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cleanup and documentation changes

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This commit is contained in:
Greg Landrum
2007-11-14 06:09:52 +00:00
parent bd923cd580
commit 3e6cb74075
25 changed files with 389 additions and 397 deletions
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22
Code/SimDivPickers/MaxMinPicker.h
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@@ -3,8 +3,8 @@
//
// @@ All Rights Reserved @@
//
#ifndef _MAXMINPICKER_H
#define _MAXMINPICKER_H
#ifndef _RD_MAXMINPICKER_H_
#define _RD_MAXMINPICKER_H_
#include <RDGeneral/types.h>
#include "DistPicker.h"
@@ -13,7 +13,7 @@ namespace RDPickers {
/*! \brief Implements the MaxMin algorithm for picking a subset of item from a pool
*
* This class inherits from the DistPicker and implement a specific picking strategy
* This class inherits from the DistPicker and implements a specific picking strategy
* aimed at diversity. See documentation for "pick()" member function for the algorithm details
*/
class MaxMinPicker : public DistPicker {
@@ -25,13 +25,13 @@ namespace RDPickers {
/*! \brief Contains the implementation for the MaxMin diversity picker
*
* Here is how the picking algorithm works, refer to \n
* Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604 \n
* Here is how the picking algorithm works, refer to
* Ashton, M. et. al., Quant. Struct.-Act. Relat., 21 (2002), 598-604
* for more detail:
*
* A subset of k items is to be selected from a pool containing N molecules.
* Then the MaxMin method is as follows: \n
* 1. Initialise Subset with some appropriately chosen seed
* Then the MaxMin method is as follows:
* 1. Initialise Subset with a randomly chosen seed
* compound and set x = 1.
* 2. For each of the N-x remaining compounds in Dataset
* calculate its dissimilarity with each of the x compounds in
@@ -42,16 +42,16 @@ namespace RDPickers {
* transfer it to Subset.
* 4. Set x = x + 1 and return to Step 2 if x < k.
*
*
*
* \param distMat - distance matrix - a vector of double. It is assumed that only the
* lower triangle element of the matrix are supplied in a 1D array\n
* \param poolSize - the size of teh pool to pick the items from. It is assumed that the
* distance matrix above contains the right number of elements; i.e.
* poolSize*(poolSize-1) \n
* \param pickSize - the number items to pick from pool (<= poolSize)
*/
RDKit::INT_VECT pick(const double *distMat, unsigned int poolSize, unsigned int pickSize);
*
* \return a vector with indices of the picked items.
*/
RDKit::INT_VECT pick(const double *distMat, unsigned int poolSize, unsigned int pickSize) const;
};
};