RDKit
Open-source cheminformatics and machine learning.
Tautomer.h
Go to the documentation of this file.
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//
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// Copyright (C) 2016 Novartis Institutes for BioMedical Research
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#pragma once
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#include "
StructChecker.h
"
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namespace
RDKit
{
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namespace
StructureCheck {
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class
StructCheckTautomer
{
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RWMol
&Mol;
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const
StructCheckerOptions
&Options;
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public
:
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StructCheckTautomer
(
RWMol
&mol,
const
StructCheckerOptions
&options)
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: Mol(mol), Options(options) {}
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bool
applyTautomer
(
unsigned
it);
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};
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};
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}
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)
GraphMol
StructChecker
Tautomer.h
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