RDKit
Open-source cheminformatics and machine learning.
SmartsWrite.h
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1 //
2 // Copyright (C) 2004-2006 Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #include <RDGeneral/export.h>
11 #ifndef _RD_SMARTSWRITE_H
12 #define _RD_SMARTSWRITE_H
13 
14 #include <string>
15 #include <vector>
16 
17 namespace RDKit {
18 class QueryAtom;
19 class QueryBond;
20 namespace SmartsWrite {
21 //! returns the SMARTS for a QueryAtom
22 RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const QueryAtom *qatom);
23 //! returns the SMARTS for a QueryBond
24 RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const QueryBond *qbond,
25  int atomToLeftIdx = -1);
26 } // namespace SmartsWrite
27 
28 class ROMol;
29 //! returns the SMARTS for a molecule
30 RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(const ROMol &mol,
31  bool doIsomericSmarts = true);
32 
34  const std::vector<int>& atomsToUse,
35  const std::vector<int> *bondsToUse = nullptr,
36  bool doIsomericSmarts = true);
37 }; // namespace RDKit
38 
39 #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