RDKit
Open-source cheminformatics and machine learning.
PatternFactory.h
Go to the documentation of this file.
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
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
*/
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:516
export.h
RDKIT_SUBSTRUCTLIBRARY_EXPORT
#define RDKIT_SUBSTRUCTLIBRARY_EXPORT
Definition:
export.h:473
RDKit
Std stuff.
Definition:
Abbreviations.h:18
RDKit::addPatterns
RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns(SubstructLibrary &sslib, boost::shared_ptr< FPHolderBase > patterns, int numThreads=1)
GraphMol
SubstructLibrary
PatternFactory.h
Generated on Mon Oct 24 2022 15:23:15 for RDKit by
1.9.4