PeptDeepCCSInference.h

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// Copyright (c) 2002-present, OpenMS Team -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg $
// $Authors: Satyam Yadav, Justin Sing $
// --------------------------------------------------------------------------
 
#pragma once
 
#include <OpenMS/config.h>
#include <OpenMS/ML/ONNX/ONNXPredictorBase.h>
 
#include <string>
#include <vector>
 
namespace OpenMS
{
  class OPENMS_DLLAPI PeptDeepCCSInference
  {
  public:
    explicit PeptDeepCCSInference(const std::string& model_path, int intra_op_threads = 4, size_t batch_size = 500);
 
    ~PeptDeepCCSInference();
 
    std::vector<float> predictCCS(
      const std::vector<std::string>& peptides,
      const std::vector<float>& charges);
 
  private:
    ONNXPredictorBase model_;
    size_t batch_size_;
  };
} // namespace OpenMS