13#ifndef RD_MARVINPARSER_H
14#define RD_MARVINPARSER_H
29 const std::string &molmrvText);
32 bool sanitize =
false,
35 bool sanitize =
false,
38 bool sanitize =
false,
41 bool sanitize =
false,
45 std::istream *inStream,
bool sanitize =
false,
bool removeHs =
false);
47 std::istream &inStream,
bool sanitize =
false,
bool removeHs =
false);
49 const std::string &molmrvText,
bool sanitize =
false,
52 const std::string &fName,
bool sanitize =
false,
bool removeHs =
false);
55 const std::string &fName,
56 bool includeStereo =
true,
59 bool prettyPrint =
false);
61 bool includeStereo =
true,
64 bool prettyPrint =
false);
71 bool prettyPrint =
false);
pulls in the core RDKit functionality
This is a class for storing and applying general chemical reactions.
RWMol is a molecule class that is intended to be edited.
#define RDKIT_MARVINPARSER_EXPORT
RDKIT_GRAPHMOL_EXPORT ROMol * removeHs(const ROMol &mol, bool implicitOnly=false, bool updateExplicitCount=false, bool sanitize=true)
returns a copy of a molecule with hydrogens removed
RDKIT_MARVINPARSER_EXPORT RWMol * MrvBlockToMol(const std::string &molmrvText, bool sanitize=false, bool removeHs=false)
RDKIT_MARVINPARSER_EXPORT std::string MolToMrvBlock(const ROMol &mol, bool includeStereo=true, int confId=-1, bool kekulize=true, bool prettyPrint=false)
RDKIT_MARVINPARSER_EXPORT bool MrvBlockIsReaction(const std::string &molmrvText)
RDKIT_MARVINPARSER_EXPORT std::string ChemicalReactionToMrvBlock(const ChemicalReaction &rxn, bool prettyPrint=false)
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * MrvBlockToChemicalReaction(const std::string &molmrvText, bool sanitize=false, bool removeHs=false)
RDKIT_MARVINPARSER_EXPORT RWMol * MrvFileToMol(const std::string &fName, bool sanitize=false, bool removeHs=false)
RDKIT_MARVINPARSER_EXPORT RWMol * MrvDataStreamToMol(std::istream *inStream, bool sanitize=false, bool removeHs=false)
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * MrvFileToChemicalReaction(const std::string &fName, bool sanitize=false, bool removeHs=false)
RDKIT_MARVINPARSER_EXPORT void MolToMrvFile(const ROMol &mol, const std::string &fName, bool includeStereo=true, int confId=-1, bool kekulize=true, bool prettyPrint=false)
RDKIT_MARVINPARSER_EXPORT bool MrvDataStreamIsReaction(std::istream *inStream)
RDKIT_MARVINPARSER_EXPORT void ChemicalReactionToMrvFile(const ChemicalReaction &rxn, const std::string &fName, bool prettyPrint=false)
RDKIT_MARVINPARSER_EXPORT bool MrvFileIsReaction(const std::string &fname)
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * MrvDataStreamToChemicalReaction(std::istream *inStream, bool sanitize=false, bool removeHs=false)