RDKit: SubstructUtils.h Source File

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SubstructUtils.h
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1 //
2 // Copyright (C) 2003-2010 Greg Landrum and Rational Discovery LLC
3 //
4 // @@ All Rights Reserved @@
5 // This file is part of the RDKit.
6 // The contents are covered by the terms of the BSD license
7 // which is included in the file license.txt, found at the root
8 // of the RDKit source tree.
9 //
10 #ifndef _RD_SUBSTRUCT_UTILS_H_
11 #define _RD_SUBSTRUCT_UTILS_H_
12
13 #include "SubstructMatch.h"
14 #include <boost/smart_ptr.hpp>
15
16 namespace RDKit {
17 class ROMol;
18 class Atom;
19 class Bond;
20 typedef boost::shared_ptr<Atom> ATOM_SPTR;
21 typedef boost::shared_ptr<Bond> BOND_SPTR;
22
23 double toPrime(const MatchVectType &v);
24 void removeDuplicates(std::vector<MatchVectType> &v, unsigned int nAtoms);
25 bool atomCompat(const ATOM_SPTR &a1, const ATOM_SPTR &a2,
26 bool useQueryQueryMatches = false);
27 bool chiralAtomCompat(const ATOM_SPTR &a1, const ATOM_SPTR &a2);
28 bool bondCompat(const BOND_SPTR &b1, const BOND_SPTR &b2,
29 bool useQueryQueryMatches = false);
30 }
31
32 #endif
RDKit::BOND_SPTR
boost::shared_ptr< Bond > BOND_SPTR
Definition: ROMol.h:41
RDKit::MatchVectType
std::vector< std::pair< int, int > > MatchVectType
used to return matches from substructure searching, The format is (queryAtomIdx, molAtomIdx) ...
Definition: FragFPGenerator.h:23
RDKit::ATOM_SPTR
boost::shared_ptr< Atom > ATOM_SPTR
Definition: Bond.h:26
SubstructMatch.h
RDKit::bondCompat
bool bondCompat(const BOND_SPTR &b1, const BOND_SPTR &b2, bool useQueryQueryMatches=false)
RDKit::chiralAtomCompat
bool chiralAtomCompat(const ATOM_SPTR &a1, const ATOM_SPTR &a2)
RDKit::removeDuplicates
void removeDuplicates(std::vector< MatchVectType > &v, unsigned int nAtoms)
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::toPrime
double toPrime(const MatchVectType &v)
RDKit::atomCompat
bool atomCompat(const ATOM_SPTR &a1, const ATOM_SPTR &a2, bool useQueryQueryMatches=false)