RDKit
Open-source cheminformatics and machine learning.
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SmilesWrite.h File Reference
#include <string>
#include <vector>

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Namespaces

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

Functions

bool RDKit::SmilesWrite::inOrganicSubset (int atomicNumber)
 returns true if the atom number is in the SMILES organic subset More...
 
std::string RDKit::SmilesWrite::GetAtomSmiles (const Atom *atom, bool doKekule=false, const Bond *bondIn=0)
 returns the SMILES for an atom More...
 
std::string RDKit::SmilesWrite::GetBondSmiles (const Bond *bond, int atomToLeftIdx=-1, bool doKekule=false, bool allBondsExplicit=false)
 returns the SMILES for a bond More...
 
std::string RDKit::MolToSmiles (const ROMol &mol, bool doIsomericSmiles=false, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false)
 returns canonical SMILES for a molecule More...
 
std::string RDKit::MolFragmentToSmiles (const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=0, const std::vector< std::string > *atomSymbols=0, const std::vector< std::string > *bondSymbols=0, bool doIsomericSmiles=false, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false)
 returns canonical SMILES for part of a molecule More...