RDKit::SmilesWrite Namespace Reference

Namespaces
namespace	detail

Enumerations
enum	CXSmilesFields : uint32_t {   CX_NONE = 0 , CX_ATOM_LABELS = 1 << 0 , CX_MOLFILE_VALUES = 1 << 1 , CX_COORDS = 1 << 2 ,   CX_RADICALS = 1 << 3 , CX_ATOM_PROPS = 1 << 4 , CX_LINKNODES = 1 << 5 , CX_ENHANCEDSTEREO = 1 << 6 ,   CX_SGROUPS = 1 << 7 , CX_POLYMER = 1 << 8 , CX_BOND_CFG = 1 << 9 , CX_BOND_ATROPISOMER = 1 << 10 ,   CX_ALL = 0x7fffffff , CX_ALL_BUT_COORDS = CX_ALL ^ CX_COORDS }

Functions
RDKIT_SMILESPARSE_EXPORT std::string	getCXExtensions (const ROMol &mol, std::uint32_t flags=CXSmilesFields::CX_ALL)
	returns the cxsmiles data for a molecule
RDKIT_SMILESPARSE_EXPORT bool	inOrganicSubset (int atomicNumber)
	returns true if the atom number is in the SMILES organic subset
RDKIT_SMILESPARSE_EXPORT std::string	GetAtomSmiles (const Atom *atom, bool doKekule=false, const Bond *bondIn=nullptr, bool allHsExplicit=false, bool isomericSmiles=true)
	returns the SMILES for an atom
RDKIT_SMILESPARSE_EXPORT std::string	GetBondSmiles (const Bond *bond, int atomToLeftIdx=-1, bool doKekule=false, bool allBondsExplicit=false)
	returns the SMILES for a bond

Enumeration Type Documentation

CXSmilesFields

enum RDKit::SmilesWrite::CXSmilesFields : uint32_t

Enumerator
CX_NONE
CX_ATOM_LABELS
CX_MOLFILE_VALUES
CX_COORDS
CX_RADICALS
CX_ATOM_PROPS
CX_LINKNODES
CX_ENHANCEDSTEREO
CX_SGROUPS
CX_POLYMER
CX_BOND_CFG
CX_BOND_ATROPISOMER
CX_ALL
CX_ALL_BUT_COORDS

Definition at line 42 of file SmilesWrite.h.

Function Documentation

GetAtomSmiles()

RDKIT_SMILESPARSE_EXPORT std::string RDKit::SmilesWrite::GetAtomSmiles	(	const Atom *	atom,
		bool	doKekule = false,
		const Bond *	bondIn = nullptr,
		bool	allHsExplicit = false,
		bool	isomericSmiles = true )

returns the SMILES for an atom

Parameters

atom	: the atom to work with
doKekule	: we're doing kekulized smiles (e.g. don't use lower case for the atom label)
bondIn	: the bond we came into the atom on (unused)
allHsExplicit	: if true, hydrogen counts will be provided for every atom.
isomericSmiles	: if true, isomeric SMILES will be generated

GetBondSmiles()

RDKIT_SMILESPARSE_EXPORT std::string RDKit::SmilesWrite::GetBondSmiles	(	const Bond *	bond,
		int	atomToLeftIdx = -1,
		bool	doKekule = false,
		bool	allBondsExplicit = false )

returns the SMILES for a bond

Parameters

bond	: the bond to work with
atomToLeftIdx	: the index of the atom preceding bond in the SMILES
doKekule	: we're doing kekulized smiles (e.g. write out bond orders for aromatic bonds)
allBondsExplicit	: if true, symbols will be included for all bonds.

getCXExtensions()

RDKIT_SMILESPARSE_EXPORT std::string RDKit::SmilesWrite::getCXExtensions	(	const ROMol &	mol,
		std::uint32_t	flags = CXSmilesFields::CX_ALL )

returns the cxsmiles data for a molecule

inOrganicSubset()

RDKIT_SMILESPARSE_EXPORT bool RDKit::SmilesWrite::inOrganicSubset

(

int

atomicNumber

)

returns true if the atom number is in the SMILES organic subset