RDKit
Open-source cheminformatics and machine learning.
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#include <O3AAlignMolecules.h>
Public Types | |
enum | AtomTypeScheme { MMFF94 = 0 , CRIPPEN } |
pre-defined atom typing schemes More... | |
Definition at line 274 of file O3AAlignMolecules.h.
pre-defined atom typing schemes
Enumerator | |
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MMFF94 | |
CRIPPEN |
Definition at line 277 of file O3AAlignMolecules.h.
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(*)(const unsigned int, const unsigned int, double, void *) | costFunc, |
double(*)(const unsigned int, const unsigned int, void *) | weightFunc, | ||
double(*)(const unsigned int, const unsigned int, void *) | scoringFunc, | ||
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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inline |
Definition at line 296 of file O3AAlignMolecules.h.
double RDKit::MolAlign::O3A::align | ( | ) |
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inline |
Definition at line 307 of file O3AAlignMolecules.h.
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inline |
Definition at line 306 of file O3AAlignMolecules.h.
double RDKit::MolAlign::O3A::trans | ( | RDGeom::Transform3D & | trans | ) |
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inline |
Definition at line 308 of file O3AAlignMolecules.h.