RDKit: Tetrahedral.h Source File

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Tetrahedral.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 "Configuration.h"
14
15namespace RDKit {
16namespace CIPLabeler {
17
18 class Tetrahedral : public Configuration {
19 public:
20 Tetrahedral() = delete;
21
22 Tetrahedral(const CIPMol &mol, Atom *focus);
23
24 void setPrimaryLabel(Descriptor desc) override;
25
26 bool hasPrimaryLabel() const override;
27
28 void resetPrimaryLabel() const override;
29
30 Descriptor label(const Rules &comp) override;
31
32 Descriptor label(Node *node, Digraph &digraph, const Rules &comp) override;
33
34 private:
35 Descriptor label(Node *node, const Rules &comp);
36
37 std::vector<unsigned int> d_ranked_anchors;
38};
39
40} // namespace CIPLabeler
41} // namespace RDKit
Configuration.h
RDKit::Atom
The class for representing atoms.
Definition Atom.h:74
RDKit::CIPLabeler::CIPMol
Definition CIPMol.h:66
RDKit::CIPLabeler::Configuration::Configuration
Configuration()=delete
RDKit::CIPLabeler::Digraph
Definition Digraph.h:48
RDKit::CIPLabeler::Node
Definition Node.h:27
RDKit::CIPLabeler::Rules
Definition Rules.h:22
RDKit::CIPLabeler::Tetrahedral::setPrimaryLabel
void setPrimaryLabel(Descriptor desc) override
RDKit::CIPLabeler::Tetrahedral::Tetrahedral
Tetrahedral(const CIPMol &mol, Atom *focus)
RDKit::CIPLabeler::Tetrahedral::resetPrimaryLabel
void resetPrimaryLabel() const override
RDKit::CIPLabeler::Tetrahedral::Tetrahedral
Tetrahedral()=delete
RDKit::CIPLabeler::Tetrahedral::label
Descriptor label(const Rules &comp) override
RDKit::CIPLabeler::Tetrahedral::hasPrimaryLabel
bool hasPrimaryLabel() const override
RDKit::CIPLabeler::Tetrahedral::label
Descriptor label(Node *node, Digraph &digraph, const Rules &comp) override
RDKit::CIPLabeler
Definition CIPLabeler.h:27
RDKit::CIPLabeler::Descriptor
Descriptor
Definition Descriptor.h:25
RDKit
Std stuff.
Definition Abbreviations.h:19