11 #ifndef _RD_SMILESWRITE_H 12 #define _RD_SMILESWRITE_H 22 namespace SmilesWrite {
38 bool doKekule =
false,
39 const Bond *bondIn = 0,
40 bool allHsExplicit =
false,
41 bool isomericSmiles =
true);
53 const Bond *bond,
int atomToLeftIdx = -1,
bool doKekule =
false,
54 bool allBondsExplicit =
false);
72 const ROMol &mol,
bool doIsomericSmiles =
true,
bool doKekule =
false,
73 int rootedAtAtom = -1,
bool canonical =
true,
bool allBondsExplicit =
false,
74 bool allHsExplicit =
false,
bool doRandom =
false);
100 const ROMol &mol,
const std::vector<int> &atomsToUse,
101 const std::vector<int> *bondsToUse = 0,
102 const std::vector<std::string> *atomSymbols = 0,
103 const std::vector<std::string> *bondSymbols = 0,
104 bool doIsomericSmiles =
true,
bool doKekule =
false,
int rootedAtAtom = -1,
105 bool canonical =
true,
bool allBondsExplicit =
false,
106 bool allHsExplicit =
false);
RDKIT_SMILESPARSE_EXPORT bool inOrganicSubset(int atomicNumber)
returns true if the atom number is in the SMILES organic subset
RDKIT_SMILESPARSE_EXPORT std::string MolToSmiles(const ROMol &mol, bool doIsomericSmiles=true, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false, bool allHsExplicit=false, bool doRandom=false)
returns canonical SMILES for a molecule
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmiles(const Bond *bond, int atomToLeftIdx=-1, bool doKekule=false, bool allBondsExplicit=false)
returns the SMILES for a bond
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmiles(const Atom *atom, bool doKekule=false, const Bond *bondIn=0, bool allHsExplicit=false, bool isomericSmiles=true)
returns the SMILES for an atom
#define RDKIT_SMILESPARSE_EXPORT
class for representing a bond
RDKIT_SMILESPARSE_EXPORT std::string 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=true, bool doKekule=false, int rootedAtAtom=-1, bool canonical=true, bool allBondsExplicit=false, bool allHsExplicit=false)
returns canonical SMILES for part of a molecule
The class for representing atoms.