RDKit
Open-source cheminformatics and machine learning.
Tetrahedral.h
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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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#include "
Configuration.h
"
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namespace
RDKit
{
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namespace
CIPLabeler {
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class
Tetrahedral
:
public
Configuration
{
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public
:
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Tetrahedral
() =
delete
;
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Tetrahedral
(
const
CIPMol
&mol,
Atom
*focus);
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void
setPrimaryLabel
(
Descriptor
desc)
override
;
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Descriptor
label
(
const
Rules
&comp)
override
;
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Descriptor
label
(
Node
*node,
Digraph
&digraph,
const
Rules
&comp)
override
;
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private
:
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Descriptor
label
(
Node
*node,
const
Rules
&comp)
const
;
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};
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}
// namespace CIPLabeler
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}
// namespace RDKit
Configuration.h
RDKit::Atom
The class for representing atoms.
Definition:
Atom.h:69
RDKit::CIPLabeler::CIPMol
Definition:
CIPMol.h:64
RDKit::CIPLabeler::Configuration
Definition:
Configuration.h:29
RDKit::CIPLabeler::Digraph
Definition:
Digraph.h:46
RDKit::CIPLabeler::Node
Definition:
Node.h:27
RDKit::CIPLabeler::Rules
Definition:
Rules.h:22
RDKit::CIPLabeler::Tetrahedral
Definition:
Tetrahedral.h:18
RDKit::CIPLabeler::Tetrahedral::setPrimaryLabel
void setPrimaryLabel(Descriptor desc) override
RDKit::CIPLabeler::Tetrahedral::Tetrahedral
Tetrahedral(const CIPMol &mol, Atom *focus)
RDKit::CIPLabeler::Tetrahedral::Tetrahedral
Tetrahedral()=delete
RDKit::CIPLabeler::Tetrahedral::label
Descriptor label(const Rules &comp) override
RDKit::CIPLabeler::Tetrahedral::label
Descriptor label(Node *node, Digraph &digraph, const Rules &comp) override
RDKit::CIPLabeler::Descriptor
Descriptor
Definition:
Descriptor.h:25
RDKit
Std stuff.
Definition:
Abbreviations.h:17
GraphMol
CIPLabeler
configs
Tetrahedral.h
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