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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;
}
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 RDKit
#endif
BitVects.h
Pulls in all the BitVect classes.
FingerprintGenerator.h
GeneralFileReader.h
MorganGenerator.h
RDKitBase.h
pulls in the core RDKit functionality
RDKit::FingerprintGenerator
class that generates same fingerprint style for different output formats
Definition FingerprintGenerator.h:301
export.h
RDKIT_MOLPROCESSING_EXPORT
#define RDKIT_MOLPROCESSING_EXPORT
Definition export.h:345
RDKit::MolProcessing::details::defaultSupplierOptions
RDKIT_MOLPROCESSING_EXPORT GeneralMolSupplier::SupplierOptions defaultSupplierOptions
RDKit::MolProcessing::getFingerprintsForMolsInFile
std::vector< std::unique_ptr< ExplicitBitVect > > getFingerprintsForMolsInFile(const std::string &fileName, const GeneralMolSupplier::SupplierOptions &options=details::defaultSupplierOptions, FingerprintGenerator< OutputType > *generator=nullptr)
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::rdvalue_is
bool rdvalue_is(const RDValue_cast_t)
Definition RDValue-doublemagic.h:372
RDKit::GeneralMolSupplier::SupplierOptions
Definition GeneralFileReader.h:28