MTK++ Latest version: 0.2.0

Public Member Functions | Protected Attributes
MTKpp::fingerPrint Class Reference

Generates very simple molecular fingerprints. More...

#include <mtkpp/src/Molecule/fingerPrint.h>

Collaboration diagram for MTKpp::fingerPrint:
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List of all members.

Public Member Functions

 fingerPrint ()
 fingerPrint Constructor
virtual ~fingerPrint ()
 fingerPrint Destructor
void generateSimpleFP (molecule *pMolecule, std::vector< unsigned int > &fp)
 Generate simple fingerprint.
int compareSimpleFP (std::vector< unsigned int > &fp1, std::vector< unsigned int > &fp2)
 Compare simple fingerprint.
void generateFragmentFP (molecule *pMolecule, std::vector< unsigned int > fp)
 Generate fragment fingerprint.
void generate1DFP (molecule *pMolecule, std::vector< unsigned int > fp)
 Generate 1D fingerprint.

Protected Attributes

atompAtom1
 atom pointer
atompAtom2
 atom pointer
atompAtom3
 atom pointer
atompAtom4
 atom pointer
BondpBond
 Bond pointer.
BondpBond1
 Bond pointer.
BondpBond2
 Bond pointer.

Detailed Description

Generates very simple molecular fingerprints.

Author:
Martin Peters
Version:
0.1
Date:
2006

Molecular Fingerprints

There is 3 types of molecular fingerprints used in MTK++.

Simple Fingerprints

The simple fingerprint is a very crude method of fingerprinting.

The fingerprint encodes information about atoms, bonds, and rings.

The vector looks like the following: [atom info, bond type, # of rings[ring info]] [H through to I, B-H, C-H, N-H, O-H, S-H, B-C, B=C, B-O, B-N, B-O, B-F, B-S, B-Cl, B-Br, B-I, C-C, C=C, CC, N-N, N=N, C-N, C=N, CN, N-O, N=0, N-P, N-Se, N=Se, O-O, C-O, C=O, O-Si, O-S, O=S, O-Se, O=Se, C-F, S-S, C-S, C=S, S-N, C-Cl, P-P, P-C, P-O, P=O, P-S, P-Se, Se-Se, C-Se, C=Se, N-Se, # rings*[size, number of hetero atoms, planarity, aromaticity] ]

The length of the vector depends on the number of rings present in the molecule or fragment.

Fragment Finger Prints

1-D Finger Prints


Constructor & Destructor Documentation

MTKpp::fingerPrint::fingerPrint ( )

fingerPrint Constructor

MTKpp::fingerPrint::~fingerPrint ( ) [virtual]

fingerPrint Destructor


Member Function Documentation

void MTKpp::fingerPrint::generateSimpleFP ( molecule pMolecule,
std::vector< unsigned int > &  fp 
)
int MTKpp::fingerPrint::compareSimpleFP ( std::vector< unsigned int > &  fp1,
std::vector< unsigned int > &  fp2 
)

Compare simple fingerprint.

Parameters:
fp1molecule fingerprint
fp2fragment fingerprint
Returns:
  1. -1 error
  2. 0 no match
  3. 1 match

Referenced by MTKpp::functionalize::run().

void MTKpp::fingerPrint::generateFragmentFP ( molecule pMolecule,
std::vector< unsigned int >  fp 
)

Generate fragment fingerprint.

Parameters:
pMoleculemolecule pointer
fpfingerprint

References MTKpp::errorLogger, and MTKpp::errorHandler::throwError().

void MTKpp::fingerPrint::generate1DFP ( molecule pMolecule,
std::vector< unsigned int >  fp 
)

Generate 1D fingerprint.

Parameters:
pMoleculemolecule pointer
fpfingerprint

References MTKpp::errorLogger, and MTKpp::errorHandler::throwError().


Member Data Documentation

atom pointer

atom pointer

atom pointer

atom pointer

Bond pointer.

Referenced by generateSimpleFP().

Bond pointer.

Bond pointer.


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

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