![]() |
RDKit
Open-source cheminformatics and machine learning.
|
Functions | |
RDKIT_SMILESPARSE_EXPORT std::string | getCXExtensions (const ROMol &mol) |
returns the cxsmiles data for a molecule More... | |
RDKIT_SMILESPARSE_EXPORT bool | inOrganicSubset (int atomicNumber) |
returns true if the atom number is in the SMILES organic subset More... | |
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 More... | |
RDKIT_SMILESPARSE_EXPORT std::string | GetBondSmiles (const Bond *bond, int atomToLeftIdx=-1, bool doKekule=false, bool allBondsExplicit=false) |
returns the SMILES for a bond More... | |
RDKIT_SMILESPARSE_EXPORT std::string RDKit::SmilesWrite::GetAtomSmiles | ( | const Atom * | atom, |
bool | doKekule = false , |
||
const Bond * | bondIn = 0 , |
||
bool | allHsExplicit = false , |
||
bool | isomericSmiles = true |
||
) |
returns the SMILES for an atom
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 (used for chirality calculation |
allHsExplicit | : if true, hydrogen counts will be provided for every atom. |
isomericSmiles | : if true, isomeric SMILES will be generated |
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
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. |
RDKIT_SMILESPARSE_EXPORT std::string RDKit::SmilesWrite::getCXExtensions | ( | const ROMol & | mol | ) |
returns the cxsmiles data for a molecule
RDKIT_SMILESPARSE_EXPORT bool RDKit::SmilesWrite::inOrganicSubset | ( | int | atomicNumber | ) |
returns true if the atom number is in the SMILES organic subset