MolFragmenter.h File Reference

#include <RDGeneral/export.h>
#include <istream>
#include <GraphMol/ROMol.h>

Go to the source code of this file.

Classes
struct	RDKit::MolFragmenter::FragmenterBondType
struct	RDKit::MolzipParams

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::MolFragmenter

Enumerations
enum class	RDKit::MolzipLabel {   RDKit::AtomMapNumber , RDKit::Isotope , RDKit::FragmentOnBonds , RDKit::AtomType ,   RDKit::AtomProperty }

Functions
RDKIT_CHEMTRANSFORMS_EXPORT 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=nullptr, const std::vector< Bond::BondType > *bondTypes=nullptr, std::vector< unsigned int > *nCutsPerAtom=nullptr)
	Fragments a molecule by breaking a set of bonds.
RDKIT_CHEMTRANSFORMS_EXPORT ROMol *	RDKit::MolFragmenter::fragmentOnBonds (const ROMol &mol, const std::vector< FragmenterBondType > &bondPatterns, const std::map< unsigned int, ROMOL_SPTR > *atomEnvirons=nullptr, std::vector< unsigned int > *nCutsPerAtom=nullptr)
	This is an overloaded member function, provided for convenience. It differs from the above function only in what argument(s) it accepts.
RDKIT_CHEMTRANSFORMS_EXPORT 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=nullptr, const std::vector< Bond::BondType > *bondTypes=nullptr, std::vector< std::vector< unsigned int > > *nCutsPerAtom=nullptr)
RDKIT_CHEMTRANSFORMS_EXPORT ROMol *	RDKit::MolFragmenter::fragmentOnBRICSBonds (const ROMol &mol)
	Fragments a molecule by breaking all BRICS bonds.
RDKIT_CHEMTRANSFORMS_EXPORT 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=nullptr)
RDKIT_CHEMTRANSFORMS_EXPORT 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=nullptr)
RDKIT_CHEMTRANSFORMS_EXPORT void	RDKit::MolFragmenter::constructBRICSAtomTypes (std::map< unsigned int, std::string > &defs, std::map< unsigned int, ROMOL_SPTR > *environs=nullptr)
RDKIT_CHEMTRANSFORMS_EXPORT 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)
RDKIT_CHEMTRANSFORMS_EXPORT 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)
RDKIT_CHEMTRANSFORMS_EXPORT void	RDKit::MolFragmenter::constructBRICSBondTypes (std::vector< FragmenterBondType > &defs)
RDKIT_CHEMTRANSFORMS_EXPORT std::unique_ptr< ROMol >	RDKit::molzip (const ROMol &a, const ROMol &b, const MolzipParams &params=MolzipParams())
RDKIT_CHEMTRANSFORMS_EXPORT std::unique_ptr< ROMol >	RDKit::molzip (const ROMol &a, const MolzipParams &params=MolzipParams())
RDKIT_CHEMTRANSFORMS_EXPORT std::unique_ptr< ROMol >	RDKit::molzip (std::vector< ROMOL_SPTR > &decomposition, const MolzipParams &params=MolzipParams())
	Creates a molecule from an R group decomposition.
RDKIT_CHEMTRANSFORMS_EXPORT std::unique_ptr< ROMol >	RDKit::molzip (const std::map< std::string, ROMOL_SPTR > &row, const MolzipParams &params=MolzipParams())
	Molzip an RGroupRow back into the original molecule if possible.