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//
// Copyright (C) 2004-2021 Greg Landrum and other RDKit contributors
//
// @@ 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_SMARTSWRITE_H_012020
#define RD_SMARTSWRITE_H_012020
#include <string>
#include <vector>
namespace RDKit {
class Atom;
class Bond;
namespace SmartsWrite {
//! returns the SMARTS for an Atom
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const Atom *qatom);
//! returns the SMARTS for a Bond
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const Bond *qbond,
int atomToLeftIdx = -1);
} // namespace SmartsWrite
class ROMol;
//! returns the SMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(const ROMol &mol,
bool doIsomericSmarts = true);
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToSmarts(
const ROMol &mol, const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr, bool doIsomericSmarts = true);
//! returns the CXSMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string MolToCXSmarts(
const ROMol &mol, bool doIsomericSmarts = true);
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToCXSmarts(
const ROMol &mol, const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr, bool doIsomericSmarts = true);
}; // namespace RDKit
#endif
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