Sp2Bond.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 "Configuration.h"
namespace RDKit {
namespace CIPLabeler {
class Sp2Bond : public Configuration {
public:
Sp2Bond() = delete;
Sp2Bond(const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom,
Bond::BondStereo cfg);
void setPrimaryLabel(Descriptor desc) override;
Descriptor label(const Rules &comp) override;
Descriptor label(Node *root1, Digraph &digraph, const Rules &comp) override;
private:
Bond *dp_bond;
// bond->getStereo() can return both E/Z or CIS/TRANS,
// so we cache CIS/TRANS we found.
Bond::BondStereo d_cfg;
}; // namespace CIPLabeler
} // namespace CIPLabeler
} // namespace RDKit
Configuration.h
RDKit::Atom
The class for representing atoms.
Definition: Atom.h:68
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::CIPMol
Definition: CIPMol.h:66
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::Sp2Bond
Definition: Sp2Bond.h:18
RDKit::CIPLabeler::Sp2Bond::setPrimaryLabel
void setPrimaryLabel(Descriptor desc) override
RDKit::CIPLabeler::Sp2Bond::label
Descriptor label(Node *root1, Digraph &digraph, const Rules &comp) override
RDKit::CIPLabeler::Sp2Bond::Sp2Bond
Sp2Bond()=delete
RDKit::CIPLabeler::Sp2Bond::Sp2Bond
Sp2Bond(const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom, Bond::BondStereo cfg)
RDKit::CIPLabeler::Sp2Bond::label
Descriptor label(const Rules &comp) override
RDKit::CIPLabeler::Descriptor
Descriptor
Definition: Descriptor.h:25
RDKit
Std stuff.
Definition: Abbreviations.h:18