RDKit
Open-source cheminformatics and machine learning.
MolFragmenter.h File Reference
#include <istream>
#include <GraphMol/ROMol.h>

Go to the source code of this file.

Classes

struct  RDKit::MolFragmenter::FragmenterBondType
 

Namespaces

 RDKit
 Std stuff.
 
 RDKit::MolFragmenter
 

Functions

ROMol * RDKit::MolFragmenter::fragmentOnBonds (const ROMol &mol, const std::vector< unsigned int > &bondIndices, bool addDummies=true, const std::vector< std::pair< unsigned int, unsigned int > > *dummyLabels=0, const std::vector< Bond::BondType > *bondTypes=0, std::vector< unsigned int > *nCutsPerAtom=0)
 Fragments a molecule by breaking a set of bonds. More...
 
ROMol * RDKit::MolFragmenter::fragmentOnBonds (const ROMol &mol, const std::vector< FragmenterBondType > &bondPatterns, const std::map< unsigned int, ROMOL_SPTR > *atomEnvirons=0, std::vector< unsigned int > *nCutsPerAtom=0)
 
void RDKit::MolFragmenter::fragmentOnSomeBonds (const ROMol &mol, const std::vector< unsigned int > &bondIndices, std::vector< ROMOL_SPTR > &resMols, unsigned int maxToCut=1, bool addDummies=true, const std::vector< std::pair< unsigned int, unsigned int > > *dummyLabels=0, const std::vector< Bond::BondType > *bondTypes=0, std::vector< std::vector< unsigned int > > *nCutsPerAtom=0)
 
ROMol * RDKit::MolFragmenter::fragmentOnBRICSBonds (const ROMol &mol)
 Fragments a molecule by breaking all BRICS bonds. More...
 
void RDKit::MolFragmenter::constructFragmenterAtomTypes (std::istream *inStream, std::map< unsigned int, std::string > &defs, const std::string &comment="//", bool validate=true, std::map< unsigned int, ROMOL_SPTR > *environs=0)
 
void RDKit::MolFragmenter::constructFragmenterAtomTypes (const std::string &str, std::map< unsigned int, std::string > &defs, const std::string &comment="//", bool validate=true, std::map< unsigned int, ROMOL_SPTR > *environs=0)
 
void RDKit::MolFragmenter::constructBRICSAtomTypes (std::map< unsigned int, std::string > &defs, std::map< unsigned int, ROMOL_SPTR > *environs=0)
 
void RDKit::MolFragmenter::constructFragmenterBondTypes (std::istream *inStream, const std::map< unsigned int, std::string > &atomTypes, std::vector< FragmenterBondType > &defs, const std::string &comment="//", bool validate=true, bool labelByConnector=true)
 
void RDKit::MolFragmenter::constructFragmenterBondTypes (const std::string &str, const std::map< unsigned int, std::string > &atomTypes, std::vector< FragmenterBondType > &defs, const std::string &comment="//", bool validate=true, bool labelByConnector=true)
 
void RDKit::MolFragmenter::constructBRICSBondTypes (std::vector< FragmenterBondType > &defs)