceMolSupplierCallback::ResonanceMolSupplierCallback |
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inline |
◆ ~ResonanceMolSupplierCallback()
virtual RDKit::ResonanceMolSupplierCallback::~ResonanceMolSupplierCallback |
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inlinevirtual |
◆ getMaxStructures()
size_t RDKit::ResonanceMolSupplierCallback::getMaxStructures |
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const |
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inline |
Get the maximum number of resonance structures the supplier is allowed to generate.
- Returns
- The number of structures.
Definition at line 55 of file Resonance.h.
◆ getNumConjGrps()
unsigned int RDKit::ResonanceMolSupplierCallback::getNumConjGrps |
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const |
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Get the number of conjugated groups this molecule has.
Definition at line 50 of file Resonance.h.
◆ getNumDiverseStructures()
size_t RDKit::ResonanceMolSupplierCallback::getNumDiverseStructures |
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unsigned int |
conjGrpIdx | ) |
const |
Get the number of resonance structures with a different score (i.e., non-degenerate) generated so far for a certain conjugated group.
- Parameters
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conjGrpIdx | the conjugated group index. |
- Returns
- the number of non-degenrate resonance structures generated so far for this group.
◆ getNumStructures()
size_t RDKit::ResonanceMolSupplierCallback::getNumStructures |
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unsigned int |
conjGrpIdx | ) |
const |
Get the number of resonance structures generated so far for a certain conjugated group.
- Parameters
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conjGrpIdx | the conjugated group index. |
- Returns
- the number of resonance structures generated so far for this group.
◆ operator()()
virtual bool RDKit::ResonanceMolSupplierCallback::operator() |
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pure virtual |
Pure virtual; this must be implemented in the derived class.
- Returns
- true if the resonance structure generation should continue; false if the resonance structure generation should stop.
◆ ResonanceMolSupplier
The documentation for this class was generated from the following file: