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 
16 namespace RDKit {
17 class QueryAtom;
18 class QueryBond;
19 namespace SmartsWrite {
20 //! returns the SMARTS for a QueryAtom
21 RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const QueryAtom *qatom);
22 //! returns the SMARTS for a QueryBond
23 RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const QueryBond *qbond, int atomToLeftIdx = -1);
24 }
25 
26 class ROMol;
27 //! returns the SMARTS for a molecule
28 RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(ROMol &mol, bool doIsomericSmarts = true);
29 };
30 
31 #endif
Class for storing atomic queries.
Definition: QueryAtom.h:27
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const QueryAtom *qatom)
returns the SMARTS for a QueryAtom
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(ROMol &mol, bool doIsomericSmarts=true)
returns the SMARTS for a molecule
#define RDKIT_SMILESPARSE_EXPORT
Definition: export.h:593
Std stuff.
Definition: Atom.h:30
Class for storing Bond queries.
Definition: QueryBond.h:28
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const QueryBond *qbond, int atomToLeftIdx=-1)
returns the SMARTS for a QueryBond