RDKit: Tautomer.h Source File

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Tautomer.h
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1 //
2 // Copyright (C) 2016 Novartis Institutes for BioMedical Research
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 #pragma once
11 #include "StructChecker.h"
12
13 namespace RDKit {
14 namespace StructureCheck {
15
16 class StructCheckTautomer {
17 RWMol &Mol;
18 const StructCheckerOptions &Options;
19
20 public:
21 StructCheckTautomer(RWMol &mol, const StructCheckerOptions &options)
22 : Mol(mol), Options(options) {}
23 bool applyTautomer(unsigned it);
24 };
25 };
26 }
RDKit::RWMol
RWMol is a molecule class that is intended to be edited.
Definition: RWMol.h:30
StructChecker.h
Contains the public API of the StructChecker.
RDKit::StructureCheck::StructCheckerOptions
Structure Check Options.
Definition: StructChecker.h:120
RDKit
Std stuff.
Definition: Atom.h:29
RDKit::StructureCheck::StructCheckTautomer
Definition: Tautomer.h:16
RDKit::StructureCheck::StructCheckTautomer::StructCheckTautomer
StructCheckTautomer(RWMol &mol, const StructCheckerOptions &options)
Definition: Tautomer.h:21
RDKit::StructureCheck::StructCheckTautomer::applyTautomer
bool applyTautomer(unsigned it)