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38 lines
944 B
C++
38 lines
944 B
C++
//
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// Copyright (C) 2003-2006 Rational Discovery LLC
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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 _RD_FRAG_FP_GENERATOR_H_
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#define _RD_FRAG_FP_GENERATOR_H_
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#include <vector>
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#include <Catalogs/Catalog.h>
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#include "FragCatalogEntry.h"
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#include "FragCatParams.h"
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class ExplicitBitVect;
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namespace RDKit {
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class ROMol;
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typedef RDCatalog::HierarchCatalog<FragCatalogEntry, FragCatParams, int>
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FragCatalog;
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typedef std::vector<std::pair<int, int> > MatchVectType;
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class FragFPGenerator {
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public:
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FragFPGenerator() {}
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ExplicitBitVect *getFPForMol(const ROMol &mol, const FragCatalog &fcat);
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private:
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void computeFP(const ROMol &mol, const FragCatalog &fcat,
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const MatchVectType &aidToFid, ExplicitBitVect *fp);
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};
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}
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#endif
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