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RDKit
Open-source cheminformatics and machine learning.
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#include <vector>
Go to the source code of this file.
Namespaces | |
RDGeom | |
Functions | |
template<class GRIDTYPE > | |
double | RDGeom::tanimotoDistance (const GRIDTYPE &grid1, const GRIDTYPE &grid2) |
calculate the tanimoto distance between the shapes encoded on two grids More... | |
template<class GRIDTYPE > | |
double | RDGeom::protrudeDistance (const GRIDTYPE &grid1, const GRIDTYPE &grid2) |
calculate the protrude distance between the shapes encoded on two grids More... | |
Point3D | RDGeom::computeGridCentroid (const UniformGrid3D &grid, const Point3D &pt, double windowRadius, double &weightSum) |
calculate the grid centroid within a window of a point More... | |
std::vector< Point3D > | RDGeom::findGridTerminalPoints (const UniformGrid3D &grid, double windowRadius, double inclusionFraction) |