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RDKit
Open-source cheminformatics and machine learning.
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#include <string>
#include <vector>
Go to the source code of this file.
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, bool allHsExplicit=false) |
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, bool allHsExplicit=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, bool allHsExplicit=false) |
returns canonical SMILES for part of a molecule More... | |