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RDKIT_MOLALIGN_EXPORT double | RDKit::MolAlign::getAlignmentTransform (const ROMol &prbMol, const ROMol &refMol, RDGeom::Transform3D &trans, int prbCid=-1, int refCid=-1, const MatchVectType *atomMap=0, const RDNumeric::DoubleVector *weights=0, bool reflect=false, unsigned int maxIters=50) |
| Alignment functions. More...
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RDKIT_MOLALIGN_EXPORT double | RDKit::MolAlign::alignMol (ROMol &prbMol, const ROMol &refMol, int prbCid=-1, int refCid=-1, const MatchVectType *atomMap=0, const RDNumeric::DoubleVector *weights=0, bool reflect=false, unsigned int maxIters=50) |
| Optimally (minimum RMSD) align a molecule to another molecule. More...
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RDKIT_MOLALIGN_EXPORT double | RDKit::MolAlign::getBestRMS (ROMol &probeMol, ROMol &refMol, int probeId=-1, int refId=-1, const std::vector< MatchVectType > &map=std::vector< MatchVectType >(), int maxMatches=1e6) |
| Returns the optimal RMS for aligning two molecules, taking. More...
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RDKIT_MOLALIGN_EXPORT void | RDKit::MolAlign::alignMolConformers (ROMol &mol, const std::vector< unsigned int > *atomIds=0, const std::vector< unsigned int > *confIds=0, const RDNumeric::DoubleVector *weights=0, bool reflect=false, unsigned int maxIters=50, std::vector< double > *RMSlist=0) |
| Align the conformations of a molecule using a common set of atoms. If. More...
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