Classes
class	DistPicker
	Abstract base class to do perform item picking (typically molecules) using a distance matrix. More...

class	HierarchicalClusterPicker
	Diversity picker based on hierarchical clustering. More...

class	LeaderPicker
	Implements the Leader algorithm for picking a subset of item from a pool. More...

struct	LeaderPickerState

class	MaxMinPicker
	Implements the MaxMin algorithm for picking a subset of item from a pool. More...

struct	MaxMinPickInfo

Functions
RDKIT_SIMDIVPICKERS_EXPORT double	getDistFromLTM (const double *distMat, unsigned int i, unsigned int j)
	function to lookup distance from 1D lower triangular distance matrix

Function Documentation

◆ getDistFromLTM()

RDKIT_SIMDIVPICKERS_EXPORT double RDPickers::getDistFromLTM	(	const double *	distMat,
		unsigned int	i,
		unsigned int	j
	)

function to lookup distance from 1D lower triangular distance matrix

Parameters

distMat	- a pointer to a 1D lower triangular distance matrix
i	- row index
j	- column index RETURNS:

if (i == j) : 0.0 if (i > j) : distMat[i*(i-1)/2 + j] if (j < i) : distMat[j*(j-1)/2 + i]