10 #ifndef _RD_SHAPE_UTILS_H_20050128_ 11 #define _RD_SHAPE_UTILS_H_20050128_ 77 double tanimotoDistance(
const ROMol &mol1,
const ROMol &mol2,
int confId1=-1,
int confId2=-1,
78 double gridSpacing=0.5,
79 DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE,
80 double vdwScale=0.8,
double stepSize=0.25,
int maxLayers=-1,
99 double tanimotoDistance(
const Conformer &conf1,
const Conformer &conf2,
double gridSpacing=0.5,
100 DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE,
101 double vdwScale=0.8,
double stepSize=0.25,
int maxLayers=-1,
bool ignoreHs=
true);
124 double protrudeDistance(
const ROMol &mol1,
const ROMol &mol2,
int confId1=-1,
int confId2=-1,
125 double gridSpacing=0.5,
126 DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE,
127 double vdwScale=0.8,
double stepSize=0.25,
int maxLayers=-1,
128 bool ignoreHs=
true,
bool allowReordering=
true);
148 double protrudeDistance(
const Conformer &conf1,
const Conformer &conf2,
double gridSpacing=0.5,
149 DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE,
150 double vdwScale=0.8,
double stepSize=0.25,
int maxLayers=-1,
bool ignoreHs=
true,
151 bool allowReordering=
true);
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.
std::vector< double > getConfDimensions(const Conformer &conf, double padding=2.5, const RDGeom::Point3D *center=0, bool ignoreHs=true)
Compute dimensions of a conformer.
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.
double tanimotoDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2)
calculate the tanimoto distance between the shapes encoded on two grids
Includes a bunch of functionality for handling Atom and Bond queries.
void computeConfDimsAndOffset(const Conformer &conf, RDGeom::Point3D &dims, RDGeom::Point3D &offSet, const RDGeom::Transform3D *trans=0, double padding=2.5)
double protrudeDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2)
calculate the protrude distance between the shapes encoded on two grids