SequenceParsers.h

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//
//  Copyright (C) 2015,2016 Greg Landrum and NextMove Software
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef _RD_SEQUENCEPARSE_H_
#define _RD_SEQUENCEPARSE_H_
#include <string>
 
namespace RDKit {
class RWMol;
 
// \brief construct a molecule from a sequence string (currently only supports
// peptides)
/*!
 *   \param seq      - the string to be processed
 *   \param sanitize - toggles sanitization and stereochemistry perception of
 *the molecule
 *   \param lowerD   - if set, lower case letters will be parsed as the d form
 *of the corresponding amino acid
 *
 */
RDKIT_FILEPARSERS_EXPORT RWMol *SequenceToMol(const char *seq, bool sanitize,
                                              bool lowerD);
//! \overload
RDKIT_FILEPARSERS_EXPORT RWMol *SequenceToMol(const std::string &seq,
                                              bool sanitize, bool lowerD);
 
// \brief construct a protein, RNA or DNA molecule from a sequence string
/*!
 *   \param seq      - the string to be processed
 *   \param sanitize - toggles sanitization and stereochemistry perception of
 *the molecule
 *   \param flavor   -
 *      0 Protein, L amino acids (default)
 *      1 Protein, D amino acids
 *      2 RNA, no cap
 *      3 RNA, 5' cap
 *      4 RNA, 3' cap
 *      5 RNA, both caps
 *      6 DNA, no cap
 *      7 DNA, 5' cap
 *      8 DNA, 3' cap
 *      9 DNA, both caps
 *
 */
RDKIT_FILEPARSERS_EXPORT RWMol *SequenceToMol(const char *seq,
                                              bool sanitize = true,
                                              int flavor = 0);
//! \overload
RDKIT_FILEPARSERS_EXPORT RWMol *SequenceToMol(const std::string &seq,
                                              bool sanitize = true,
                                              int flavor = 0);
 
// \brief construct a molecule from a FASTA string (currently only supports
// peptides)
/*!
 *   \param seq      - the string to be processed
 *   \param sanitize - toggles sanitization and stereochemistry perception of
 *the molecule
 *   \param lowerD   - if set, lower case letters will be parsed as the d form
 *of the corresponding amino acid
 *
 */
RDKIT_FILEPARSERS_EXPORT RWMol *FASTAToMol(const char *seq, bool sanitize,
                                           bool lowerD);
//! \overload
RDKIT_FILEPARSERS_EXPORT RWMol *FASTAToMol(const std::string &seq,
                                           bool sanitize, bool lowerD);
 
// \brief construct a protein, DNA or RNA molecule from a FASTA string
/*!
 *   \param seq      - the string to be processed
 *   \param sanitize - toggles sanitization and stereochemistry perception of
 *the molecule
 *   \param flavor   -
 *      0 Protein, L amino acids (default)
 *      1 Protein, D amino acids
 *      2 RNA, no cap
 *      3 RNA, 5' cap
 *      4 RNA, 3' cap
 *      5 RNA, both caps
 *      6 DNA, no cap
 *      7 DNA, 5' cap
 *      8 DNA, 3' cap
 *      9 DNA, both caps
 *
 */
RDKIT_FILEPARSERS_EXPORT RWMol *FASTAToMol(const char *seq,
                                           bool sanitize = true,
                                           int flavor = 0);
//! \overload
RDKIT_FILEPARSERS_EXPORT RWMol *FASTAToMol(const std::string &seq,
                                           bool sanitize = true,
                                           int flavor = 0);
 
// \brief construct a molecule from a HELM string (currently only supports
// peptides)
/*!
 *   \param seq      - the string to be processed
 *   \param sanitize - toggles sanitization and stereochemistry perception of
 *the molecule
 *
 */
RDKIT_FILEPARSERS_EXPORT RWMol *HELMToMol(const char *helm,
                                          bool sanitize = true);
//! \overload
RDKIT_FILEPARSERS_EXPORT RWMol *HELMToMol(const std::string &helm,
                                          bool sanitize = true);
}  // namespace RDKit
 
#endif