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5b584a9d88
* rename Code/GraphMol/MolProcessing/Processing.h to Code/GraphMol/MolProcessing/MolProcessing.h * fixed #includes
43 lines
1.2 KiB
C++
43 lines
1.2 KiB
C++
//
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// Copyright (C) 2024 Greg Landrum and other RDKit contributors
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef RD_MOLPROCESSING_H
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#define RD_MOLPROCESSING_H
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#include <vector>
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#include <boost/dynamic_bitset.hpp>
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#include <DataStructs/BitVects.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/FileParsers/GeneralFileReader.h>
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#include <GraphMol/Fingerprints/FingerprintGenerator.h>
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#include <GraphMol/Fingerprints/MorganGenerator.h>
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#ifdef RDK_BUILD_THREADSAFE_SSS
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#include <thread>
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#include <mutex>
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#endif
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namespace RDKit {
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namespace MolProcessing {
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namespace details {
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RDKIT_MOLPROCESSING_EXPORT extern GeneralMolSupplier::SupplierOptions
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defaultSupplierOptions;
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}
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template <typename OutputType = std::uint32_t>
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std::vector<std::unique_ptr<ExplicitBitVect>> getFingerprintsForMolsInFile(
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const std::string &fileName,
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const GeneralMolSupplier::SupplierOptions &options =
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details::defaultSupplierOptions,
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FingerprintGenerator<OutputType> *generator = nullptr);
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} // namespace MolProcessing
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} // namespace RDKit
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#endif
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