RDKit: PatternFactory.h Source File

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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"
14#include <GraphMol/FileParsers/MolSupplier.h>
15
16namespace 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*/
25 RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns(
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*/
36 RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns(SubstructLibrary &sslib,
37 int numThreads = 1);
38} // namespace RDKit
39
40#endif
MolSupplier.h
SubstructLibrary.h
RDKit::SubstructLibrary
Substructure Search a library of molecules.
Definition SubstructLibrary.h:519
export.h
RDKIT_SUBSTRUCTLIBRARY_EXPORT
#define RDKIT_SUBSTRUCTLIBRARY_EXPORT
Definition export.h:561
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::addPatterns
RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns(SubstructLibrary &sslib, boost::shared_ptr< FPHolderBase > patterns, int numThreads=1)