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 #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
std::string MolToHELM(const ROMol &mol)
Std stuff.
Definition: Atom.h:29
std::string MolToSequence(const ROMol &mol)
std::string MolToFASTA(const ROMol &mol)