RDKit
Open-source cheminformatics and machine learning.
SmartsWrite.h
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1//
2// Copyright (C) 2004-2021 Greg Landrum and other RDKit contributors
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_012020
12#define RD_SMARTSWRITE_H_012020
13
14#include <string>
15#include <vector>
16
17namespace RDKit {
18class Atom;
19class Bond;
20namespace SmartsWrite {
21//! returns the SMARTS for an Atom
23//! returns the SMARTS for a Bond
25 int atomToLeftIdx = -1);
26} // namespace SmartsWrite
27
28class ROMol;
29//! returns the SMARTS for a molecule
31 bool doIsomericSmarts = true);
32
34 const ROMol &mol, const std::vector<int> &atomsToUse,
35 const std::vector<int> *bondsToUse = nullptr, bool doIsomericSmarts = true);
36
37//! returns the CXSMARTS for a molecule
39 const ROMol &mol, bool doIsomericSmarts = true);
40
42 const ROMol &mol, const std::vector<int> &atomsToUse,
43 const std::vector<int> *bondsToUse = nullptr, bool doIsomericSmarts = true);
44}; // namespace RDKit
45
46#endif
The class for representing atoms.
Definition: Atom.h:68
class for representing a bond
Definition: Bond.h:47
#define RDKIT_SMILESPARSE_EXPORT
Definition: export.h:449
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const Atom *qatom)
returns the SMARTS for an Atom
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const Bond *qbond, int atomToLeftIdx=-1)
returns the SMARTS for a Bond
Std stuff.
Definition: Abbreviations.h:18
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(const ROMol &mol, bool doIsomericSmarts=true)
returns the SMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToCXSmarts(const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, bool doIsomericSmarts=true)
RDKIT_SMILESPARSE_EXPORT std::string MolToCXSmarts(const ROMol &mol, bool doIsomericSmarts=true)
returns the CXSMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToSmarts(const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, bool doIsomericSmarts=true)