RDKit: SequenceWriters.h Source File

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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
15namespace RDKit {
16class 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::ROMol
Definition ROMol.h:199
export.h
RDKIT_FILEPARSERS_EXPORT
#define RDKIT_FILEPARSERS_EXPORT
Definition export.h:177
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::MolToFASTA
RDKIT_FILEPARSERS_EXPORT std::string MolToFASTA(const ROMol &mol)
RDKit::MolToSequence
RDKIT_FILEPARSERS_EXPORT std::string MolToSequence(const ROMol &mol)
RDKit::MolToHELM
RDKIT_FILEPARSERS_EXPORT std::string MolToHELM(const ROMol &mol)