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RDKit
Open-source cheminformatics and machine learning.
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#include <RDGeneral/export.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/ChemReactions/Reaction.h>
#include <string>
#include <iostream>
Go to the source code of this file.
Namespaces | |
namespace | RDKit |
Std stuff. | |
Functions | |
RDKIT_MARVINPARSER_EXPORT bool | RDKit::MrvFileIsReaction (const std::string &fname) |
RDKIT_MARVINPARSER_EXPORT bool | RDKit::MrvDataStreamIsReaction (std::istream *inStream) |
RDKIT_MARVINPARSER_EXPORT bool | RDKit::MrvDataStreamIsReaction (std::istream &inStream) |
RDKIT_MARVINPARSER_EXPORT bool | RDKit::MrvBlockIsReaction (const std::string &molmrvText) |
RDKIT_MARVINPARSER_EXPORT RWMol * | RDKit::MrvDataStreamToMol (std::istream *inStream, bool sanitize=false, bool removeHs=false) |
RDKIT_MARVINPARSER_EXPORT RWMol * | RDKit::MrvDataStreamToMol (std::istream &inStream, bool sanitize=false, bool removeHs=false) |
RDKIT_MARVINPARSER_EXPORT RWMol * | RDKit::MrvBlockToMol (const std::string &molmrvText, bool sanitize=false, bool removeHs=false) |
RDKIT_MARVINPARSER_EXPORT RWMol * | RDKit::MrvFileToMol (const std::string &fName, bool sanitize=false, bool removeHs=false) |
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * | RDKit::MrvDataStreamToChemicalReaction (std::istream *inStream, bool sanitize=false, bool removeHs=false) |
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * | RDKit::MrvDataStreamToChemicalReaction (std::istream &inStream, bool sanitize=false, bool removeHs=false) |
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * | RDKit::MrvBlockToChemicalReaction (const std::string &molmrvText, bool sanitize=false, bool removeHs=false) |
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * | RDKit::MrvFileToChemicalReaction (const std::string &fName, bool sanitize=false, bool removeHs=false) |
RDKIT_MARVINPARSER_EXPORT void | RDKit::MolToMrvFile (const ROMol &mol, const std::string &fName, bool includeStereo=true, int confId=-1, bool kekulize=true, bool prettyPrint=false) |
RDKIT_MARVINPARSER_EXPORT std::string | RDKit::MolToMrvBlock (const ROMol &mol, bool includeStereo=true, int confId=-1, bool kekulize=true, bool prettyPrint=false) |
RDKIT_MARVINPARSER_EXPORT std::string | RDKit::ChemicalReactionToMrvBlock (const ChemicalReaction &rxn, bool prettyPrint=false) |
RDKIT_MARVINPARSER_EXPORT void | RDKit::ChemicalReactionToMrvFile (const ChemicalReaction &rxn, const std::string &fName, bool prettyPrint=false) |