/usr/include/rdkit/GraphMol/Substruct/SubstructUtils.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 | //
// Copyright (C) 2003-2010 Greg Landrum and Rational Discovery LLC
//
// @@ 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.
//
#ifndef _RD_SUBSTRUCT_UTILS_H_
#define _RD_SUBSTRUCT_UTILS_H_
#include "SubstructMatch.h"
#include <boost/smart_ptr.hpp>
namespace RDKit{
class ROMol;
class Atom;
class Bond;
typedef boost::shared_ptr<Atom> ATOM_SPTR;
typedef boost::shared_ptr<Bond> BOND_SPTR;
double toPrime(const MatchVectType &v);
void removeDuplicates(std::vector<MatchVectType> &v,unsigned int nAtoms);
bool atomCompat(const ATOM_SPTR &a1,const ATOM_SPTR &a2,bool useQueryQueryMatches=false);
bool chiralAtomCompat(const ATOM_SPTR &a1,const ATOM_SPTR &a2);
bool bondCompat(const BOND_SPTR &b1,const BOND_SPTR &b2,bool useQueryQueryMatches=false);
}
#endif
|