guess.h

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//
// Project NuriKit - Copyright 2023 SNU Compbio Lab.
// SPDX-License-Identifier: Apache-2.0
//
 
#ifndef NURI_ALGO_GUESS_H_
#define NURI_ALGO_GUESS_H_
 
#include <absl/base/attributes.h>
 
#include "nuri/core/molecule.h"
 
namespace nuri {
constexpr double kDefaultThreshold = 0.5;

ABSL_MUST_USE_RESULT extern bool
guess_everything(MoleculeMutator &mut, int conf = 0,
                 double threshold = kDefaultThreshold);

extern void guess_connectivity(MoleculeMutator &mut, int conf = 0,
                               double threshold = kDefaultThreshold);

ABSL_MUST_USE_RESULT extern bool guess_all_types(Molecule &mol, int conf = 0);

extern void guess_fcharge_2d(Molecule &mol);

extern void guess_hydrogens_2d(Molecule &mol);

extern void guess_fcharge_hydrogens_2d(Molecule &mol);
 
namespace internal {
  ABSL_MUST_USE_RESULT extern bool guess_update_subs(Molecule &mol);
}  // namespace internal
}  // namespace nuri
 
#endif /* NURI_ALGO_GUESS_H_ */