/usr/include/rdkit/GraphMol/FMCS/SubstructMatchCustom.h is in librdkit-dev 201503-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 | //
// Copyright (C) 2014 Novartis Institutes for BioMedical Research
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#pragma once
#include <vector>
#include "FMCS.h"
#include "Graph.h"
#include "MatchTable.h"
namespace RDKit {
namespace FMCS {
typedef std::vector<std::pair<FMCS::Graph::vertex_descriptor, FMCS::Graph::vertex_descriptor> > match_V_t;
bool SubstructMatchCustomTable( const FMCS::Graph& target, const ROMol& target_mol
, const FMCS::Graph& query, const ROMol& querySrc // seed and full source query molecules
, const MatchTable& atomMatchTable, const MatchTable& bondMatchTable
, const MCSParameters* parameters=0 // for final checker (CHIRALITY)
, match_V_t* match=0);
bool SubstructMatchCustom
( const FMCS::Graph& target, const ROMol& mol
, const FMCS::Graph& query, const ROMol& querySrc // seed and full source query molecules
, MCSAtomCompareFunction atomCompare, MCSBondCompareFunction bondCompare
, MCSFinalMatchCheckFunction finalCompare
, const MCSAtomCompareParameters& acp
, const MCSBondCompareParameters& bcp
, void* user_data
, match_V_t* match=0
);
}
}
|