RDKit: AtropisomerBond.h Source File

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AtropisomerBond.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 AtropisomerBond : public Configuration {
19 public:
20 AtropisomerBond() = delete;
21
22 AtropisomerBond(const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom,
23 Bond::BondStereo cfg);
24
25 void setPrimaryLabel(Descriptor desc) override;
26
27 bool hasPrimaryLabel() const override;
28
29 void resetPrimaryLabel() const override;
30
31 Descriptor label(const Rules &comp) override;
32
33 Descriptor label(Node *root1, Digraph &digraph, const Rules &comp) override;
34
35 private:
36 Bond *dp_bond;
37
38 // bond->getStereo() can return both E/Z or CIS/TRANS,
39 // so we cache CIS/TRANS we found.
40 Bond::BondStereo d_cfg;
41
42 std::vector<unsigned int> d_ranked_anchors;
43};
44
45} // namespace CIPLabeler
46} // namespace RDKit
Configuration.h
RDKit::Atom
The class for representing atoms.
Definition Atom.h:74
RDKit::Bond
class for representing a bond
Definition Bond.h:46
RDKit::Bond::BondStereo
BondStereo
the nature of the bond's stereochem (for cis/trans)
Definition Bond.h:94
RDKit::CIPLabeler::AtropisomerBond::label
Descriptor label(const Rules &comp) override
RDKit::CIPLabeler::AtropisomerBond::setPrimaryLabel
void setPrimaryLabel(Descriptor desc) override
RDKit::CIPLabeler::AtropisomerBond::AtropisomerBond
AtropisomerBond()=delete
RDKit::CIPLabeler::AtropisomerBond::label
Descriptor label(Node *root1, Digraph &digraph, const Rules &comp) override
RDKit::CIPLabeler::AtropisomerBond::resetPrimaryLabel
void resetPrimaryLabel() const override
RDKit::CIPLabeler::AtropisomerBond::hasPrimaryLabel
bool hasPrimaryLabel() const override
RDKit::CIPLabeler::AtropisomerBond::AtropisomerBond
AtropisomerBond(const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom, Bond::BondStereo cfg)
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
Definition CIPLabeler.h:27
RDKit::CIPLabeler::Descriptor
Descriptor
Definition Descriptor.h:25
RDKit
Std stuff.
Definition Abbreviations.h:19