RDKit
Open-source cheminformatics and machine learning.
SequenceWriters.h
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1 //
2 // Copyright (C) 2015 Greg Landrum and NextMove Software
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 #include <RDGeneral/export.h>
11 #ifndef _RD_SEQUENCEWRITE_H_
12 #define _RD_SEQUENCEWRITE_H_
13 #include <string>
14 
15 namespace RDKit {
16 class ROMol;
17 
18 // \brief construct a sequence string from a molecule (currently only supports
19 // peptides)
20 /*!
21  * \param mol - the molecule to work with
22  *
23  * \note \c mol should contain monomer information in \c AtomMonomerInfo
24  *structures
25  */
26 RDKIT_FILEPARSERS_EXPORT std::string MolToSequence(const ROMol &mol);
27 // \brief construct a FASTA string from a molecule (currently only supports
28 // peptides)
29 /*!
30  * \param mol - the molecule to work with
31  *
32  * \note \c mol should contain monomer information in \c AtomMonomerInfo
33  *structures
34  */
35 RDKIT_FILEPARSERS_EXPORT std::string MolToFASTA(const ROMol &mol);
36 // \brief construct a HELM string from a molecule (currently only supports
37 // peptides)
38 /*!
39  * \param mol - the molecule to work with
40  *
41  * \note \c mol should contain monomer information in \c AtomMonomerInfo
42  *structures
43  */
44 RDKIT_FILEPARSERS_EXPORT std::string MolToHELM(const ROMol &mol);
45 } // namespace RDKit
46 
47 #endif
RDKit::MolToSequence
RDKIT_FILEPARSERS_EXPORT std::string MolToSequence(const ROMol &mol)
RDKit::MolToFASTA
RDKIT_FILEPARSERS_EXPORT std::string MolToFASTA(const ROMol &mol)
RDKIT_FILEPARSERS_EXPORT
#define RDKIT_FILEPARSERS_EXPORT
Definition: export.h:216
RDKit::MolToHELM
RDKIT_FILEPARSERS_EXPORT std::string MolToHELM(const ROMol &mol)
RDKit
Std stuff.
Definition: Atom.h:30
export.h