11#ifndef _RD_SHAPE_UTILS_H_20050128_
12#define _RD_SHAPE_UTILS_H_20050128_
46 double padding = 2.5);
DiscreteValueType
used to define the possible range of the values
#define RDKIT_SHAPEHELPERS_EXPORT
RDKIT_SHAPEHELPERS_EXPORT void computeConfBox(const Conformer &conf, RDGeom::Point3D &leftBottom, RDGeom::Point3D &rightTop, const RDGeom::Transform3D *trans=nullptr, double padding=2.5)
Compute the box that will fit the conformer.
RDKIT_SHAPEHELPERS_EXPORT std::vector< double > getConfDimensions(const Conformer &conf, double padding=2.5, const RDGeom::Point3D *center=nullptr, bool ignoreHs=true)
Compute dimensions of a conformer.
RDKIT_SHAPEHELPERS_EXPORT double tverskyIndex(const ROMol &mol1, const ROMol &mol2, double alpha, double beta, int confId1=-1, int confId2=-1, double gridSpacing=0.5, DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true)
RDKIT_SHAPEHELPERS_EXPORT double tanimotoDistance(const ROMol &mol1, const ROMol &mol2, int confId1=-1, int confId2=-1, double gridSpacing=0.5, DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true)
RDKIT_SHAPEHELPERS_EXPORT void computeUnionBox(const RDGeom::Point3D &leftBottom1, const RDGeom::Point3D &rightTop1, const RDGeom::Point3D &leftBottom2, const RDGeom::Point3D &rightTop2, RDGeom::Point3D &uLeftBottom, RDGeom::Point3D &uRightTop)
Compute the union of two boxes.
RDKIT_SHAPEHELPERS_EXPORT void computeConfDimsAndOffset(const Conformer &conf, RDGeom::Point3D &dims, RDGeom::Point3D &offSet, const RDGeom::Transform3D *trans=nullptr, double padding=2.5)
RDKIT_SHAPEHELPERS_EXPORT double protrudeDistance(const ROMol &mol1, const ROMol &mol2, int confId1=-1, int confId2=-1, double gridSpacing=0.5, DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true, bool allowReordering=true)
bool rdvalue_is(const RDValue_cast_t)