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