RDKit
Open-source cheminformatics and machine learning.
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MolProcessing.h
Go to the documentation of this file.
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//
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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::u
int
32_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
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
GraphMol
MolProcessing
MolProcessing.h
Generated on Sun Dec 22 2024 04:42:57 for RDKit by
1.9.8