RDKit::MMPA Namespace Reference

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

fragmentMol() [1/3]

RDKIT_MMPA_EXPORT 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

mol	Molecule to fragment
result	Vector of Core and Sidechain results from the various cuts
bondsToCut	Vector of bond indices to use as cut points
minCuts	Minimum number of times to cut the molecule to generate fragments.
maxCuts	Maximum number of times to cut the molecule to generate fragments.

Returns

true if the molecule was fragmented, false otherwise.

fragmentMol() [2/3]

RDKIT_MMPA_EXPORT 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

mol	Molecule to fragment
result	Vector of Core and Sidechain results from the various cuts
maxCuts	Maximum number of times to cut the molecule to generate fragments. A max cut of 3 will fragment with 1,2 and 3 cuts.
maxCutBonds	Set 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.

fragmentMol() [3/3]

RDKIT_MMPA_EXPORT 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

mol	Molecule to fragment
result	Vector of Core and Sidechain results from the various cuts
minCuts	Minimum number of times to cut the molecule to generate fragments.
maxCuts	Maximum number of times to cut the molecule to generate fragments.
maxCutBonds	Set 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.