10 #ifndef _RD_SHAPE_UTILS_H_20050128_ 11 #define _RD_SHAPE_UTILS_H_20050128_ 32 double padding = 2.5);
64 bool ignoreHs =
true);
94 double tanimotoDistance(
const ROMol &mol1,
const ROMol &mol2,
int confId1 = -1,
95 int confId2 = -1,
double gridSpacing = 0.5,
96 DiscreteValueVect::DiscreteValueType bitsPerPoint =
97 DiscreteValueVect::TWOBITVALUE,
98 double vdwScale = 0.8,
double stepSize = 0.25,
99 int maxLayers = -1,
bool ignoreHs =
true);
125 double gridSpacing = 0.5,
126 DiscreteValueVect::DiscreteValueType bitsPerPoint =
127 DiscreteValueVect::TWOBITVALUE,
128 double vdwScale = 0.8,
double stepSize = 0.25,
129 int maxLayers = -1,
bool ignoreHs =
true);
163 double protrudeDistance(
const ROMol &mol1,
const ROMol &mol2,
int confId1 = -1,
164 int confId2 = -1,
double gridSpacing = 0.5,
165 DiscreteValueVect::DiscreteValueType bitsPerPoint =
166 DiscreteValueVect::TWOBITVALUE,
167 double vdwScale = 0.8,
double stepSize = 0.25,
168 int maxLayers = -1,
bool ignoreHs =
true,
169 bool allowReordering =
true);
199 double gridSpacing = 0.5,
200 DiscreteValueVect::DiscreteValueType bitsPerPoint =
201 DiscreteValueVect::TWOBITVALUE,
202 double vdwScale = 0.8,
double stepSize = 0.25,
203 int maxLayers = -1,
bool ignoreHs =
true,
204 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
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.
double protrudeDistance(const GRIDTYPE &grid1, const GRIDTYPE &grid2)
calculate the protrude distance between the shapes encoded on two grids