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86 lines
2.6 KiB
C++
86 lines
2.6 KiB
C++
//
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// Copyright (C) 2013 Greg Landrum
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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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#include <RDGeneral/export.h>
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#ifndef _RD_REDUCEDGRAPHS_H_
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#define _RD_REDUCEDGRAPHS_H_
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#include <vector>
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#include <cstdint>
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#include <boost/dynamic_bitset.hpp>
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#include <Numerics/Vector.h>
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namespace RDKit {
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class ROMol;
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namespace ReducedGraphs {
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//! \brief Generates a reduced graph representation of a molecule
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/*!
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\param mol: the molecule to be fingerprinted
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\return a new molecule
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<b>Notes:</b>
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- the caller is responsible for <tt>delete</tt>ing the result
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*/
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RDKIT_REDUCEDGRAPHS_EXPORT ROMol *generateMolExtendedReducedGraph(
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const ROMol &mol,
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std::vector<boost::dynamic_bitset<>> *atomTypes = nullptr);
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//! \brief Generates a ErG fingerprint vector for a molecule that's already a
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// reduced graph
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/*!
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\param mol: the molecule to be fingerprinted
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\param atomTypes: [optional] contains bit vectors indicating whether each
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atom in
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the molecule matches each type.
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\param fuzzIncrement: amount to be added to neighboring bins
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\param minPath: minimum distance (in bonds) to be considered
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\param maxPath: maximum distance (in bonds) to be considered
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\return the fingerprint, as a DoubleVector
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<b>Notes:</b>
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- the caller is responsible for <tt>delete</tt>ing the result
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*/
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RDKIT_REDUCEDGRAPHS_EXPORT RDNumeric::DoubleVector *
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generateErGFingerprintForReducedGraph(
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const ROMol &mol, std::vector<boost::dynamic_bitset<>> *atomTypes = nullptr,
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double fuzzIncrement = 0.3, unsigned int minPath = 1,
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unsigned int maxPath = 15);
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//! \brief Generates a ErG fingerprint vector for a molecule
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/*!
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\param mol: the molecule to be fingerprinted
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\param atomTypes: [optional] contains bit vectors indicating whether each
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atom in
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the molecule matches each type.
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\param fuzzIncrement: amount to be added to neighboring bins
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\param minPath: minimum distance (in bonds) to be considered
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\param maxPath: maximum distance (in bonds) to be considered
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\return the fingerprint, as a DoubleVector
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<b>Notes:</b>
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- the caller is responsible for <tt>delete</tt>ing the result
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*/
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RDKIT_REDUCEDGRAPHS_EXPORT RDNumeric::DoubleVector *getErGFingerprint(
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const ROMol &mol, std::vector<boost::dynamic_bitset<>> *atomTypes = nullptr,
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double fuzzIncrement = 0.3, unsigned int minPath = 1,
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unsigned int maxPath = 15);
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} // namespace ReducedGraphs
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} // namespace RDKit
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#endif
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