RDKit
Open-source cheminformatics and machine learning.
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Priority.h
Go to the documentation of this file.
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//
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//
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// Copyright (C) 2020 Schrödinger, LLC
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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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namespace
RDKit
{
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namespace
CIPLabeler {
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/**
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* Holds some properties that are determined when sorting/prioritising
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* substituents.
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*
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*/
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class
Priority
{
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public
:
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Priority
() =
delete
;
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Priority
(
bool
unique
,
bool
pseudoAsym
)
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: d_unique{
unique
}, d_pseudoAsym{
pseudoAsym
} {}
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/**
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* Indicates whether the substituents were unique (i.e. could be ordered)
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*
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* @return whether the substituents were unique
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*/
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bool
isUnique
()
const
{
return
d_unique; }
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/**
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* Indicates the descriptor type used to. This allows methods that represent
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* pseudo-asymmetric molecules to indicate that the centre is
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* pseudo-asymmetric.
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*
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* @return The type of the descriptor that should be assigned
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*/
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bool
isPseudoAsymetric
()
const
{
return
d_pseudoAsym; }
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private
:
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bool
d_unique;
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bool
d_pseudoAsym;
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};
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}
// namespace CIPLabeler
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}
// namespace RDKit
RDKit::CIPLabeler::Priority
Definition
Priority.h:21
RDKit::CIPLabeler::Priority::isUnique
bool isUnique() const
Definition
Priority.h:33
RDKit::CIPLabeler::Priority::Priority
Priority(bool unique, bool pseudoAsym)
Definition
Priority.h:25
RDKit::CIPLabeler::Priority::Priority
Priority()=delete
RDKit::CIPLabeler::Priority::isPseudoAsymetric
bool isPseudoAsymetric() const
Definition
Priority.h:42
RDKit
Std stuff.
Definition
Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition
RDValue-doublemagic.h:372
GraphMol
CIPLabeler
Priority.h
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