ShapeOverlayOptions.h File Reference

#include <RDGeneral/export.h>

Go to the source code of this file.

Classes
struct	RDKit::GaussianShape::ShapeOverlayOptions

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::GaussianShape

Functions
std::ostream &	RDKit::GaussianShape::operator<< (std::ostream &os, const StartMode &sm)

Variables
	ROTATE_0
	ROTATE_180
	No rotation, just normalization if requested.
	ROTATE_180_WIGGLE
	ROTATE_0 plus rotate by 180 degrees about each of x, y, z.
	ROTATE_45
	ROTATE_0_FRAGMENT
	ROTATE_180_FRAGMENT
	No rotation, translate probe to each end of ref.
	ROTATE_45_FRAGMENT
	A_LA_PUBCHEM
	Translate probe to each end of ref and then ROTATE_90.
	SHAPE_ONLY
	SHAPE_PLUS_COLOR_SCORE
	Drive the optimisation by shape overlap only.
	SHAPE_PLUS_COLOR

Variable Documentation

A_LA_PUBCHEM

A_LA_PUBCHEM

Translate probe to each end of ref and then ROTATE_90.

Definition at line 36 of file ShapeOverlayOptions.h.

ROTATE_0

ROTATE_0

Definition at line 24 of file ShapeOverlayOptions.h.

ROTATE_0_FRAGMENT

ROTATE_0_FRAGMENT

ROTATE_180 plus rotate by 45 degrees about pairs of each of x, y, z

Definition at line 32 of file ShapeOverlayOptions.h.

ROTATE_180

ROTATE_180

No rotation, just normalization if requested.

Definition at line 25 of file ShapeOverlayOptions.h.

ROTATE_180_FRAGMENT

ROTATE_180_FRAGMENT

No rotation, translate probe to each end of ref.

Definition at line 33 of file ShapeOverlayOptions.h.

ROTATE_180_WIGGLE

ROTATE_180_WIGGLE

ROTATE_0 plus rotate by 180 degrees about each of x, y, z.

Definition at line 26 of file ShapeOverlayOptions.h.

ROTATE_45

ROTATE_45

ROTATE_180 plus, as the PubChem code does, rotate by a small amount (~25 degrees) about each axis and use the highest scoring of those as the start point for that rotation angle

Definition at line 30 of file ShapeOverlayOptions.h.

ROTATE_45_FRAGMENT

ROTATE_45_FRAGMENT

Translate probe to each end of ref and then ROTATE_180

Definition at line 35 of file ShapeOverlayOptions.h.

SHAPE_ONLY

SHAPE_ONLY

Definition at line 41 of file ShapeOverlayOptions.h.

SHAPE_PLUS_COLOR

SHAPE_PLUS_COLOR

Drive the optimisation by shape, but include color in the score to determine the best solution. Color never used in the optimisation stage.

Definition at line 46 of file ShapeOverlayOptions.h.

SHAPE_PLUS_COLOR_SCORE

SHAPE_PLUS_COLOR_SCORE

Drive the optimisation by shape overlap only.

Definition at line 42 of file ShapeOverlayOptions.h.