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 #ifndef _RD_SMARTSWRITE_H
11 #define _RD_SMARTSWRITE_H
12 
13 #include <string>
14 
15 namespace RDKit {
16 class QueryAtom;
17 class QueryBond;
18 namespace SmartsWrite {
19 //! returns the SMARTS for a QueryAtom
20 std::string GetAtomSmarts(const QueryAtom *qatom);
21 //! returns the SMARTS for a QueryBond
22 std::string GetBondSmarts(const QueryBond *qbond, int atomToLeftIdx = -1);
23 }
24 
25 class ROMol;
26 //! returns the SMARTS for a molecule
27 std::string MolToSmarts(ROMol &mol, bool doIsomericSmarts = false);
28 };
29 
30 #endif
Class for storing atomic queries.
Definition: QueryAtom.h:26
std::string GetAtomSmarts(const QueryAtom *qatom)
returns the SMARTS for a QueryAtom
std::string MolToSmarts(ROMol &mol, bool doIsomericSmarts=false)
returns the SMARTS for a molecule
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:106
std::string GetBondSmarts(const QueryBond *qbond, int atomToLeftIdx=-1)
returns the SMARTS for a QueryBond
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
Class for storing Bond queries.
Definition: QueryBond.h:27