#include <O3AAlignMolecules.h>
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| O3A (ROMol &prbMol, const ROMol &refMol, void *prbProp, void *refProp, AtomTypeScheme atomTypes=MMFF94, const int prbCid=-1, const int refCid=-1, const bool reflect=false, const unsigned int maxIters=50, unsigned int options=0, const MatchVectType *constraintMap=nullptr, const RDNumeric::DoubleVector *constraintWeights=nullptr, LAP *extLAP=nullptr, MolHistogram *extPrbHist=nullptr, MolHistogram *extRefHist=nullptr) |
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| O3A (int(*costFunc)(const unsigned int, const unsigned int, double, void *), double(*weightFunc)(const unsigned int, const unsigned int, void *), double(*scoringFunc)(const unsigned int, const unsigned int, void *), void *data, ROMol &prbMol, const ROMol &refMol, const int prbCid, const int refCid, const boost::dynamic_bitset<> &prbHvyAtoms, const boost::dynamic_bitset<> &refHvyAtoms, const bool reflect=false, const unsigned int maxIters=50, unsigned int options=0, O3AConstraintVect *o3aConstraintVect=nullptr, ROMol *extWorkPrbMol=nullptr, LAP *extLAP=nullptr, MolHistogram *extPrbHist=nullptr, MolHistogram *extRefHist=nullptr) |
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| ~O3A () |
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double | align () |
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double | trans (RDGeom::Transform3D &trans) |
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double | score () |
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const RDKit::MatchVectType * | matches () |
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const RDNumeric::DoubleVector * | weights () |
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Definition at line 274 of file O3AAlignMolecules.h.
◆ AtomTypeScheme
◆ O3A() [1/2]
RDKit::MolAlign::O3A::O3A |
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ROMol & | prbMol, |
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const ROMol & | refMol, |
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void * | prbProp, |
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void * | refProp, |
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AtomTypeScheme | atomTypes = MMFF94, |
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const int | prbCid = -1, |
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const int | refCid = -1, |
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const bool | reflect = false, |
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const unsigned int | maxIters = 50, |
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unsigned int | options = 0, |
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const MatchVectType * | constraintMap = nullptr, |
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const RDNumeric::DoubleVector * | constraintWeights = nullptr, |
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LAP * | extLAP = nullptr, |
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MolHistogram * | extPrbHist = nullptr, |
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MolHistogram * | extRefHist = nullptr ) |
◆ O3A() [2/2]
RDKit::MolAlign::O3A::O3A |
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int(* | costFunc )(const unsigned int, const unsigned int, double, void *), |
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double(* | weightFunc )(const unsigned int, const unsigned int, void *), |
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double(* | scoringFunc )(const unsigned int, const unsigned int, void *), |
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void * | data, |
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ROMol & | prbMol, |
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const ROMol & | refMol, |
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const int | prbCid, |
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const int | refCid, |
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const boost::dynamic_bitset<> & | prbHvyAtoms, |
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const boost::dynamic_bitset<> & | refHvyAtoms, |
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const bool | reflect = false, |
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const unsigned int | maxIters = 50, |
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unsigned int | options = 0, |
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O3AConstraintVect * | o3aConstraintVect = nullptr, |
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ROMol * | extWorkPrbMol = nullptr, |
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LAP * | extLAP = nullptr, |
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MolHistogram * | extPrbHist = nullptr, |
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MolHistogram * | extRefHist = nullptr ) |
◆ ~O3A()
RDKit::MolAlign::O3A::~O3A |
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inline |
◆ align()
double RDKit::MolAlign::O3A::align |
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◆ matches()
◆ score()
double RDKit::MolAlign::O3A::score |
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inline |
◆ trans()
◆ weights()
The documentation for this class was generated from the following file: