RDKit::MolAlign::O3AConstraint Class Reference

#include <O3AAlignMolecules.h>

Public Member Functions
double	getPrbIdx ()
double	getRefIdx ()
double	getWeight ()

Friends
class	O3AConstraintVect

Detailed Description

A class to define alignment constraints. Each constraint is defined by a pair of atom indexes (one for the probe, one for the reference) and a weight. Constraints can can be added via the O3AConstraintVect class.

Definition at line 49 of file O3AAlignMolecules.h.

Member Function Documentation

getPrbIdx()

double RDKit::MolAlign::O3AConstraint::getPrbIdx ( )

inline

Definition at line 53 of file O3AAlignMolecules.h.

getRefIdx()

double RDKit::MolAlign::O3AConstraint::getRefIdx ( )

inline

Definition at line 54 of file O3AAlignMolecules.h.

getWeight()

double RDKit::MolAlign::O3AConstraint::getWeight ( )

inline

Definition at line 55 of file O3AAlignMolecules.h.

Friends And Related Symbol Documentation

O3AConstraintVect

friend class O3AConstraintVect

friend

Definition at line 50 of file O3AAlignMolecules.h.

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The documentation for this class was generated from the following file:

• O3AAlignMolecules.h