#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=NULL, const RDNumeric::DoubleVector *constraintWeights=NULL, LAP *extLAP=NULL, MolHistogram *extPrbHist=NULL, MolHistogram *extRefHist=NULL) |
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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, boost::dynamic_bitset<> *prbHvyAtoms=NULL, boost::dynamic_bitset<> *refHvyAtoms=NULL, const bool reflect=false, const unsigned int maxIters=50, unsigned int options=0, O3AConstraintVect *o3aConstraintVect=NULL, ROMol *extWorkPrbMol=NULL, LAP *extLAP=NULL, MolHistogram *extPrbHist=NULL, MolHistogram *extRefHist=NULL) |
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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 273 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 = NULL , |
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const RDNumeric::DoubleVector * |
constraintWeights = NULL , |
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LAP * |
extLAP = NULL , |
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MolHistogram * |
extPrbHist = NULL , |
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MolHistogram * |
extRefHist = NULL |
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◆ O3A() [2/2]
RDKit::MolAlign::O3A::O3A |
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int(*)(const unsigned int, const unsigned int, double, void *) |
costFunc, |
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double(*)(const unsigned int, const unsigned int, void *) |
weightFunc, |
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double(*)(const unsigned int, const unsigned int, void *) |
scoringFunc, |
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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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boost::dynamic_bitset<> * |
prbHvyAtoms = NULL , |
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boost::dynamic_bitset<> * |
refHvyAtoms = NULL , |
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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 = NULL , |
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ROMol * |
extWorkPrbMol = NULL , |
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LAP * |
extLAP = NULL , |
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MolHistogram * |
extPrbHist = NULL , |
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MolHistogram * |
extRefHist = NULL |
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◆ ~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: