RDKit: Member List

| RDKit Open-source cheminformatics and machine learning.

- Main Page
- Namespaces
- Classes
- Files

- Class List
- Class Hierarchy
- Class Members

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=NULL, const RDNumeric::DoubleVector *constraintWeights=NULL, LAP *extLAP=NULL, MolHistogram *extPrbHist=NULL, MolHistogram *extRefHist=NULL) | 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, 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) | 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