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RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
RDNumeric | |
RDNumeric::Alignments | |
Functions | |
double | RDNumeric::Alignments::AlignPoints (const RDGeom::Point3DConstPtrVect &refPoints, const RDGeom::Point3DConstPtrVect &probePoints, RDGeom::Transform3D &trans, const DoubleVector *weights=0, bool reflect=false, unsigned int maxIterations=50) |
Compute an optimal alignment (minimum sum of squared distance) between two sets of points in 3D. More... | |