SmartsWrite.h File Reference

#include <RDGeneral/export.h>
#include <string>
#include <vector>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::SmartsWrite

Functions
RDKIT_SMILESPARSE_EXPORT std::string	RDKit::SmartsWrite::GetAtomSmarts (const Atom *qatom)
	returns the SMARTS for an Atom
RDKIT_SMILESPARSE_EXPORT std::string	RDKit::SmartsWrite::GetBondSmarts (const Bond *qbond, int atomToLeftIdx=-1)
	returns the SMARTS for a Bond
RDKIT_SMILESPARSE_EXPORT std::string	RDKit::MolToSmarts (const ROMol &mol, bool doIsomericSmarts=true, int rootedAtAtom=-1)
	returns the SMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string	RDKit::MolFragmentToSmarts (const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, bool doIsomericSmarts=true)
RDKIT_SMILESPARSE_EXPORT std::string	RDKit::MolToCXSmarts (const ROMol &mol, bool doIsomericSmarts=true)
	returns the CXSMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string	RDKit::MolFragmentToCXSmarts (const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, bool doIsomericSmarts=true)