sdf.h

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//
// Project NuriKit - Copyright 2023 SNU Compbio Lab.
// SPDX-License-Identifier: Apache-2.0
//
 
#ifndef NURI_FMT_SDF_H_
#define NURI_FMT_SDF_H_

#include <string>
#include <vector>
 
#include <absl/base/attributes.h>
 
#include "nuri/core/molecule.h"
#include "nuri/fmt/base.h"
 
namespace nuri {
extern Molecule read_sdf(const std::vector<std::string> &sdf);
 
class SDFReader final: public DefaultReaderImpl<read_sdf> {
public:
  using DefaultReaderImpl<read_sdf>::DefaultReaderImpl;
 
  bool getnext(std::vector<std::string> &block) override;
 
  bool bond_valid() const override { return true; }
};
 
class SDFReaderFactory: public DefaultReaderFactoryImpl<SDFReader> {
private:
  static const bool kRegistered ABSL_ATTRIBUTE_UNUSED;
};
 
enum class SDFVersion {
  kAutomatic,
  kV2000,
  kV3000,
};

extern bool write_sdf(std::string &out, const Molecule &mol, int conf = -1,
                      SDFVersion ver = SDFVersion::kAutomatic);
}  // namespace nuri
 
#endif /* NURI_FMT_SDF_H_ */