MolProcessing.h

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//
//  Copyright (C) 2024 Greg Landrum and other RDKit contributors
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef RD_MOLPROCESSING_H
#define RD_MOLPROCESSING_H
 
#include <vector>
#include <boost/dynamic_bitset.hpp>
#include <DataStructs/BitVects.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/FileParsers/GeneralFileReader.h>
#include <GraphMol/Fingerprints/FingerprintGenerator.h>
#include <GraphMol/Fingerprints/MorganGenerator.h>
 
#ifdef RDK_BUILD_THREADSAFE_SSS
#include <thread>
#include <mutex>
#endif
 
namespace RDKit {
namespace MolProcessing {
namespace details {
RDKIT_MOLPROCESSING_EXPORT extern GeneralMolSupplier::SupplierOptions
    defaultSupplierOptions;
}
namespace details {…}
template <typename OutputType = std::uint32_t>
std::vector<std::unique_ptr<ExplicitBitVect>> getFingerprintsForMolsInFile(
    const std::string &fileName,
    const GeneralMolSupplier::SupplierOptions &options =
        details::defaultSupplierOptions,
    FingerprintGenerator<OutputType> *generator = nullptr);
 
}  // namespace MolProcessing
namespace MolProcessing {…}
}  // namespace RDKit
#endif