RDKit
Open-source cheminformatics and machine learning.
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MarvinParser.h
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1//
2// Copyright (C) 2022-2023 Tad Hurst, Greg Landrum and other RDKit contributors
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10
11#include <RDGeneral/export.h>
12
13#ifndef RD_MARVINPARSER_H
14#define RD_MARVINPARSER_H
15
16#include <GraphMol/RDKitBase.h>
18
19#include <string>
20#include <iostream>
21
22namespace RDKit {
23
26
29 const std::string &molmrvText);
30
32 bool sanitize = false,
33 bool removeHs = false);
35 bool sanitize = false,
36 bool removeHs = false);
38 bool sanitize = false,
39 bool removeHs = false);
41 bool sanitize = false,
42 bool removeHs = false);
43
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,
50 bool removeHs = false);
52 const std::string &fName, bool sanitize = false, bool removeHs = false);
53
55 const std::string &fName,
56 bool includeStereo = true,
57 int confId = -1,
58 bool kekulize = true,
59 bool prettyPrint = false);
61 bool includeStereo = true,
62 int confId = -1,
63 bool kekulize = true,
64 bool prettyPrint = false);
65
67 const ChemicalReaction &rxn, bool prettyPrint = false);
68
70 const ChemicalReaction &rxn, const std::string &fName,
71 bool prettyPrint = false);
72} // namespace RDKit
73
74#endif
pulls in the core RDKit functionality
This is a class for storing and applying general chemical reactions.
Definition Reaction.h:121
RWMol is a molecule class that is intended to be edited.
Definition RWMol.h:32
#define RDKIT_MARVINPARSER_EXPORT
Definition export.h:265
Std stuff.
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)
bool rdvalue_is(const RDValue_cast_t)
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)