/usr/include/rdkit/GraphMol/FileParsers/SequenceWriters.h is in librdkit-dev 201603.5-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 | //
// Copyright (C) 2015 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.
//
#ifndef _RD_SEQUENCEWRITE_H_
#define _RD_SEQUENCEWRITE_H_
#include <string>
namespace RDKit {
class ROMol;
// \brief construct a sequence string from a molecule (currently only supports
// peptides)
/*!
* \param mol - the molecule to work with
*
* \note \c mol should contain monomer information in \c AtomMonomerInfo
*structures
*/
std::string MolToSequence(const ROMol &mol);
// \brief construct a FASTA string from a molecule (currently only supports
// peptides)
/*!
* \param mol - the molecule to work with
*
* \note \c mol should contain monomer information in \c AtomMonomerInfo
*structures
*/
std::string MolToFASTA(const ROMol &mol);
// \brief construct a HELM string from a molecule (currently only supports
// peptides)
/*!
* \param mol - the molecule to work with
*
* \note \c mol should contain monomer information in \c AtomMonomerInfo
*structures
*/
std::string MolToHELM(const ROMol &mol);
}
#endif
|