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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _RD_SHAPE_UTILS_H_20050128_
12 #define _RD_SHAPE_UTILS_H_20050128_
46 double padding = 2.5);
62 const Conformer &conf,
double padding = 2.5,
96 const ROMol &mol1,
const ROMol &mol2,
double alpha,
double beta,
97 int confId1 = -1,
int confId2 = -1,
double gridSpacing = 0.5,
100 double vdwScale = 0.8,
double stepSize = 0.25,
int maxLayers = -1,
101 bool ignoreHs =
true);
130 const Conformer &conf1,
const Conformer &conf2,
double alpha,
double beta,
131 double gridSpacing = 0.5,
134 double vdwScale = 0.8,
double stepSize = 0.25,
int maxLayers = -1,
135 bool ignoreHs =
true);
166 const ROMol &mol1,
const ROMol &mol2,
int confId1 = -1,
int confId2 = -1,
167 double gridSpacing = 0.5,
170 double vdwScale = 0.8,
double stepSize = 0.25,
int maxLayers = -1,
171 bool ignoreHs =
true);
197 const Conformer &conf1,
const Conformer &conf2,
double gridSpacing = 0.5,
200 double vdwScale = 0.8,
double stepSize = 0.25,
int maxLayers = -1,
201 bool ignoreHs =
true);
236 const ROMol &mol1,
const ROMol &mol2,
int confId1 = -1,
int confId2 = -1,
237 double gridSpacing = 0.5,
240 double vdwScale = 0.8,
double stepSize = 0.25,
int maxLayers = -1,
241 bool ignoreHs =
true,
bool allowReordering =
true);
271 const Conformer &conf1,
const Conformer &conf2,
double gridSpacing = 0.5,
274 double vdwScale = 0.8,
double stepSize = 0.25,
int maxLayers = -1,
275 bool ignoreHs =
true,
bool allowReordering =
true);
DiscreteValueType
used to define the possible range of the values
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 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)
Compute the shape tanimoto distance between two molecule based on a.
RDKIT_SHAPEHELPERS_EXPORT void computeConfDimsAndOffset(const Conformer &conf, RDGeom::Point3D &dims, RDGeom::Point3D &offSet, const RDGeom::Transform3D *trans=0, double padding=2.5)
Compute the size of the box that can fit the conformation, and offset of the.
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)
Compute the shape tversky index between two molecule based on a.
RDKIT_SHAPEHELPERS_EXPORT void computeConfBox(const Conformer &conf, RDGeom::Point3D &leftBottom, RDGeom::Point3D &rightTop, const RDGeom::Transform3D *trans=0, double padding=2.5)
Compute the a box that will fit the confomer.
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)
Compute the shape protrusion distance between two molecule based on a.
RDKIT_SHAPEHELPERS_EXPORT std::vector< double > getConfDimensions(const Conformer &conf, double padding=2.5, const RDGeom::Point3D *center=0, bool ignoreHs=true)
Compute dimensions of a conformer.
#define RDKIT_SHAPEHELPERS_EXPORT