MMPA.h File Reference

#include <RDGeneral/export.h>
#include <vector>
#include <string>
#include <stdexcept>
#include "../RDKitBase.h"

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::MMPA
namespace	RDKit::MMPA::detail

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