RDKit
Open-source cheminformatics and machine learning.
PatternFactory.h
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1 //
2 // Copyright (C) 2020 Brian P. Kelley
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #ifndef RDK_SSSFACTORY
11 #define RDK_SSSFACTORY
12 #include <RDGeneral/export.h>
13 #include "SubstructLibrary.h"
15 
16 namespace RDKit {
17 //! Create pattern fingerprints for the given substructure library
18 //! The substructure library must not already have fingerprints
19 /*
20  \param sslib The substructure library (without pattern fingerprints)
21  \param patterns if supplied, use this pattern holder and take ownership
22  \param numThreads the number of threads to use, -1 for all threads
23  [default 1]
24 */
26  SubstructLibrary &sslib, boost::shared_ptr<FPHolderBase> patterns,
27  int numThreads = 1);
28 
29 //! Create default pattern fingerprints for the given substructure library
30 //! The substructure library must not already have fingerprints
31 /*
32  \param sslib The substructure library (without pattern fingerprints)
33  \param numThreads the number of threads to use, -1 for all threads
34  [default 1]
35 */
37  int numThreads = 1);
38 } // namespace RDKit
39 
40 #endif
Substructure Search a library of molecules.
#define RDKIT_SUBSTRUCTLIBRARY_EXPORT
Definition: export.h:473
Std stuff.
Definition: Abbreviations.h:18
RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns(SubstructLibrary &sslib, boost::shared_ptr< FPHolderBase > patterns, int numThreads=1)