RDKit: Rule4b.h Source File

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Rule4b.h
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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 <vector>
14
15#include "SequenceRule.h"
16
17namespace RDKit {
18namespace CIPLabeler {
19
20/**
21 * A descriptor pair rule. This rule defines that like descriptor pairs have
22 * priority over unlike descriptor pairs.
23 *
24 */
25 class Rule4b : public SequenceRule {
26 public:
27 Rule4b();
28
29 Rule4b(Descriptor ref);
30
31 int compare(const Edge *a, const Edge *b) const override;
32
33 private:
34 const Descriptor d_ref = Descriptor::NONE;
35
36 std::vector<Descriptor> getReferenceDescriptors(const Node *node) const;
37
38 bool hasDescriptors(const Node *node) const;
39
40 bool getReference(const std::vector<const Node *> &nodes,
41 std::vector<Descriptor> &result) const;
42
43 std::vector<std::vector<const Node *>> initialLevel(const Node *node) const;
44
45 std::vector<std::vector<const Node *>> getNextLevel(
46 const std::vector<std::vector<const Node *>> &prevLevel) const;
47
48 std::vector<const Node *> toNodeList(
49 const std::vector<Edge *> &eqEdges) const;
50
51 std::vector<PairList> newPairLists(
52 const std::vector<Descriptor> &descriptors) const;
53
54 void fillPairs(const Node *beg, PairList &plist) const;
55
56 int comparePairs(const Node *a, const Node *b, Descriptor refA,
57 Descriptor refB) const;
58
59 Sort getRefSorter(const SequenceRule *replacement_rule) const;
60};
61
62} // namespace CIPLabeler
63} // 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::Rule4b::Rule4b
Rule4b(Descriptor ref)
RDKit::CIPLabeler::Rule4b::Rule4b
Rule4b()
RDKit::CIPLabeler::Rule4b::compare
int compare(const Edge *a, const Edge *b) const override
RDKit::CIPLabeler::SequenceRule::SequenceRule
SequenceRule()
RDKit::CIPLabeler::Sort
Definition Sort.h:28
RDKit::CIPLabeler
Definition CIPLabeler.h:27
RDKit::CIPLabeler::Descriptor
Descriptor
Definition Descriptor.h:25
RDKit::CIPLabeler::Descriptor::NONE
@ NONE
Definition Descriptor.h:26
RDKit
Std stuff.
Definition Abbreviations.h:19