RDKit
Open-source cheminformatics and machine learning.
MMPA.h File Reference
#include <vector>
#include <string>
#include <stdexcept>
#include "../RDKitBase.h"

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Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::MMPA
 

Functions

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])]!@!=!#[*]")
 
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])]!@!=!#[*]")
 
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)