RDKit
Open-source cheminformatics and machine learning.
PatternFactory.h
Go to the documentation of this file.
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//
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// Copyright (C) 2020 Brian P. Kelley
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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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#ifndef RDK_SSSFACTORY
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#define RDK_SSSFACTORY
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#include <
RDGeneral/export.h
>
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#include "
SubstructLibrary.h
"
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#include <
GraphMol/FileParsers/MolSupplier.h
>
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namespace
RDKit
{
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//! Create pattern fingerprints for the given substructure library
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//! The substructure library must not already have fingepints
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/*
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\param sslib The substructure library (without pattern fingerprints)
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\param numThreads the number of threads to use, -1 for all threads [default 1]
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*/
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RDKIT_SUBSTRUCTLIBRARY_EXPORT
void
addPatterns
(
SubstructLibrary
&sslib,
int
numThreads=1);
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}
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#endif
RDKit::SubstructLibrary
Substructure Search a library of molecules.
Definition:
SubstructLibrary.h:367
RDKit
Std stuff.
Definition:
Atom.h:30
MolSupplier.h
SubstructLibrary.h
RDKit::addPatterns
RDKIT_SUBSTRUCTLIBRARY_EXPORT void addPatterns(SubstructLibrary &sslib, int numThreads=1)
RDKIT_SUBSTRUCTLIBRARY_EXPORT
#define RDKIT_SUBSTRUCTLIBRARY_EXPORT
Definition:
export.h:684
export.h
GraphMol
SubstructLibrary
PatternFactory.h
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