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AtropisomerBond.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 AtropisomerBond : public Configuration {
public:
AtropisomerBond() = delete;
AtropisomerBond(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:75
RDKit::Bond
class for representing a bond
Definition Bond.h:47
RDKit::Bond::BondStereo
BondStereo
the nature of the bond's stereochem (for cis/trans)
Definition Bond.h:95
RDKit::CIPLabeler::AtropisomerBond
Definition AtropisomerBond.h:18
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::AtropisomerBond
AtropisomerBond(const CIPMol &mol, Bond *bond, Atom *startAtom, Atom *endAtom, Bond::BondStereo cfg)
RDKit::CIPLabeler::CIPMol
Definition CIPMol.h:66
RDKit::CIPLabeler::Configuration
Definition Configuration.h:29
RDKit::CIPLabeler::Digraph
Definition Digraph.h:48
RDKit::CIPLabeler::Node
Definition Node.h:27
RDKit::CIPLabeler::Rules
Definition Rules.h:22
RDKit::CIPLabeler::Descriptor
Descriptor
Definition Descriptor.h:25
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372