RDKit
Open-source cheminformatics and machine learning.
Rule5New.h
Go to the documentation of this file.
1
//
2
//
3
// Copyright (C) 2020 Schrödinger, LLC
4
//
5
// @@ All Rights Reserved @@
6
// This file is part of the RDKit.
7
// The contents are covered by the terms of the BSD license
8
// which is included in the file license.txt, found at the root
9
// of the RDKit source tree.
10
//
11
#pragma once
12
13
#include "
SequenceRule.h
"
14
15
namespace
RDKit
{
16
namespace
CIPLabeler {
17
18
/**
19
* A descriptor pair rule. This rule defines that like descriptor pairs have
20
* priority over unlike descriptor pairs.
21
*
22
*/
23
class
Rule5New
:
public
SequenceRule
{
24
public
:
25
Rule5New
();
26
27
Rule5New
(
Descriptor
ref);
28
29
int
compare
(
const
Edge
*a,
const
Edge
*b)
const override
;
30
31
private
:
32
const
Descriptor
d_ref =
Descriptor::NONE
;
33
34
void
fillPairs(
const
Node
*beg,
PairList
&plist)
const
;
35
36
Sort
getRefSorter(
const
SequenceRule
*replacement_rule)
const
;
37
};
38
39
}
// namespace CIPLabeler
40
}
// namespace RDKit
SequenceRule.h
RDKit::CIPLabeler::Edge
Definition:
Edge.h:23
RDKit::CIPLabeler::Node
Definition:
Node.h:27
RDKit::CIPLabeler::PairList
Definition:
Pairlist.h:32
RDKit::CIPLabeler::Rule5New
Definition:
Rule5New.h:23
RDKit::CIPLabeler::Rule5New::Rule5New
Rule5New(Descriptor ref)
RDKit::CIPLabeler::Rule5New::compare
int compare(const Edge *a, const Edge *b) const override
RDKit::CIPLabeler::Rule5New::Rule5New
Rule5New()
RDKit::CIPLabeler::SequenceRule
Definition:
SequenceRule.h:36
RDKit::CIPLabeler::Sort
Definition:
Sort.h:28
RDKit::CIPLabeler::Descriptor
Descriptor
Definition:
Descriptor.h:25
RDKit::CIPLabeler::Descriptor::NONE
@ NONE
RDKit
Std stuff.
Definition:
Abbreviations.h:19
GraphMol
CIPLabeler
rules
Rule5New.h
Generated on Wed Jan 17 2024 13:03:19 for RDKit by
1.9.4