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48 lines
1.3 KiB
C++
48 lines
1.3 KiB
C++
//
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// Copyright (C) 2015 Greg Landrum and NextMove Software
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef _RD_SEQUENCEWRITE_H_
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#define _RD_SEQUENCEWRITE_H_
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#include <string>
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namespace RDKit {
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class ROMol;
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// \brief construct a sequence string from a molecule (currently only supports
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// peptides)
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/*!
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* \param mol - the molecule to work with
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*
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* \note \c mol should contain monomer information in \c AtomMonomerInfo
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*structures
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*/
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RDKIT_FILEPARSERS_EXPORT std::string MolToSequence(const ROMol &mol);
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// \brief construct a FASTA string from a molecule (currently only supports
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// peptides)
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/*!
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* \param mol - the molecule to work with
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*
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* \note \c mol should contain monomer information in \c AtomMonomerInfo
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*structures
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*/
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RDKIT_FILEPARSERS_EXPORT std::string MolToFASTA(const ROMol &mol);
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// \brief construct a HELM string from a molecule (currently only supports
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// peptides)
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/*!
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* \param mol - the molecule to work with
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*
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* \note \c mol should contain monomer information in \c AtomMonomerInfo
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*structures
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*/
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RDKIT_FILEPARSERS_EXPORT std::string MolToHELM(const ROMol &mol);
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} // namespace RDKit
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#endif
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