SmartsWrite.h
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//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ 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
#define _RD_SMARTSWRITE_H
#include <string>
#include <vector>
namespace RDKit {
class QueryAtom;
class QueryBond;
namespace SmartsWrite {
//! returns the SMARTS for a QueryAtom
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const QueryAtom *qatom);
//! returns the SMARTS for a QueryBond
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const QueryBond *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);
}; // namespace RDKit
#endif
RDKit::SmartsWrite::GetBondSmarts
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const QueryBond *qbond, int atomToLeftIdx=-1)
returns the SMARTS for a QueryBond
RDKit::QueryBond
Class for storing Bond queries.
Definition: QueryBond.h:28
RDKit::ROMol
Definition: ROMol.h:171
RDKit::SmartsWrite::GetAtomSmarts
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const QueryAtom *qatom)
returns the SMARTS for a QueryAtom
RDKit::MolFragmentToSmarts
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToSmarts(const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, bool doIsomericSmarts=true)
RDKit
Std stuff.
Definition: Atom.h:30
RDKIT_SMILESPARSE_EXPORT
#define RDKIT_SMILESPARSE_EXPORT
Definition: export.h:632
RDKit::MolToSmarts
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(const ROMol &mol, bool doIsomericSmarts=true)
returns the SMARTS for a molecule
RDKit::QueryAtom
Class for storing atomic queries.
Definition: QueryAtom.h:27
export.h