RDKit
Open-source cheminformatics and machine learning.
SmartsWrite.h File Reference
#include <RDGeneral/export.h>
#include <string>
#include <vector>

Go to the source code of this file.

Namespaces

 RDKit
 Std stuff.
 
 RDKit::SmartsWrite
 

Functions

RDKIT_SMILESPARSE_EXPORT std::string RDKit::SmartsWrite::GetAtomSmarts (const QueryAtom *qatom)
 returns the SMARTS for a QueryAtom More...
 
RDKIT_SMILESPARSE_EXPORT std::string RDKit::SmartsWrite::GetBondSmarts (const QueryBond *qbond, int atomToLeftIdx=-1)
 returns the SMARTS for a QueryBond More...
 
RDKIT_SMILESPARSE_EXPORT std::string RDKit::MolToSmarts (const ROMol &mol, bool doIsomericSmarts=true)
 returns the SMARTS for a molecule More...
 
RDKIT_SMILESPARSE_EXPORT std::string RDKit::MolFragmentToSmarts (const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, bool doIsomericSmarts=true)