RDKit: ShapeUtils.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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Namespaces | Macros | Functions
ShapeUtils.h File Reference
`#include <RDGeneral/export.h>`
`#include <DataStructs/DiscreteValueVect.h>`
`#include <vector>`

Go to the source code of this file.

## Namespaces
namespace | RDGeom
namespace | RDKit
| Std stuff.
namespace | RDKit::MolShapes

## Macros
#define | RD_SHAPE_UTILS_H_20050128

## Functions
RDKIT_SHAPEHELPERS_EXPORT void | RDKit::MolShapes::computeConfDimsAndOffset (const Conformer &conf, RDGeom::Point3D &dims, RDGeom::Point3D &offSet, const RDGeom::Transform3D *trans=nullptr, double padding=2.5)
RDKIT_SHAPEHELPERS_EXPORT void | RDKit::MolShapes::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 void | RDKit::MolShapes::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 std::vector< double > | RDKit::MolShapes::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 | RDKit::MolShapes::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 | RDKit::MolShapes::tverskyIndex (const Conformer &conf1, const Conformer &conf2, double alpha, double beta, 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 | RDKit::MolShapes::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 double | RDKit::MolShapes::tanimotoDistance (const Conformer &conf1, const Conformer &conf2, 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 | RDKit::MolShapes::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)
RDKIT_SHAPEHELPERS_EXPORT double | RDKit::MolShapes::protrudeDistance (const Conformer &conf1, const Conformer &conf2, 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)

## Macro Definition Documentation

## ◆ RD_SHAPE_UTILS_H_20050128

#define RD_SHAPE_UTILS_H_20050128

Definition at line 14 of file ShapeUtils.h.