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MarvinParser.h
Go to the documentation of this file.
//
// Copyright (C) 2022-2023 Tad Hurst, Greg Landrum and other RDKit contributors
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef RD_MARVINPARSER_H
#define RD_MARVINPARSER_H
#include <GraphMol/RDKitBase.h>
#include <GraphMol/ChemReactions/Reaction.h>
#include <string>
#include <iostream>
namespace RDKit {
RDKIT_MARVINPARSER_EXPORT bool MrvFileIsReaction(const std::string &fname);
RDKIT_MARVINPARSER_EXPORT bool MrvDataStreamIsReaction(std::istream *inStream);
RDKIT_MARVINPARSER_EXPORT bool MrvDataStreamIsReaction(std::istream &inStream);
RDKIT_MARVINPARSER_EXPORT bool MrvBlockIsReaction(
const std::string &molmrvText);
RDKIT_MARVINPARSER_EXPORT RWMol *MrvDataStreamToMol(std::istream *inStream,
bool sanitize = false,
bool removeHs = false);
RDKIT_MARVINPARSER_EXPORT RWMol *MrvDataStreamToMol(std::istream &inStream,
bool sanitize = false,
bool removeHs = false);
RDKIT_MARVINPARSER_EXPORT RWMol *MrvBlockToMol(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 ChemicalReaction *MrvDataStreamToChemicalReaction(
std::istream *inStream, bool sanitize = false, bool removeHs = false);
RDKIT_MARVINPARSER_EXPORT ChemicalReaction *MrvDataStreamToChemicalReaction(
std::istream &inStream, bool sanitize = false, bool removeHs = false);
RDKIT_MARVINPARSER_EXPORT ChemicalReaction *MrvBlockToChemicalReaction(
const std::string &molmrvText, 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 std::string MolToMrvBlock(const ROMol &mol,
bool includeStereo = true,
int confId = -1,
bool kekulize = true,
bool prettyPrint = false);
RDKIT_MARVINPARSER_EXPORT std::string ChemicalReactionToMrvBlock(
const ChemicalReaction &rxn, bool prettyPrint = false);
RDKIT_MARVINPARSER_EXPORT void ChemicalReactionToMrvFile(
const ChemicalReaction &rxn, const std::string &fName,
bool prettyPrint = false);
} // namespace RDKit
#endif
RDKitBase.h
pulls in the core RDKit functionality
Reaction.h
RDKit::ChemicalReaction
This is a class for storing and applying general chemical reactions.
Definition Reaction.h:121
RDKit::ROMol
Definition ROMol.h:199
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition RWMol.h:32
export.h
RDKIT_MARVINPARSER_EXPORT
#define RDKIT_MARVINPARSER_EXPORT
Definition export.h:265
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::MrvBlockToMol
RDKIT_MARVINPARSER_EXPORT RWMol * MrvBlockToMol(const std::string &molmrvText, bool sanitize=false, bool removeHs=false)
RDKit::MolToMrvBlock
RDKIT_MARVINPARSER_EXPORT std::string MolToMrvBlock(const ROMol &mol, bool includeStereo=true, int confId=-1, bool kekulize=true, bool prettyPrint=false)
RDKit::MrvBlockIsReaction
RDKIT_MARVINPARSER_EXPORT bool MrvBlockIsReaction(const std::string &molmrvText)
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372
RDKit::ChemicalReactionToMrvBlock
RDKIT_MARVINPARSER_EXPORT std::string ChemicalReactionToMrvBlock(const ChemicalReaction &rxn, bool prettyPrint=false)
RDKit::MrvBlockToChemicalReaction
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * MrvBlockToChemicalReaction(const std::string &molmrvText, bool sanitize=false, bool removeHs=false)
RDKit::MrvFileToMol
RDKIT_MARVINPARSER_EXPORT RWMol * MrvFileToMol(const std::string &fName, bool sanitize=false, bool removeHs=false)
RDKit::MrvDataStreamToMol
RDKIT_MARVINPARSER_EXPORT RWMol * MrvDataStreamToMol(std::istream *inStream, bool sanitize=false, bool removeHs=false)
RDKit::MrvFileToChemicalReaction
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * MrvFileToChemicalReaction(const std::string &fName, bool sanitize=false, bool removeHs=false)
RDKit::MolToMrvFile
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::MrvDataStreamIsReaction
RDKIT_MARVINPARSER_EXPORT bool MrvDataStreamIsReaction(std::istream *inStream)
RDKit::ChemicalReactionToMrvFile
RDKIT_MARVINPARSER_EXPORT void ChemicalReactionToMrvFile(const ChemicalReaction &rxn, const std::string &fName, bool prettyPrint=false)
RDKit::MrvFileIsReaction
RDKIT_MARVINPARSER_EXPORT bool MrvFileIsReaction(const std::string &fname)
RDKit::MrvDataStreamToChemicalReaction
RDKIT_MARVINPARSER_EXPORT ChemicalReaction * MrvDataStreamToChemicalReaction(std::istream *inStream, bool sanitize=false, bool removeHs=false)