mirror of
https://github.com/rdkit/rdkit.git
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4c0a99f2ad
* Add threaded pattern generator to help speed up library creation * Add size to FPHolderBase * Add more complete python wrapper, fix leak in doctest * Add basic usage test for addPatterns, fix I/O leak * Add basic test for trusted smiles * Actually add the new code * Export addPatterns on windows * Try fixing the cartridge build * Change pattern_factory to PatternFactory * Change boost::ref to std::ref
26 lines
838 B
C++
26 lines
838 B
C++
//
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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
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