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])]!@!=!#[*]")

Function Documentation

fragmentMol()

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.