RDKit
Open-source cheminformatics and machine learning.
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

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

Definition at line 53 of file O3AAlignMolecules.h.

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

Definition at line 54 of file O3AAlignMolecules.h.

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

Definition at line 55 of file O3AAlignMolecules.h.

Friends And Related Function Documentation

friend class O3AConstraintVect
friend

Definition at line 50 of file O3AAlignMolecules.h.


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