RDKit::MolAlign::O3A Member List

This is the complete list of members for RDKit::MolAlign::O3A, including all inherited members.

align() | RDKit::MolAlign::O3A |
AtomTypeScheme enum name | RDKit::MolAlign::O3A |
CRIPPEN enum value | RDKit::MolAlign::O3A |
matches() | RDKit::MolAlign::O3A | inline
MMFF94 enum value | RDKit::MolAlign::O3A |

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)

RDKit::MolAlign::O3A

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)

RDKit::MolAlign::O3A

score() | RDKit::MolAlign::O3A | inline
trans(RDGeom::Transform3D &trans) | RDKit::MolAlign::O3A |
weights() | RDKit::MolAlign::O3A | inline
~O3A() | RDKit::MolAlign::O3A | inline