Rule4b.h
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//
//
// Copyright (C) 2020 Schrödinger, LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#pragma once
#include <vector>
#include "SequenceRule.h"
namespace RDKit {
namespace CIPLabeler {
/**
* A descriptor pair rule. This rule defines that like descriptor pairs have
* priority over unlike descriptor pairs.
*
*/
class Rule4b : public SequenceRule {
public:
Rule4b();
Rule4b(Descriptor ref);
int compare(const Edge *a, const Edge *b) const override;
private:
const Descriptor d_ref = Descriptor::NONE;
std::vector<Descriptor> getReferenceDescriptors(const Node *node) const;
bool hasDescriptors(const Node *node) const;
bool getReference(const std::vector<const Node *> &nodes,
std::vector<Descriptor> &result) const;
std::vector<std::vector<const Node *>> initialLevel(const Node *node) const;
std::vector<std::vector<const Node *>> getNextLevel(
const std::vector<std::vector<const Node *>> &prevLevel) const;
std::vector<const Node *> toNodeList(
const std::vector<Edge *> &eqEdges) const;
std::vector<PairList> newPairLists(
const std::vector<Descriptor> &descriptors) const;
void fillPairs(const Node *beg, PairList &plist) const;
int comparePairs(const Node *a, const Node *b, Descriptor refA,
Descriptor refB) const;
Sort getRefSorter(const SequenceRule *replacement_rule) const;
};
} // namespace CIPLabeler
} // 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
Definition: Rule4b.h:25
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
Definition: SequenceRule.h:35
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:18