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;
 
  bool hasPrimaryLabel() const override;
 
  void resetPrimaryLabel() const 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;
 
  std::vector<unsigned int> d_ranked_anchors;
};
 
}  // namespace CIPLabeler
}  // namespace RDKit