RDKit
Open-source cheminformatics and machine learning.
RDKit::MMPA Namespace Reference

Functions

bool fragmentMol (const ROMol &mol, std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > &result, unsigned int maxCuts=3, unsigned int maxCutBonds=20, const std::string &pattern="[#6+0;!$(*=,#[!#6])]!@!=!#[*]")
 
bool fragmentMol (const ROMol &mol, std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > &result, unsigned int minCuts, unsigned int maxCuts, unsigned int maxCutBonds, const std::string &pattern="[#6+0;!$(*=,#[!#6])]!@!=!#[*]")
 
bool fragmentMol (const ROMol &mol, std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > &result, const std::vector< unsigned int > &bondsToCut, unsigned int minCuts=1, unsigned int maxCuts=3)
 

Function Documentation

bool RDKit::MMPA::fragmentMol ( const ROMol mol,
std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > &  result,
unsigned int  maxCuts = 3,
unsigned int  maxCutBonds = 20,
const std::string &  pattern = "[#6+0;!$(*=,#[!#6])]!@!=!#[*]" 
)

fragments a Molecule for processing with the Matched Molecular Pairs MMPA algorithm (Hussain et al)

Parameters
molMolecule to fragment
resultVector of Core and Sidechain results from the various cuts
maxCutsMaximum number of times to cut the molecule to generate fragments. A max cut of 3 will fragment with 1,2 and 3 cuts.
maxCutBondsSet the bond limit for determining which molecules to analyze. If a molecule has more than this number of cutabble bonds, ignore.
Returns
true if the molecule was fragmented, false otherwise.
bool RDKit::MMPA::fragmentMol ( const ROMol mol,
std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > &  result,
unsigned int  minCuts,
unsigned int  maxCuts,
unsigned int  maxCutBonds,
const std::string &  pattern = "[#6+0;!$(*=,#[!#6])]!@!=!#[*]" 
)

fragments a Molecule for processing with the Matched Molecular Pairs MMPA algorithm (Hussain et al)

Parameters
molMolecule to fragment
resultVector of Core and Sidechain results from the various cuts
minCutsMinimum number of times to cut the molecule to generate fragments.
maxCutsMaximum number of times to cut the molecule to generate fragments.
maxCutBondsSet the bond limit for determining which molecules to analyze. If a molecule has more than this number of cutabble bonds, ignore.
Returns
true if the molecule was fragmented, false otherwise.
bool RDKit::MMPA::fragmentMol ( const ROMol mol,
std::vector< std::pair< ROMOL_SPTR, ROMOL_SPTR > > &  result,
const std::vector< unsigned int > &  bondsToCut,
unsigned int  minCuts = 1,
unsigned int  maxCuts = 3 
)

fragments a Molecule for processing with the Matched Molecular Pairs MMPA algorithm (Hussain et al)

Parameters
molMolecule to fragment
resultVector of Core and Sidechain results from the various cuts
bondsToCutVector of bond indices to use as cut points
minCutsMinimum number of times to cut the molecule to generate fragments.
maxCutsMaximum number of times to cut the molecule to generate fragments.
Returns
true if the molecule was fragmented, false otherwise.