SmilesBondStereo.h

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#include "Molassembler/Graph/PrivateGraph.h"
#include "boost/optional.hpp"

namespace Scine {
namespace Molassembler {

class Molecule;
class BondStereopermutator;

namespace IO {

struct SmilesBondStereo {
  boost::optional<PrivateGraph::Vertex> left;
  PrivateGraph::Vertex right;
  boost::optional<PrivateGraph::Vertex> upOfLeft;
  boost::optional<PrivateGraph::Vertex> downOfLeft;
  boost::optional<PrivateGraph::Vertex> upOfRight;
  boost::optional<PrivateGraph::Vertex> downOfRight;

  unsigned findAssignment(
    BondStereopermutator stereopermutator,
    const Molecule& mol,
    const std::vector<PrivateGraph::Vertex>& indexInComponentMap
  ) const;
};

} // namespace IO
} // namespace Molassembler
} // namespace Scine