mol2.h

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//
// Project NuriKit - Copyright 2023 SNU Compbio Lab.
// SPDX-License-Identifier: Apache-2.0
//
 
#ifndef NURI_FMT_MOL2_H_
#define NURI_FMT_MOL2_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_mol2(const std::vector<std::string> &mol2);
 
class Mol2Reader final: public DefaultReaderImpl<read_mol2> {
public:
  using DefaultReaderImpl<read_mol2>::DefaultReaderImpl;
 
  bool getnext(std::vector<std::string> &block) override;
 
  bool bond_valid() const override { return true; }
 
private:
  bool read_mol_header_ = false;
};
 
class Mol2ReaderFactory: public DefaultReaderFactoryImpl<Mol2Reader> {
private:
  static const bool kRegistered ABSL_ATTRIBUTE_UNUSED;
};
 
extern bool write_mol2(std::string &out, const Molecule &mol, int conf = -1,
                       bool write_sub = true);
}  // namespace nuri
 
#endif /* NURI_FMT_MOL2_H_ */